TY  - JOUR
AU  - Jovanović, Dušica
AU  - Schön, Johann Christian
AU  - Zagorac, Dejan
AU  - Zarubica, Aleksandra
AU  - Matović, Branko
AU  - Zagorac, Jelena
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11724
AB  - Studying the interaction of inorganic systems with organic ones is a highly important avenue for finding new drugs and treatment methods. Tumor cells show an increased demand for amino acids due to their rapid proliferation; thus, targeting their metabolism is becoming a potential oncological therapeutic strategy. One of the inorganic materials that show antitumor properties is titanium dioxide, while its doping was found to enhance interactions with biological systems. Thus, in this study, we investigated the energy landscape of glutamine (L), an amino acid, on pristine and doped TiO2 surfaces. We first locally optimized 2D-slab structures of pristine and Au/Ag/Cu-doped anatase (001 and 101 surfaces) and similarly optimized a single molecule of glutamine in vacuum. Next, we placed the pre-optimized glutamine molecule in various orientations and on a variety of locations onto the relaxed substrate surfaces (in vacuum) and performed ab initio relaxations of the molecule on the substrate slabs. We employed the DFT method with a GGA-PBE functional implemented in the Quantum Espresso code. Comparisons of the optimized conformations and electronic structures of the amino acid in vacuum and on the surfaces yield useful insights into various biological processes.
T2  - Nanomaterials
T1  - Energy Landscape of Relaxation and Interaction of an Amino Acid, Glutamine (L), on Pristine and Au/Ag/Cu-Doped TiO2 Surfaces
VL  - 13
IS  - 19
SP  - 2688
DO  - 10.3390/nano13192688
ER  - 

@article{
author = "Jovanović, Dušica and Schön, Johann Christian and Zagorac, Dejan and Zarubica, Aleksandra and Matović, Branko and Zagorac, Jelena",
year = "2023",
abstract = "Studying the interaction of inorganic systems with organic ones is a highly important avenue for finding new drugs and treatment methods. Tumor cells show an increased demand for amino acids due to their rapid proliferation; thus, targeting their metabolism is becoming a potential oncological therapeutic strategy. One of the inorganic materials that show antitumor properties is titanium dioxide, while its doping was found to enhance interactions with biological systems. Thus, in this study, we investigated the energy landscape of glutamine (L), an amino acid, on pristine and doped TiO2 surfaces. We first locally optimized 2D-slab structures of pristine and Au/Ag/Cu-doped anatase (001 and 101 surfaces) and similarly optimized a single molecule of glutamine in vacuum. Next, we placed the pre-optimized glutamine molecule in various orientations and on a variety of locations onto the relaxed substrate surfaces (in vacuum) and performed ab initio relaxations of the molecule on the substrate slabs. We employed the DFT method with a GGA-PBE functional implemented in the Quantum Espresso code. Comparisons of the optimized conformations and electronic structures of the amino acid in vacuum and on the surfaces yield useful insights into various biological processes.",
journal = "Nanomaterials",
title = "Energy Landscape of Relaxation and Interaction of an Amino Acid, Glutamine (L), on Pristine and Au/Ag/Cu-Doped TiO2 Surfaces",
volume = "13",
number = "19",
pages = "2688",
doi = "10.3390/nano13192688"
}

Jovanović, D., Schön, J. C., Zagorac, D., Zarubica, A., Matović, B.,& Zagorac, J.. (2023). Energy Landscape of Relaxation and Interaction of an Amino Acid, Glutamine (L), on Pristine and Au/Ag/Cu-Doped TiO2 Surfaces. in Nanomaterials, 13(19), 2688.
https://doi.org/10.3390/nano13192688

Jovanović D, Schön JC, Zagorac D, Zarubica A, Matović B, Zagorac J. Energy Landscape of Relaxation and Interaction of an Amino Acid, Glutamine (L), on Pristine and Au/Ag/Cu-Doped TiO2 Surfaces. in Nanomaterials. 2023;13(19):2688.
doi:10.3390/nano13192688 .

Jovanović, Dušica, Schön, Johann Christian, Zagorac, Dejan, Zarubica, Aleksandra, Matović, Branko, Zagorac, Jelena, "Energy Landscape of Relaxation and Interaction of an Amino Acid, Glutamine (L), on Pristine and Au/Ag/Cu-Doped TiO2 Surfaces" in Nanomaterials, 13, no. 19 (2023):2688,
https://doi.org/10.3390/nano13192688 . .

TY  - JOUR
AU  - Jovanović, Dušica
AU  - Zagorac, Dejan
AU  - Zarubica, Aleksandra
AU  - Fonović, Matej
AU  - Zagorac, Jelena B.
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11732
AB  - Crystalline TiO2 has many practical applications as a photocatalytic material. The structures and relative energies of eleven different modifications of bulk structures with TiO2 composition were theoretically investigated in this study. Calculations were performed by the DFT method with LDA-PZ functional as implemented in CRYSTAL17 code. Structural parameters, energy- volume curves and electronic band gaps were calculated and analyzed. This study aimed to gain insight into the electronic structure of various modifications of crystalline pristine TiO2 and their phase transitions especially applicable at extreme pressure and temperature conditions. The information obtained in this study may contribute to future research on the structure and various properties (electronic, mechanical…) of such systems, as well as their potential application in various scientific fields and advanced technology.
T2  - Journal of Innovative Materials in Extreme Conditions
T1  - DFT Study of Crystalline TiO2 Phase Transitions Applicable in Extreme Environments
VL  - 4
IS  - 1
SP  - 30
EP  - 37
UR  - https://hdl.handle.net/21.15107/rcub_vinar_11732
ER  - 

@article{
author = "Jovanović, Dušica and Zagorac, Dejan and Zarubica, Aleksandra and Fonović, Matej and Zagorac, Jelena B.",
year = "2023",
abstract = "Crystalline TiO2 has many practical applications as a photocatalytic material. The structures and relative energies of eleven different modifications of bulk structures with TiO2 composition were theoretically investigated in this study. Calculations were performed by the DFT method with LDA-PZ functional as implemented in CRYSTAL17 code. Structural parameters, energy- volume curves and electronic band gaps were calculated and analyzed. This study aimed to gain insight into the electronic structure of various modifications of crystalline pristine TiO2 and their phase transitions especially applicable at extreme pressure and temperature conditions. The information obtained in this study may contribute to future research on the structure and various properties (electronic, mechanical…) of such systems, as well as their potential application in various scientific fields and advanced technology.",
journal = "Journal of Innovative Materials in Extreme Conditions",
title = "DFT Study of Crystalline TiO2 Phase Transitions Applicable in Extreme Environments",
volume = "4",
number = "1",
pages = "30-37",
url = "https://hdl.handle.net/21.15107/rcub_vinar_11732"
}

Jovanović, D., Zagorac, D., Zarubica, A., Fonović, M.,& Zagorac, J. B.. (2023). DFT Study of Crystalline TiO2 Phase Transitions Applicable in Extreme Environments. in Journal of Innovative Materials in Extreme Conditions, 4(1), 30-37.
https://hdl.handle.net/21.15107/rcub_vinar_11732

Jovanović D, Zagorac D, Zarubica A, Fonović M, Zagorac JB. DFT Study of Crystalline TiO2 Phase Transitions Applicable in Extreme Environments. in Journal of Innovative Materials in Extreme Conditions. 2023;4(1):30-37.
https://hdl.handle.net/21.15107/rcub_vinar_11732 .

Jovanović, Dušica, Zagorac, Dejan, Zarubica, Aleksandra, Fonović, Matej, Zagorac, Jelena B., "DFT Study of Crystalline TiO2 Phase Transitions Applicable in Extreme Environments" in Journal of Innovative Materials in Extreme Conditions, 4, no. 1 (2023):30-37,
https://hdl.handle.net/21.15107/rcub_vinar_11732 .

