TY  - CONF
AU  - Zagorac, Dejan
AU  - Zagorac, Jelena B.
AU  - Đukić, Miloš B.
AU  - Jordanov, Dragana
AU  - Rosić, Milena
AU  - Čebela, Maria
AU  - Luković, J
AU  - Maksimović, Vesna
AU  - Matović, Branko
PY  - 2018
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8165
AB  - One of the recent trends in materials science and technology is the research of the behavior of the materials under the extreme conditions both on the theoretical and experimental basis. There are limitations of the experimental methods, however, theoretical approach can be used as a supplement to the experimental results. As a consequence, in the last two decades a vast number of structure prediction calculations have been performed on chemical systems, focusing on the high-pressure and high temperature phases. In this work, we would like to present several computational studies and their connection to the actual synthesis routes: lead sulfide (PbS), barium sulfide (BaS), and aluminum nitride (AlN). The investigated compounds were calculated on ab initio level using the most advanced tools in quantum chemistry and computational material science including Hartree-Fock Theory, Density Functional Theory (DFT) and Hybrid (B3LYP) Approximation. Their structural, mechanical, elastic and vibrational properties have been investigated and in addition, we show structure candidates as the function of size, pressure and temperature and not previously observed in any of the investigated materials thus creating new possibilities for synthesis of advanced materials with improved physical, chemical, and/or mechanical properties. © 2018 The Authors.
C3  - Procedia Structural Integrity
T1  - Theoretical investigation of structural, mechanical, elastic and vibrational properties of advanced materials under extreme conditions
VL  - 13
SP  - 2005
EP  - 2010
DO  - 10.1016/j.prostr.2018.12.216
ER  - 

@conference{
author = "Zagorac, Dejan and Zagorac, Jelena B. and Đukić, Miloš B. and Jordanov, Dragana and Rosić, Milena and Čebela, Maria and Luković, J and Maksimović, Vesna and Matović, Branko",
year = "2018",
abstract = "One of the recent trends in materials science and technology is the research of the behavior of the materials under the extreme conditions both on the theoretical and experimental basis. There are limitations of the experimental methods, however, theoretical approach can be used as a supplement to the experimental results. As a consequence, in the last two decades a vast number of structure prediction calculations have been performed on chemical systems, focusing on the high-pressure and high temperature phases. In this work, we would like to present several computational studies and their connection to the actual synthesis routes: lead sulfide (PbS), barium sulfide (BaS), and aluminum nitride (AlN). The investigated compounds were calculated on ab initio level using the most advanced tools in quantum chemistry and computational material science including Hartree-Fock Theory, Density Functional Theory (DFT) and Hybrid (B3LYP) Approximation. Their structural, mechanical, elastic and vibrational properties have been investigated and in addition, we show structure candidates as the function of size, pressure and temperature and not previously observed in any of the investigated materials thus creating new possibilities for synthesis of advanced materials with improved physical, chemical, and/or mechanical properties. © 2018 The Authors.",
journal = "Procedia Structural Integrity",
title = "Theoretical investigation of structural, mechanical, elastic and vibrational properties of advanced materials under extreme conditions",
volume = "13",
pages = "2005-2010",
doi = "10.1016/j.prostr.2018.12.216"
}

Zagorac, D., Zagorac, J. B., Đukić, M. B., Jordanov, D., Rosić, M., Čebela, M., Luković, J., Maksimović, V.,& Matović, B.. (2018). Theoretical investigation of structural, mechanical, elastic and vibrational properties of advanced materials under extreme conditions. in Procedia Structural Integrity, 13, 2005-2010.
https://doi.org/10.1016/j.prostr.2018.12.216

Zagorac D, Zagorac JB, Đukić MB, Jordanov D, Rosić M, Čebela M, Luković J, Maksimović V, Matović B. Theoretical investigation of structural, mechanical, elastic and vibrational properties of advanced materials under extreme conditions. in Procedia Structural Integrity. 2018;13:2005-2010.
doi:10.1016/j.prostr.2018.12.216