TY  - CONF
AU  - Škundrić, Tamara
AU  - Zagorac, Dejan
AU  - Zarubica, Aleksandra
AU  - Zagorac, Jelena
AU  - Pejić, Milan
AU  - Jovanović, Dušica
AU  - Tatarko, Petar
AU  - Matović, Branko
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/12434
AB  - Silicon borides are lightweight ceramics and are regarded as the most elusive refractory compounds. Owing to their remarkable features, represent very appealing industrial materials for research. Although silicon hexaboride is discovered at the beginning of the XX century, there is a surprisingly limited number of studies on the elastic and mechanical properties of SiB6, both in theory and experiment. İn order to investigate the properties of this compound, first we have undertaken calculations using the ab initio minimization data mining approach [1,2] combined with the PCAE method [3], and several promising structure candidates have been found referred to as αSiB6, β-SiB6, and γ-SiB6 modifications. For these most relevant modifications, elastic constants Cij have been calculated using GGA-PBE and LDA-PZ approach and were compared to previous theoretical data. Cubic γ-SiB6 modification has only three independent elastic constants which are in very good agreement with available theoretical data. Using the elastic constants, mechanical stability was investigated and the results suggest instability in the cubic γ-SiB6 structure, which is also in agreement with previous theoretical studies. Elastic constants for the α-SiB6 phase are reported for the first time and indicate the mechanical stability of this phase. The last one, the βSiB6 phase has a lower orthorhombic symmetry and a larger number of independent elastic constants that were calculated using both the LDA and GGA approach and the results agree well with previous studies. According to the calculated results, the β phase is mechanically stable that also concurs with previous studies. Within this study, the bulk modulus B, Shear modulus K, Young’s modulus E, Poisson’s ratio v, and Pugh’s criterion B/K for these modifications have been calculated [4]. According to the calculated Poison’s ratio and Pugh’s criterion (B/K) using both GGA and LDA methods, it can be assumed that the β-SiB6 phase will have a brittle character, while α and γ-phase seem to be ductile. As it was suggested from several earlier studies that SiB6 has excellent potential as high-temperature material, and it has been considered as a material with the ability to operate in extreme environments, further research of this compound is required. Investigation in detail of these newly discovered phases and their properties is of great importance in order to find new possibilities for future industrial and technological applications.
PB  - Belgrade : Vinča Institute of Nuclear Sciences - National Institute of thе Republic of Serbia, University of Belgrade
PB  - Belgrade : Serbian Society for Innovative Materials in Extreme Conditions (SIM-EXTREME)
C3  - IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts
T1  - Mechanical and elastic properties of SiB6: Theoretical investigations through ab initio calculations
SP  - 60
EP  - 60
UR  - https://hdl.handle.net/21.15107/rcub_vinar_12434
ER  - 

@conference{
author = "Škundrić, Tamara and Zagorac, Dejan and Zarubica, Aleksandra and Zagorac, Jelena and Pejić, Milan and Jovanović, Dušica and Tatarko, Petar and Matović, Branko",
year = "2022",
abstract = "Silicon borides are lightweight ceramics and are regarded as the most elusive refractory compounds. Owing to their remarkable features, represent very appealing industrial materials for research. Although silicon hexaboride is discovered at the beginning of the XX century, there is a surprisingly limited number of studies on the elastic and mechanical properties of SiB6, both in theory and experiment. İn order to investigate the properties of this compound, first we have undertaken calculations using the ab initio minimization data mining approach [1,2] combined with the PCAE method [3], and several promising structure candidates have been found referred to as αSiB6, β-SiB6, and γ-SiB6 modifications. For these most relevant modifications, elastic constants Cij have been calculated using GGA-PBE and LDA-PZ approach and were compared to previous theoretical data. Cubic γ-SiB6 modification has only three independent elastic constants which are in very good agreement with available theoretical data. Using the elastic constants, mechanical stability was investigated and the results suggest instability in the cubic γ-SiB6 structure, which is also in agreement with previous theoretical studies. Elastic constants for the α-SiB6 phase are reported for the first time and indicate the mechanical stability of this phase. The last one, the βSiB6 phase has a lower orthorhombic symmetry and a larger number of independent elastic constants that were calculated using both the LDA and GGA approach and the results agree well with previous studies. According to the calculated results, the β phase is mechanically stable that also concurs with previous studies. Within this study, the bulk modulus B, Shear modulus K, Young’s modulus E, Poisson’s ratio v, and Pugh’s criterion B/K for these modifications have been calculated [4]. According to the calculated Poison’s ratio and Pugh’s criterion (B/K) using both GGA and LDA methods, it can be assumed that the β-SiB6 phase will have a brittle character, while α and γ-phase seem to be ductile. As it was suggested from several earlier studies that SiB6 has excellent potential as high-temperature material, and it has been considered as a material with the ability to operate in extreme environments, further research of this compound is required. Investigation in detail of these newly discovered phases and their properties is of great importance in order to find new possibilities for future industrial and technological applications.",
publisher = "Belgrade : Vinča Institute of Nuclear Sciences - National Institute of thе Republic of Serbia, University of Belgrade, Belgrade : Serbian Society for Innovative Materials in Extreme Conditions (SIM-EXTREME)",
journal = "IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts",
title = "Mechanical and elastic properties of SiB6: Theoretical investigations through ab initio calculations",
pages = "60-60",
url = "https://hdl.handle.net/21.15107/rcub_vinar_12434"
}

Škundrić, T., Zagorac, D., Zarubica, A., Zagorac, J., Pejić, M., Jovanović, D., Tatarko, P.,& Matović, B.. (2022). Mechanical and elastic properties of SiB6: Theoretical investigations through ab initio calculations. in IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts
Belgrade : Vinča Institute of Nuclear Sciences - National Institute of thе Republic of Serbia, University of Belgrade., 60-60.
https://hdl.handle.net/21.15107/rcub_vinar_12434

Škundrić T, Zagorac D, Zarubica A, Zagorac J, Pejić M, Jovanović D, Tatarko P, Matović B. Mechanical and elastic properties of SiB6: Theoretical investigations through ab initio calculations. in IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts. 2022;:60-60.
https://hdl.handle.net/21.15107/rcub_vinar_12434 .

Škundrić, Tamara, Zagorac, Dejan, Zarubica, Aleksandra, Zagorac, Jelena, Pejić, Milan, Jovanović, Dušica, Tatarko, Petar, Matović, Branko, "Mechanical and elastic properties of SiB6: Theoretical investigations through ab initio calculations" in IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts (2022):60-60,
https://hdl.handle.net/21.15107/rcub_vinar_12434 .

TY  - CONF
AU  - Škundrić, Tamara
AU  - Zagorac, Dejan
AU  - Schön, Johann Christian
AU  - Zagorac, Jelena
AU  - Pejić, Milan
AU  - Jovanović, Dušica
AU  - Matović, Branko
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/12435
AB  - Various machinery, especially equipment operating in harsh conditions such as marine environment, face severe damage during their usage. Hence, there is an urgent need for protective coatings, so they can work properly for a longer period. While transition metal nitride (TM-N) coatings are conventionally used for protection, CrN coatings are among the most widespread due to their outstanding properties. Nevertheless, because of its high friction coefficient, it is not appropriate for usage in extreme conditions. However, several previous studies have shown that the CrN complex can significantly improve its performance when Si is implemented. As it is suggested, the CrSiN coating is comprised of two phases, where the nanocrystalline CrN is embedded in the Si3N4 amorphous matrix. Within this study, we conducted the first investigation of the bulk Cr2SiN4 [1], since only CrSiN in thin films surveys were reported in previous experimental studies. In order to get insight into the structural stability of the possible phases existing in this system, we have performed global explorations of the energy landscape of the bulk Cr2SiN4 using simulated annealing with an empirical potential [2,3], combined with data mining and the Primitive Cell approach for Atom Exchange (PCAE) method [4]. Ab initio structural refinement confirmed several structure candidates on both the GGA-PBE and the LDA-PZ levels of calculation. The Global Optimization (GO) yielded five candidate structures possible to be observed at extreme conditions of temperature and/or pressure. The first of these structurally promising modifications appear in space group P21/m (no. 11) and is denoted as nf1-Cr2SiN4-type. The following structure candidate is referred to as nf2-Cr2SiN4-type, nf3-Cr2SiN4-type, nf4-Cr2SiN4-type, and the last modification within this group according to the total energy ranking is referred to as nf5-Cr2SiN4-type and crystallizes in space group P-1 (no.2). After performing full structural optimization on the ab initio level using the GGA-PBE functional, data mining-based searches yielded several structure candidates likely to be detected at extreme conditions. The first modification is denoted as Ca2RuO4-type, followed by HgC2O4-like, Ca2IrO4-type, CaB2O4-like, and Mn2SnS4-type, respectively. Finally, the Primitive Cell for Atom Exchange (PCAE) method generated three alternative structure candidates with two of them likely to be found at extreme conditions. Due to the exceptional properties of CrSiN coatings, presented in previous studies, further investigation of this ternary system is of crucial importance to determine the properties of these newly discovered phases as well as possibilities for industrial and technological applications.
PB  - Belgrade : Vinča Institute of Nuclear Sciences - National Institute of thе Republic of Serbia, University of Belgrade
PB  - Belgrade : Serbian Society for Innovative Materials in Extreme Conditions (SIM-EXTREME)
C3  - IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts
T1  - Crystal structure prediction of novel Cr2SiN4 compound under extreme conditions
SP  - 59
EP  - 59
UR  - https://hdl.handle.net/21.15107/rcub_vinar_12435
ER  - 

@conference{
author = "Škundrić, Tamara and Zagorac, Dejan and Schön, Johann Christian and Zagorac, Jelena and Pejić, Milan and Jovanović, Dušica and Matović, Branko",
year = "2022",
abstract = "Various machinery, especially equipment operating in harsh conditions such as marine environment, face severe damage during their usage. Hence, there is an urgent need for protective coatings, so they can work properly for a longer period. While transition metal nitride (TM-N) coatings are conventionally used for protection, CrN coatings are among the most widespread due to their outstanding properties. Nevertheless, because of its high friction coefficient, it is not appropriate for usage in extreme conditions. However, several previous studies have shown that the CrN complex can significantly improve its performance when Si is implemented. As it is suggested, the CrSiN coating is comprised of two phases, where the nanocrystalline CrN is embedded in the Si3N4 amorphous matrix. Within this study, we conducted the first investigation of the bulk Cr2SiN4 [1], since only CrSiN in thin films surveys were reported in previous experimental studies. In order to get insight into the structural stability of the possible phases existing in this system, we have performed global explorations of the energy landscape of the bulk Cr2SiN4 using simulated annealing with an empirical potential [2,3], combined with data mining and the Primitive Cell approach for Atom Exchange (PCAE) method [4]. Ab initio structural refinement confirmed several structure candidates on both the GGA-PBE and the LDA-PZ levels of calculation. The Global Optimization (GO) yielded five candidate structures possible to be observed at extreme conditions of temperature and/or pressure. The first of these structurally promising modifications appear in space group P21/m (no. 11) and is denoted as nf1-Cr2SiN4-type. The following structure candidate is referred to as nf2-Cr2SiN4-type, nf3-Cr2SiN4-type, nf4-Cr2SiN4-type, and the last modification within this group according to the total energy ranking is referred to as nf5-Cr2SiN4-type and crystallizes in space group P-1 (no.2). After performing full structural optimization on the ab initio level using the GGA-PBE functional, data mining-based searches yielded several structure candidates likely to be detected at extreme conditions. The first modification is denoted as Ca2RuO4-type, followed by HgC2O4-like, Ca2IrO4-type, CaB2O4-like, and Mn2SnS4-type, respectively. Finally, the Primitive Cell for Atom Exchange (PCAE) method generated three alternative structure candidates with two of them likely to be found at extreme conditions. Due to the exceptional properties of CrSiN coatings, presented in previous studies, further investigation of this ternary system is of crucial importance to determine the properties of these newly discovered phases as well as possibilities for industrial and technological applications.",
publisher = "Belgrade : Vinča Institute of Nuclear Sciences - National Institute of thе Republic of Serbia, University of Belgrade, Belgrade : Serbian Society for Innovative Materials in Extreme Conditions (SIM-EXTREME)",
journal = "IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts",
title = "Crystal structure prediction of novel Cr2SiN4 compound under extreme conditions",
pages = "59-59",
url = "https://hdl.handle.net/21.15107/rcub_vinar_12435"
}

Škundrić, T., Zagorac, D., Schön, J. C., Zagorac, J., Pejić, M., Jovanović, D.,& Matović, B.. (2022). Crystal structure prediction of novel Cr2SiN4 compound under extreme conditions. in IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts
Belgrade : Vinča Institute of Nuclear Sciences - National Institute of thе Republic of Serbia, University of Belgrade., 59-59.
https://hdl.handle.net/21.15107/rcub_vinar_12435

Škundrić T, Zagorac D, Schön JC, Zagorac J, Pejić M, Jovanović D, Matović B. Crystal structure prediction of novel Cr2SiN4 compound under extreme conditions. in IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts. 2022;:59-59.
https://hdl.handle.net/21.15107/rcub_vinar_12435 .

Škundrić, Tamara, Zagorac, Dejan, Schön, Johann Christian, Zagorac, Jelena, Pejić, Milan, Jovanović, Dušica, Matović, Branko, "Crystal structure prediction of novel Cr2SiN4 compound under extreme conditions" in IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts (2022):59-59,
https://hdl.handle.net/21.15107/rcub_vinar_12435 .

TY  - CONF
AU  - Zagorac, Dejan
AU  - Cvijović-Alagić, Ivana
AU  - Zagorac, Jelena
AU  - Butulija, Svetlana
AU  - Erčić, Jelena
AU  - Hanzel, Ondrej
AU  - Sedlak, Richard
AU  - Lisnichuk, Maksym
AU  - Škundrić, Tamara
AU  - Pejić, Milan
AU  - Jovanović, Dušica
AU  - Tatarko, Peter
AU  - Matović, Branko
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11329
AB  - High-Entropy Alloys (HEAs) have attracted considerable interest due to the combination of useful properties and enhanced applications, and a few HEAs have already been shown to possess exceptional properties under extreme conditions (e.g. Ultra-High Temperature Ceramic (UHTC)). However, predicting the formation, structures, and stability of HEAs is one of the major goals of recent studies, which is expected to bring discovery of new systems with enhanced properties of the material, with special attention on high temperature and mechanical load. Here, we show an example of high-entropy rare-earth (RE) zirconates with a pyrochlore structure that was examined theoretically and experimentally observed. Theoretical methods were applied to investigate the variable composition of the ordered and disordered pyrochlore structures using quantum mechanics, group action theory, PCAE, and supercell methods. The investigated RE2Zr2O7 compound was successfully fabricated by pressureless and spark plasma sintering. with nominal composition (La0.2Y0.2Gd0.2Nd0.2Sm0.2)Zr2O7, prepared by simple glycine nitrate procedure (GNP) and characterized using various experimental methods (XRD, SEM, TEM, Raman, etc.). [1] Pyrochlore structures were generated using the Primitive Cell Approach for Atom Exchange (PCAE) method [2] or the supercell approach using the Crystal17 program package [3], and investigation of disordered systems and solid solutions was conducted using the group action theory [4]. Structural optimization on the ab initio level was performed using the Crystal17 code, based on a Linear Combination of Atomic Orbitals (LCAO). Density functional theory (DFT) calculations were utilized in the present study, using the local density approximation (LDA) with Perdew–Zunger (PZ) correlation functional.
PB  - Belgrade : Vinča Institute of Nuclear Sciences - National Institute of thе Republic of Serbia, University of Belgrade
PB  - Belgrade : Serbian Society for Innovative Materials in Extreme Conditions (SIM-EXTREME)
C3  - IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts
T1  - DFT study of structural stability and mechanical properties: High-Entropy Alloys (HEAs) - Ultra-High Temperature Ceramics (UHTC)
SP  - 43
UR  - https://hdl.handle.net/21.15107/rcub_vinar_11329
ER  - 

@conference{
author = "Zagorac, Dejan and Cvijović-Alagić, Ivana and Zagorac, Jelena and Butulija, Svetlana and Erčić, Jelena and Hanzel, Ondrej and Sedlak, Richard and Lisnichuk, Maksym and Škundrić, Tamara and Pejić, Milan and Jovanović, Dušica and Tatarko, Peter and Matović, Branko",
year = "2022",
abstract = "High-Entropy Alloys (HEAs) have attracted considerable interest due to the combination of useful properties and enhanced applications, and a few HEAs have already been shown to possess exceptional properties under extreme conditions (e.g. Ultra-High Temperature Ceramic (UHTC)). However, predicting the formation, structures, and stability of HEAs is one of the major goals of recent studies, which is expected to bring discovery of new systems with enhanced properties of the material, with special attention on high temperature and mechanical load. Here, we show an example of high-entropy rare-earth (RE) zirconates with a pyrochlore structure that was examined theoretically and experimentally observed. Theoretical methods were applied to investigate the variable composition of the ordered and disordered pyrochlore structures using quantum mechanics, group action theory, PCAE, and supercell methods. The investigated RE2Zr2O7 compound was successfully fabricated by pressureless and spark plasma sintering. with nominal composition (La0.2Y0.2Gd0.2Nd0.2Sm0.2)Zr2O7, prepared by simple glycine nitrate procedure (GNP) and characterized using various experimental methods (XRD, SEM, TEM, Raman, etc.). [1] Pyrochlore structures were generated using the Primitive Cell Approach for Atom Exchange (PCAE) method [2] or the supercell approach using the Crystal17 program package [3], and investigation of disordered systems and solid solutions was conducted using the group action theory [4]. Structural optimization on the ab initio level was performed using the Crystal17 code, based on a Linear Combination of Atomic Orbitals (LCAO). Density functional theory (DFT) calculations were utilized in the present study, using the local density approximation (LDA) with Perdew–Zunger (PZ) correlation functional.",
publisher = "Belgrade : Vinča Institute of Nuclear Sciences - National Institute of thе Republic of Serbia, University of Belgrade, Belgrade : Serbian Society for Innovative Materials in Extreme Conditions (SIM-EXTREME)",
journal = "IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts",
title = "DFT study of structural stability and mechanical properties: High-Entropy Alloys (HEAs) - Ultra-High Temperature Ceramics (UHTC)",
pages = "43",
url = "https://hdl.handle.net/21.15107/rcub_vinar_11329"
}

Zagorac, D., Cvijović-Alagić, I., Zagorac, J., Butulija, S., Erčić, J., Hanzel, O., Sedlak, R., Lisnichuk, M., Škundrić, T., Pejić, M., Jovanović, D., Tatarko, P.,& Matović, B.. (2022). DFT study of structural stability and mechanical properties: High-Entropy Alloys (HEAs) - Ultra-High Temperature Ceramics (UHTC). in IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts
Belgrade : Vinča Institute of Nuclear Sciences - National Institute of thе Republic of Serbia, University of Belgrade., 43.
https://hdl.handle.net/21.15107/rcub_vinar_11329

Zagorac D, Cvijović-Alagić I, Zagorac J, Butulija S, Erčić J, Hanzel O, Sedlak R, Lisnichuk M, Škundrić T, Pejić M, Jovanović D, Tatarko P, Matović B. DFT study of structural stability and mechanical properties: High-Entropy Alloys (HEAs) - Ultra-High Temperature Ceramics (UHTC). in IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts. 2022;:43.
https://hdl.handle.net/21.15107/rcub_vinar_11329 .

Zagorac, Dejan, Cvijović-Alagić, Ivana, Zagorac, Jelena, Butulija, Svetlana, Erčić, Jelena, Hanzel, Ondrej, Sedlak, Richard, Lisnichuk, Maksym, Škundrić, Tamara, Pejić, Milan, Jovanović, Dušica, Tatarko, Peter, Matović, Branko, "DFT study of structural stability and mechanical properties: High-Entropy Alloys (HEAs) - Ultra-High Temperature Ceramics (UHTC)" in IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts (2022):43,
https://hdl.handle.net/21.15107/rcub_vinar_11329 .

TY  - CONF
AU  - Cvijović-Alagić, Ivana
AU  - Zagorac, Dejan
AU  - Zagorac, Jelena
AU  - Butulija, Svetlana
AU  - Erčić, Jelena
AU  - Hanzel, Ondrej
AU  - Sedlak, Richard
AU  - Lisnichuk, Maksym
AU  - Škundrić, Tamara
AU  - Pejić, Milan
AU  - Jovanović, Dušica
AU  - Tatarko, Peter
AU  - Matović, Branko
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11331
PB  - Belgrade : Institute for Multidisciplinary Research, University of Belgrade
C3  - Advanced Ceramics and Application : 6th Conference of The Serbian Society for Ceramic Materials, 6CSCS-2022, June 28-29, 2022, Belgrade, Serbia
T1  - Structural and mechanical properties of highentropy alloys (HEAS) - ultra-high temperature ceramics (UHTC) on DFT level
SP  - 80
EP  - 81
UR  - https://hdl.handle.net/21.15107/rcub_vinar_11331
ER  - 

@conference{
author = "Cvijović-Alagić, Ivana and Zagorac, Dejan and Zagorac, Jelena and Butulija, Svetlana and Erčić, Jelena and Hanzel, Ondrej and Sedlak, Richard and Lisnichuk, Maksym and Škundrić, Tamara and Pejić, Milan and Jovanović, Dušica and Tatarko, Peter and Matović, Branko",
year = "2022",
publisher = "Belgrade : Institute for Multidisciplinary Research, University of Belgrade",
journal = "Advanced Ceramics and Application : 6th Conference of The Serbian Society for Ceramic Materials, 6CSCS-2022, June 28-29, 2022, Belgrade, Serbia",
title = "Structural and mechanical properties of highentropy alloys (HEAS) - ultra-high temperature ceramics (UHTC) on DFT level",
pages = "80-81",
url = "https://hdl.handle.net/21.15107/rcub_vinar_11331"
}

Cvijović-Alagić, I., Zagorac, D., Zagorac, J., Butulija, S., Erčić, J., Hanzel, O., Sedlak, R., Lisnichuk, M., Škundrić, T., Pejić, M., Jovanović, D., Tatarko, P.,& Matović, B.. (2022). Structural and mechanical properties of highentropy alloys (HEAS) - ultra-high temperature ceramics (UHTC) on DFT level. in Advanced Ceramics and Application : 6th Conference of The Serbian Society for Ceramic Materials, 6CSCS-2022, June 28-29, 2022, Belgrade, Serbia
Belgrade : Institute for Multidisciplinary Research, University of Belgrade., 80-81.
https://hdl.handle.net/21.15107/rcub_vinar_11331

Cvijović-Alagić I, Zagorac D, Zagorac J, Butulija S, Erčić J, Hanzel O, Sedlak R, Lisnichuk M, Škundrić T, Pejić M, Jovanović D, Tatarko P, Matović B. Structural and mechanical properties of highentropy alloys (HEAS) - ultra-high temperature ceramics (UHTC) on DFT level. in Advanced Ceramics and Application : 6th Conference of The Serbian Society for Ceramic Materials, 6CSCS-2022, June 28-29, 2022, Belgrade, Serbia. 2022;:80-81.
https://hdl.handle.net/21.15107/rcub_vinar_11331 .

Cvijović-Alagić, Ivana, Zagorac, Dejan, Zagorac, Jelena, Butulija, Svetlana, Erčić, Jelena, Hanzel, Ondrej, Sedlak, Richard, Lisnichuk, Maksym, Škundrić, Tamara, Pejić, Milan, Jovanović, Dušica, Tatarko, Peter, Matović, Branko, "Structural and mechanical properties of highentropy alloys (HEAS) - ultra-high temperature ceramics (UHTC) on DFT level" in Advanced Ceramics and Application : 6th Conference of The Serbian Society for Ceramic Materials, 6CSCS-2022, June 28-29, 2022, Belgrade, Serbia (2022):80-81,
https://hdl.handle.net/21.15107/rcub_vinar_11331 .

TY  - JOUR
AU  - Zagorac, Jelena B.
AU  - Zagorac, Dejan
AU  - Jovanović, Dušica
AU  - Pejić, Milan
AU  - Škundrić, Tamara
AU  - Matović, Branko
PY  - 2021
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/9969
AB  - Recently predicted α-phase in the Ce2ON2 compound has been further investigated using ab initio methods. The structural properties of the α-Ce2ON2 have been investigated and compared with the related AlCo2Pr2 structure. Mechanical properties including elastic constants, bulk, shear and elastic moduli, Poisson's ratio, Pugh’s criterion, and hardness are calculated in the pressure range from 0 to 10 GPa. Also, electronic properties are calculated at the same pressure conditions using DFT-LDA approximation and the characteristic band structure has been analyzed.
T2  - Journal of Innovative Materials in Extreme Conditions
T1  - Ab Initio Investigations and Behaviour of the α-Ce2ON2 Phase in the Extreme Pressure Conditions
VL  - 2
IS  - 2
SP  - 36
EP  - 43
UR  - https://hdl.handle.net/21.15107/rcub_vinar_9969
ER  - 

@article{
author = "Zagorac, Jelena B. and Zagorac, Dejan and Jovanović, Dušica and Pejić, Milan and Škundrić, Tamara and Matović, Branko",
year = "2021",
abstract = "Recently predicted α-phase in the Ce2ON2 compound has been further investigated using ab initio methods. The structural properties of the α-Ce2ON2 have been investigated and compared with the related AlCo2Pr2 structure. Mechanical properties including elastic constants, bulk, shear and elastic moduli, Poisson's ratio, Pugh’s criterion, and hardness are calculated in the pressure range from 0 to 10 GPa. Also, electronic properties are calculated at the same pressure conditions using DFT-LDA approximation and the characteristic band structure has been analyzed.",
journal = "Journal of Innovative Materials in Extreme Conditions",
title = "Ab Initio Investigations and Behaviour of the α-Ce2ON2 Phase in the Extreme Pressure Conditions",
volume = "2",
number = "2",
pages = "36-43",
url = "https://hdl.handle.net/21.15107/rcub_vinar_9969"
}

Zagorac, J. B., Zagorac, D., Jovanović, D., Pejić, M., Škundrić, T.,& Matović, B.. (2021). Ab Initio Investigations and Behaviour of the α-Ce2ON2 Phase in the Extreme Pressure Conditions. in Journal of Innovative Materials in Extreme Conditions, 2(2), 36-43.
https://hdl.handle.net/21.15107/rcub_vinar_9969

Zagorac JB, Zagorac D, Jovanović D, Pejić M, Škundrić T, Matović B. Ab Initio Investigations and Behaviour of the α-Ce2ON2 Phase in the Extreme Pressure Conditions. in Journal of Innovative Materials in Extreme Conditions. 2021;2(2):36-43.
https://hdl.handle.net/21.15107/rcub_vinar_9969 .

Zagorac, Jelena B., Zagorac, Dejan, Jovanović, Dušica, Pejić, Milan, Škundrić, Tamara, Matović, Branko, "Ab Initio Investigations and Behaviour of the α-Ce2ON2 Phase in the Extreme Pressure Conditions" in Journal of Innovative Materials in Extreme Conditions, 2, no. 2 (2021):36-43,
https://hdl.handle.net/21.15107/rcub_vinar_9969 .

TY  - JOUR
AU  - Jovanović, Dušica
AU  - Zagorac, Jelena B.
AU  - Matović, Branko
AU  - Zarubica, Aleksandra R.
AU  - Zagorac, Dejan
PY  - 2020
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/9939
AB  - Boron carbide (B4C) has attracted great attention as a semiconducting material with excellent properties and has found various technological applications. High hardness value makes it a potentially superhard material as well as a low density, high degree of chemical inertness, high melting temperature, thermal stability, abrasion resistance, and excellent neutron absorption, contributed to the use of boron carbide as an abrasive material for extreme conditions, wear resistance components, body armors and as a nuclear absorber or solid-state neutron detector. However, B4C is known for its unusual structure, bonding, and substitutional disordering whose nature is not yet fully understood, and exhibits brittle impact behavior. In this study we investigated the chain-model structure with an arrangement of 12-boron atom icosahedra and linear 3-carbon atom chains, using available experimental data. We employed the DFT method with LDA and GGA- PBE functional, as implemented in the CRYSTAL17 software package. Electronic properties of boron carbide have been investigated by calculating the density of states (DOS) and band structure. Calculated mechanical properties have been investigated: bulk modulus, shear modulus, Young modulus, Poisson’s ratio, hardness, and elastic tensor constants, and compared with available experimental data.
T2  - Journal of Innovative Materials in Extreme Conditions
T1  - Structural, Electronic and Mechanical Properties of Superhard B4C from First Principles
VL  - 1
IS  - 1
SP  - 19
EP  - 27
UR  - https://hdl.handle.net/21.15107/rcub_vinar_9939
ER  - 

@article{
author = "Jovanović, Dušica and Zagorac, Jelena B. and Matović, Branko and Zarubica, Aleksandra R. and Zagorac, Dejan",
year = "2020",
abstract = "Boron carbide (B4C) has attracted great attention as a semiconducting material with excellent properties and has found various technological applications. High hardness value makes it a potentially superhard material as well as a low density, high degree of chemical inertness, high melting temperature, thermal stability, abrasion resistance, and excellent neutron absorption, contributed to the use of boron carbide as an abrasive material for extreme conditions, wear resistance components, body armors and as a nuclear absorber or solid-state neutron detector. However, B4C is known for its unusual structure, bonding, and substitutional disordering whose nature is not yet fully understood, and exhibits brittle impact behavior. In this study we investigated the chain-model structure with an arrangement of 12-boron atom icosahedra and linear 3-carbon atom chains, using available experimental data. We employed the DFT method with LDA and GGA- PBE functional, as implemented in the CRYSTAL17 software package. Electronic properties of boron carbide have been investigated by calculating the density of states (DOS) and band structure. Calculated mechanical properties have been investigated: bulk modulus, shear modulus, Young modulus, Poisson’s ratio, hardness, and elastic tensor constants, and compared with available experimental data.",
journal = "Journal of Innovative Materials in Extreme Conditions",
title = "Structural, Electronic and Mechanical Properties of Superhard B4C from First Principles",
volume = "1",
number = "1",
pages = "19-27",
url = "https://hdl.handle.net/21.15107/rcub_vinar_9939"
}

Jovanović, D., Zagorac, J. B., Matović, B., Zarubica, A. R.,& Zagorac, D.. (2020). Structural, Electronic and Mechanical Properties of Superhard B4C from First Principles. in Journal of Innovative Materials in Extreme Conditions, 1(1), 19-27.
https://hdl.handle.net/21.15107/rcub_vinar_9939

Jovanović D, Zagorac JB, Matović B, Zarubica AR, Zagorac D. Structural, Electronic and Mechanical Properties of Superhard B4C from First Principles. in Journal of Innovative Materials in Extreme Conditions. 2020;1(1):19-27.
https://hdl.handle.net/21.15107/rcub_vinar_9939 .

Jovanović, Dušica, Zagorac, Jelena B., Matović, Branko, Zarubica, Aleksandra R., Zagorac, Dejan, "Structural, Electronic and Mechanical Properties of Superhard B4C from First Principles" in Journal of Innovative Materials in Extreme Conditions, 1, no. 1 (2020):19-27,
https://hdl.handle.net/21.15107/rcub_vinar_9939 .

TY  - JOUR
AU  - Jovanović, Dušica
AU  - Zagorac, Dejan
AU  - Schön, Johann Christian
AU  - Milovanović, Branislav
AU  - Zagorac, Jelena B.
PY  - 2020
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8674
AB  - Due to their great importance in science, technology, and the life sciences, water and ice have been extensively investigated over many years. In particular, hexagonal ice Ih has been of great interest since it is the most common form of ice, and several modifications, Ih(a), Ih(b) and Ih(c) are known, whose structural details are still under discussion. In this study, we present an alternative theoretical model, called Ih(d), for the hexagonal ice modification in space group P 6 3 / mmc (no. 194), based on first-principles calculations that have been performed using DFT-LDA, GGA-PBE, and hybrid B3LYP and PBE0 functionals.
T2  - Zeitschrift fur Naturforschung. Section B: Journal of Chemical Sciences
T1  - A new theoretical model for hexagonal ice, Ih(d), from first principles investigations
VL  - 75
IS  - 1-2
SP  - 125
EP  - 128
DO  - 10.1515/znb-2019-0164
ER  - 

@article{
author = "Jovanović, Dušica and Zagorac, Dejan and Schön, Johann Christian and Milovanović, Branislav and Zagorac, Jelena B.",
year = "2020",
abstract = "Due to their great importance in science, technology, and the life sciences, water and ice have been extensively investigated over many years. In particular, hexagonal ice Ih has been of great interest since it is the most common form of ice, and several modifications, Ih(a), Ih(b) and Ih(c) are known, whose structural details are still under discussion. In this study, we present an alternative theoretical model, called Ih(d), for the hexagonal ice modification in space group P 6 3 / mmc (no. 194), based on first-principles calculations that have been performed using DFT-LDA, GGA-PBE, and hybrid B3LYP and PBE0 functionals.",
journal = "Zeitschrift fur Naturforschung. Section B: Journal of Chemical Sciences",
title = "A new theoretical model for hexagonal ice, Ih(d), from first principles investigations",
volume = "75",
number = "1-2",
pages = "125-128",
doi = "10.1515/znb-2019-0164"
}

Jovanović, D., Zagorac, D., Schön, J. C., Milovanović, B.,& Zagorac, J. B.. (2020). A new theoretical model for hexagonal ice, Ih(d), from first principles investigations. in Zeitschrift fur Naturforschung. Section B: Journal of Chemical Sciences, 75(1-2), 125-128.
https://doi.org/10.1515/znb-2019-0164

Jovanović D, Zagorac D, Schön JC, Milovanović B, Zagorac JB. A new theoretical model for hexagonal ice, Ih(d), from first principles investigations. in Zeitschrift fur Naturforschung. Section B: Journal of Chemical Sciences. 2020;75(1-2):125-128.
doi:10.1515/znb-2019-0164 .

Jovanović, Dušica, Zagorac, Dejan, Schön, Johann Christian, Milovanović, Branislav, Zagorac, Jelena B., "A new theoretical model for hexagonal ice, Ih(d), from first principles investigations" in Zeitschrift fur Naturforschung. Section B: Journal of Chemical Sciences, 75, no. 1-2 (2020):125-128,
https://doi.org/10.1515/znb-2019-0164 . .

TY  - JOUR
AU  - Zagorac, Jelena B.
AU  - Jovanović, Dušica
AU  - Volkov-Husović, Tatjana
AU  - Matović, Branko
AU  - Zagorac, Dejan
PY  - 2020
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8932
AB  - Ab initio data mining approach has been used in order to investigate B6O system and discover new possible modifications, besides experimentally known R-3m (α-B6O) structure and theoretically predicted Cmcm (β-B6O) structure. DFT calculations were performed by two different functionals, LDA and PBE. In this work, we focus on the structure, mechanical, and electronic properties of the experimentally known α-B6O structure and newly predicted modifications with the B6O stoichiometry. Moreover, mechanical properties including elastic constants, bulk, shear and elastic moduli, Poisson's ratio, Pugh's criterion, and hardness are given for the investigated modifications of B6O. In particular, we have investigated the influence of the high pressure on the electronic and mechanical properties. Results of our study provide more insight in the B6O superhard material and open new possibilities for various device applications.
T2  - Modelling and Simulation in Materials Science and Engineering
T1  - Structure prediction, high pressure effect and properties investigation of superhard B6O
VL  - 28
IS  - 3
DO  - 10.1088/1361-651X/ab6ec8
ER  - 

@article{
author = "Zagorac, Jelena B. and Jovanović, Dušica and Volkov-Husović, Tatjana and Matović, Branko and Zagorac, Dejan",
year = "2020",
abstract = "Ab initio data mining approach has been used in order to investigate B6O system and discover new possible modifications, besides experimentally known R-3m (α-B6O) structure and theoretically predicted Cmcm (β-B6O) structure. DFT calculations were performed by two different functionals, LDA and PBE. In this work, we focus on the structure, mechanical, and electronic properties of the experimentally known α-B6O structure and newly predicted modifications with the B6O stoichiometry. Moreover, mechanical properties including elastic constants, bulk, shear and elastic moduli, Poisson's ratio, Pugh's criterion, and hardness are given for the investigated modifications of B6O. In particular, we have investigated the influence of the high pressure on the electronic and mechanical properties. Results of our study provide more insight in the B6O superhard material and open new possibilities for various device applications.",
journal = "Modelling and Simulation in Materials Science and Engineering",
title = "Structure prediction, high pressure effect and properties investigation of superhard B6O",
volume = "28",
number = "3",
doi = "10.1088/1361-651X/ab6ec8"
}

Zagorac, J. B., Jovanović, D., Volkov-Husović, T., Matović, B.,& Zagorac, D.. (2020). Structure prediction, high pressure effect and properties investigation of superhard B6O. in Modelling and Simulation in Materials Science and Engineering, 28(3).
https://doi.org/10.1088/1361-651X/ab6ec8

Zagorac JB, Jovanović D, Volkov-Husović T, Matović B, Zagorac D. Structure prediction, high pressure effect and properties investigation of superhard B6O. in Modelling and Simulation in Materials Science and Engineering. 2020;28(3).
doi:10.1088/1361-651X/ab6ec8 .

Zagorac, Jelena B., Jovanović, Dušica, Volkov-Husović, Tatjana, Matović, Branko, Zagorac, Dejan, "Structure prediction, high pressure effect and properties investigation of superhard B6O" in Modelling and Simulation in Materials Science and Engineering, 28, no. 3 (2020),
https://doi.org/10.1088/1361-651X/ab6ec8 . .

TY  - CONF
AU  - Zagorac, Jelena
AU  - Zagorac, Dejan
AU  - Jovanović, Dušica
AU  - Čebela, Maria
AU  - Jordanov, Dragana
AU  - Rosić, Milena
AU  - Matović, Branko
PY  - 2019
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11501
AB  - Aluminum nitride (AlN) is a wide band gap semiconductor and ceramic material with high melting point, high thermal conductivity, electrical resistivity and thermal shock resistance. Boron nitride (BN) is a heat and chemically resistant refractory compound, used as HT and LT lubricants, in alloys, plastics, rubbers and other materials, in nanotechnology and laser printers. Because of excellent thermal and chemical stability, BN ceramics are traditionally used as parts of high-temperature equipment. AlN crystallizes in hexagonal wurtzite type of structure with a space group P63mc (no. 186) at standard conditions. On the other hand, boron nitride exhibits h-BN structure type with space group P63/mmc at ambient conditions. Additionally, wide energy bands gaps of 6.2 and ~ 5.2 eV have been observed in the aluminum nitride and h-BN, respectively. In this work we have conducted first principle investigation of solid solutions with general formula Al1-xBxN (x = 0; 0.125; 0.25; 0.375; 0.5; 0.625; 0.75; 0.875 and 1). Investigated structures were generated using data mining [1,2], while compositions were obtained using supercell and PCAE approach [3,4]. Local structure optimization was performed using hybrid B3LYP (Becke, three-parameter, Lee-Yang-Parr) exchange-correlation functional. Each of the B doped AlN compositions were investigated for structure stability, resulting in energy vs. volume (E(V)) curves. In this way, we address new possibilities for improving stability and structural properties of BN/AlN based ceramic materials, which might have great technological and industrial applications.
PB  - University of Belgrade : Institute for Multidisciplinary Research
C3  - 5CSCS : 5th Serbian Ceramic Society Conference : programme and the book of abstracts; June 11-13; Belgrade
T1  - First principle investigation of Al1-xBxN solid solution
SP  - 60
UR  - https://hdl.handle.net/21.15107/rcub_vinar_11501
ER  - 

@conference{
author = "Zagorac, Jelena and Zagorac, Dejan and Jovanović, Dušica and Čebela, Maria and Jordanov, Dragana and Rosić, Milena and Matović, Branko",
year = "2019",
abstract = "Aluminum nitride (AlN) is a wide band gap semiconductor and ceramic material with high melting point, high thermal conductivity, electrical resistivity and thermal shock resistance. Boron nitride (BN) is a heat and chemically resistant refractory compound, used as HT and LT lubricants, in alloys, plastics, rubbers and other materials, in nanotechnology and laser printers. Because of excellent thermal and chemical stability, BN ceramics are traditionally used as parts of high-temperature equipment. AlN crystallizes in hexagonal wurtzite type of structure with a space group P63mc (no. 186) at standard conditions. On the other hand, boron nitride exhibits h-BN structure type with space group P63/mmc at ambient conditions. Additionally, wide energy bands gaps of 6.2 and ~ 5.2 eV have been observed in the aluminum nitride and h-BN, respectively. In this work we have conducted first principle investigation of solid solutions with general formula Al1-xBxN (x = 0; 0.125; 0.25; 0.375; 0.5; 0.625; 0.75; 0.875 and 1). Investigated structures were generated using data mining [1,2], while compositions were obtained using supercell and PCAE approach [3,4]. Local structure optimization was performed using hybrid B3LYP (Becke, three-parameter, Lee-Yang-Parr) exchange-correlation functional. Each of the B doped AlN compositions were investigated for structure stability, resulting in energy vs. volume (E(V)) curves. In this way, we address new possibilities for improving stability and structural properties of BN/AlN based ceramic materials, which might have great technological and industrial applications.",
publisher = "University of Belgrade : Institute for Multidisciplinary Research",
journal = "5CSCS : 5th Serbian Ceramic Society Conference : programme and the book of abstracts; June 11-13; Belgrade",
title = "First principle investigation of Al1-xBxN solid solution",
pages = "60",
url = "https://hdl.handle.net/21.15107/rcub_vinar_11501"
}

Zagorac, J., Zagorac, D., Jovanović, D., Čebela, M., Jordanov, D., Rosić, M.,& Matović, B.. (2019). First principle investigation of Al1-xBxN solid solution. in 5CSCS : 5th Serbian Ceramic Society Conference : programme and the book of abstracts; June 11-13; Belgrade
University of Belgrade : Institute for Multidisciplinary Research., 60.
https://hdl.handle.net/21.15107/rcub_vinar_11501

Zagorac J, Zagorac D, Jovanović D, Čebela M, Jordanov D, Rosić M, Matović B. First principle investigation of Al1-xBxN solid solution. in 5CSCS : 5th Serbian Ceramic Society Conference : programme and the book of abstracts; June 11-13; Belgrade. 2019;:60.
https://hdl.handle.net/21.15107/rcub_vinar_11501 .

Zagorac, Jelena, Zagorac, Dejan, Jovanović, Dušica, Čebela, Maria, Jordanov, Dragana, Rosić, Milena, Matović, Branko, "First principle investigation of Al1-xBxN solid solution" in 5CSCS : 5th Serbian Ceramic Society Conference : programme and the book of abstracts; June 11-13; Belgrade (2019):60,
https://hdl.handle.net/21.15107/rcub_vinar_11501 .

TY  - CONF
AU  - Zagorac, Dejan
AU  - Zagorac, Jelena
AU  - Škundrić, Tamara
AU  - Jovanović, Dušica
AU  - Čebela, Maria
AU  - Jordanov, Dragana
AU  - Rosić, Milena
AU  - Matović, Branko
PY  - 2019
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11502
AB  - Zinc oxide (ZnO) is one of the most extensively investigated compounds in computational and experimental materials science, but in nature it only rarely occurs in pure form, as the mineral zincite. In contrast, zinc sulfide (ZnS) is very common and the main source of zinc found in nature, where it mainly appears as the mineral sphalerite. Both compounds have a large number of desirable properties for industrial applications, where they are successfully employed in electronics (e.g. LED, LCD, etc.), batteries and in optical materials, as well as additives to various materials, closely related to the structure–property relationships. As ZnS is the most common natural form of zinc, whereas ZnO is rarely found, it is not surprising that ZnO/ZnS solid solutions have not been found in nature. Recently, studies of ZnO/ZnS heterostructures and heterojunctions with various morphologies have been reported usually presenting improved physical and chemical properties for biosensors, electronics, magnetism, optics, catalysis, mechanics and electrochemistry. The main topic of this study are newly discovered ZnO/ZnS polytypes, which provide alternative structural arrangements of ZnO/ZnS compounds, including bulk crystal structures, various nanostructures, heterostructures and heterojunctions. In particular, pristine ZnO and ZnS compounds and mixed ZnO1-xSx compounds (x = 0.20, 0.25, 0.33, 0.50, 0.60, 0.66, and 0.75) have been investigated. First-principles calculations have been performed using Density Functional Theory (DFT), Local Density Approximation (LDA) and hybrid Heyd–Scuseria–Ernzerhof (HSE06) functionals. A multitude of possible stable polytypes for ZnO/ZnS compounds have been discovered creating new possibilities for synthesis of new materials with improved physical and chemical properties.
PB  - University of Belgrade : Institute for Multidisciplinary Research
C3  - 5CSCS : 5th Serbian Ceramic Society Conference : programme and the book of abstracts; June 11-13; Belgrade
T1  - First-principles investigations OF ZnO/ZnS mixed compounds, polytypism and (hetero)structures
SP  - 59
UR  - https://hdl.handle.net/21.15107/rcub_vinar_11502
ER  - 

@conference{
author = "Zagorac, Dejan and Zagorac, Jelena and Škundrić, Tamara and Jovanović, Dušica and Čebela, Maria and Jordanov, Dragana and Rosić, Milena and Matović, Branko",
year = "2019",
abstract = "Zinc oxide (ZnO) is one of the most extensively investigated compounds in computational and experimental materials science, but in nature it only rarely occurs in pure form, as the mineral zincite. In contrast, zinc sulfide (ZnS) is very common and the main source of zinc found in nature, where it mainly appears as the mineral sphalerite. Both compounds have a large number of desirable properties for industrial applications, where they are successfully employed in electronics (e.g. LED, LCD, etc.), batteries and in optical materials, as well as additives to various materials, closely related to the structure–property relationships. As ZnS is the most common natural form of zinc, whereas ZnO is rarely found, it is not surprising that ZnO/ZnS solid solutions have not been found in nature. Recently, studies of ZnO/ZnS heterostructures and heterojunctions with various morphologies have been reported usually presenting improved physical and chemical properties for biosensors, electronics, magnetism, optics, catalysis, mechanics and electrochemistry. The main topic of this study are newly discovered ZnO/ZnS polytypes, which provide alternative structural arrangements of ZnO/ZnS compounds, including bulk crystal structures, various nanostructures, heterostructures and heterojunctions. In particular, pristine ZnO and ZnS compounds and mixed ZnO1-xSx compounds (x = 0.20, 0.25, 0.33, 0.50, 0.60, 0.66, and 0.75) have been investigated. First-principles calculations have been performed using Density Functional Theory (DFT), Local Density Approximation (LDA) and hybrid Heyd–Scuseria–Ernzerhof (HSE06) functionals. A multitude of possible stable polytypes for ZnO/ZnS compounds have been discovered creating new possibilities for synthesis of new materials with improved physical and chemical properties.",
publisher = "University of Belgrade : Institute for Multidisciplinary Research",
journal = "5CSCS : 5th Serbian Ceramic Society Conference : programme and the book of abstracts; June 11-13; Belgrade",
title = "First-principles investigations OF ZnO/ZnS mixed compounds, polytypism and (hetero)structures",
pages = "59",
url = "https://hdl.handle.net/21.15107/rcub_vinar_11502"
}

Zagorac, D., Zagorac, J., Škundrić, T., Jovanović, D., Čebela, M., Jordanov, D., Rosić, M.,& Matović, B.. (2019). First-principles investigations OF ZnO/ZnS mixed compounds, polytypism and (hetero)structures. in 5CSCS : 5th Serbian Ceramic Society Conference : programme and the book of abstracts; June 11-13; Belgrade
University of Belgrade : Institute for Multidisciplinary Research., 59.
https://hdl.handle.net/21.15107/rcub_vinar_11502

Zagorac D, Zagorac J, Škundrić T, Jovanović D, Čebela M, Jordanov D, Rosić M, Matović B. First-principles investigations OF ZnO/ZnS mixed compounds, polytypism and (hetero)structures. in 5CSCS : 5th Serbian Ceramic Society Conference : programme and the book of abstracts; June 11-13; Belgrade. 2019;:59.
https://hdl.handle.net/21.15107/rcub_vinar_11502 .

Zagorac, Dejan, Zagorac, Jelena, Škundrić, Tamara, Jovanović, Dušica, Čebela, Maria, Jordanov, Dragana, Rosić, Milena, Matović, Branko, "First-principles investigations OF ZnO/ZnS mixed compounds, polytypism and (hetero)structures" in 5CSCS : 5th Serbian Ceramic Society Conference : programme and the book of abstracts; June 11-13; Belgrade (2019):59,
https://hdl.handle.net/21.15107/rcub_vinar_11502 .

TY  - CONF
AU  - Kolić, Ivana
AU  - Životić, Ivan
AU  - Đurić, Tamara
AU  - Živković, Maja
AU  - Alavantić, Dragan
AU  - Jovanović, Dušica
AU  - Milovanović, Branislav
AU  - Stanković, Aleksandra
PY  - 2019
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/12683
AB  - Background: Disturbance in sympathovagal balance were strongly associated withoccurrence of syncope.The renin-angiotensin system (RAS) interacts with the autonomous nervous system (ANS) in the regulation of blood pressure and cardiovascular function. By now, several genetic variants in the RAS have been identified as factors in alteration of HRV parameters, haemodynamic values,heart rate, and BP.The aim of our study was to investigate the association of ACE I/D, AGTR1 +1166A/C and AGTR2 -1332A/G gene variants and ANS function. Methods: This study included 215 syncope patients (age (mean±SD)=38.15±13.52 years, 79% females and 21% males) whose ANS function was evaluated by power spectral analysis of heart rate variability (HRV) before and during Tilt test (TT). Genotyping was done by PCR-RFLP and allele specific PCR methods. Statistical analysis was performed using STATISTICA data analysis software system (StatSoft, Inc. (2007). STATISTICA, version 8.0. www.statsoft.com). Results: There were no significant associations of ACE I/D or AGTR2 -1332A/G gene variants with the level of HRV parameters. We found that homozygotic carriers of both AGTR1 +1166A/C alleles have significantly increased LF component in supine position before TT, compared to heterozygote carriers (p=0,04, Mann-Whitney U test). During the TT there were no significant diferences in level of LF component with regard to AGTR1 +1166A/C genotypes. Conclusions: The present study suggest association of AGTR1 +1166A/C variant with LF component adrressing predisposition to syncopal event during TT. This association need to be confirmed in further genetic association studies on a larger sample.
C3  - ICE 2019 : International Congress on Electrocardiology : Joint Meeting of ISHNE and ISE : Book of abstracts
T1  - Association of ACE I/D, AGTR1 +1166A/C and AGTR2 -1332A/G gene variants with autonomous nervous system function in Serbian syncope patients
UR  - https://hdl.handle.net/21.15107/rcub_vinar_12683
ER  - 

@conference{
author = "Kolić, Ivana and Životić, Ivan and Đurić, Tamara and Živković, Maja and Alavantić, Dragan and Jovanović, Dušica and Milovanović, Branislav and Stanković, Aleksandra",
year = "2019",
abstract = "Background: Disturbance in sympathovagal balance were strongly associated withoccurrence of syncope.The renin-angiotensin system (RAS) interacts with the autonomous nervous system (ANS) in the regulation of blood pressure and cardiovascular function. By now, several genetic variants in the RAS have been identified as factors in alteration of HRV parameters, haemodynamic values,heart rate, and BP.The aim of our study was to investigate the association of ACE I/D, AGTR1 +1166A/C and AGTR2 -1332A/G gene variants and ANS function. Methods: This study included 215 syncope patients (age (mean±SD)=38.15±13.52 years, 79% females and 21% males) whose ANS function was evaluated by power spectral analysis of heart rate variability (HRV) before and during Tilt test (TT). Genotyping was done by PCR-RFLP and allele specific PCR methods. Statistical analysis was performed using STATISTICA data analysis software system (StatSoft, Inc. (2007). STATISTICA, version 8.0. www.statsoft.com). Results: There were no significant associations of ACE I/D or AGTR2 -1332A/G gene variants with the level of HRV parameters. We found that homozygotic carriers of both AGTR1 +1166A/C alleles have significantly increased LF component in supine position before TT, compared to heterozygote carriers (p=0,04, Mann-Whitney U test). During the TT there were no significant diferences in level of LF component with regard to AGTR1 +1166A/C genotypes. Conclusions: The present study suggest association of AGTR1 +1166A/C variant with LF component adrressing predisposition to syncopal event during TT. This association need to be confirmed in further genetic association studies on a larger sample.",
journal = "ICE 2019 : International Congress on Electrocardiology : Joint Meeting of ISHNE and ISE : Book of abstracts",
title = "Association of ACE I/D, AGTR1 +1166A/C and AGTR2 -1332A/G gene variants with autonomous nervous system function in Serbian syncope patients",
url = "https://hdl.handle.net/21.15107/rcub_vinar_12683"
}

Kolić, I., Životić, I., Đurić, T., Živković, M., Alavantić, D., Jovanović, D., Milovanović, B.,& Stanković, A.. (2019). Association of ACE I/D, AGTR1 +1166A/C and AGTR2 -1332A/G gene variants with autonomous nervous system function in Serbian syncope patients. in ICE 2019 : International Congress on Electrocardiology : Joint Meeting of ISHNE and ISE : Book of abstracts.
https://hdl.handle.net/21.15107/rcub_vinar_12683

Kolić I, Životić I, Đurić T, Živković M, Alavantić D, Jovanović D, Milovanović B, Stanković A. Association of ACE I/D, AGTR1 +1166A/C and AGTR2 -1332A/G gene variants with autonomous nervous system function in Serbian syncope patients. in ICE 2019 : International Congress on Electrocardiology : Joint Meeting of ISHNE and ISE : Book of abstracts. 2019;.
https://hdl.handle.net/21.15107/rcub_vinar_12683 .

Kolić, Ivana, Životić, Ivan, Đurić, Tamara, Živković, Maja, Alavantić, Dragan, Jovanović, Dušica, Milovanović, Branislav, Stanković, Aleksandra, "Association of ACE I/D, AGTR1 +1166A/C and AGTR2 -1332A/G gene variants with autonomous nervous system function in Serbian syncope patients" in ICE 2019 : International Congress on Electrocardiology : Joint Meeting of ISHNE and ISE : Book of abstracts (2019),
https://hdl.handle.net/21.15107/rcub_vinar_12683 .

TY  - JOUR
AU  - Zagorac, Jelena B.
AU  - Zagorac, Dejan
AU  - Jovanović, Dušica
AU  - Luković, Jelena M.
AU  - Matović, Branko
PY  - 2018
UR  - https://linkinghub.elsevier.com/retrieve/pii/S0022369718313040
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/7726
AB  - Ab initio calculations using hybrid B3LYP functional were performed in order to investigate structural, electronic and mechanical properties of aluminum nitride as function of pressure. Electronic properties of the experimentally observed aluminum nitride modifications at standard and high pressures have been investigated. Furthermore, mechanical properties for each of the predicted and experimentally observed AlN modifications have been investigated in order to get insight into the phase stability. In addition, ductility/brittleness relationship, character of the bonding, and the relationship between calculated hardness Hv, Young's modulus E, bulk modulus B, and shear modulus K have been investigated. In this way, we address new possibilities for improving the mechanical and elastic properties of AlN based ceramic materials, as well as possible band gap tuning, which might have applications in optoelectronic devices.
T2  - Journal of Physics and Chemistry of Solids
T1  - Ab initio investigations of structural, electronic and mechanical properties of aluminum nitride at standard and elevated pressures
VL  - 122
SP  - 94
EP  - 103
DO  - 10.1016/j.jpcs.2018.06.020
ER  - 

@article{
author = "Zagorac, Jelena B. and Zagorac, Dejan and Jovanović, Dušica and Luković, Jelena M. and Matović, Branko",
year = "2018",
abstract = "Ab initio calculations using hybrid B3LYP functional were performed in order to investigate structural, electronic and mechanical properties of aluminum nitride as function of pressure. Electronic properties of the experimentally observed aluminum nitride modifications at standard and high pressures have been investigated. Furthermore, mechanical properties for each of the predicted and experimentally observed AlN modifications have been investigated in order to get insight into the phase stability. In addition, ductility/brittleness relationship, character of the bonding, and the relationship between calculated hardness Hv, Young's modulus E, bulk modulus B, and shear modulus K have been investigated. In this way, we address new possibilities for improving the mechanical and elastic properties of AlN based ceramic materials, as well as possible band gap tuning, which might have applications in optoelectronic devices.",
journal = "Journal of Physics and Chemistry of Solids",
title = "Ab initio investigations of structural, electronic and mechanical properties of aluminum nitride at standard and elevated pressures",
volume = "122",
pages = "94-103",
doi = "10.1016/j.jpcs.2018.06.020"
}

Zagorac, J. B., Zagorac, D., Jovanović, D., Luković, J. M.,& Matović, B.. (2018). Ab initio investigations of structural, electronic and mechanical properties of aluminum nitride at standard and elevated pressures. in Journal of Physics and Chemistry of Solids, 122, 94-103.
https://doi.org/10.1016/j.jpcs.2018.06.020

Zagorac JB, Zagorac D, Jovanović D, Luković JM, Matović B. Ab initio investigations of structural, electronic and mechanical properties of aluminum nitride at standard and elevated pressures. in Journal of Physics and Chemistry of Solids. 2018;122:94-103.
doi:10.1016/j.jpcs.2018.06.020 .

Zagorac, Jelena B., Zagorac, Dejan, Jovanović, Dušica, Luković, Jelena M., Matović, Branko, "Ab initio investigations of structural, electronic and mechanical properties of aluminum nitride at standard and elevated pressures" in Journal of Physics and Chemistry of Solids, 122 (2018):94-103,
https://doi.org/10.1016/j.jpcs.2018.06.020 . .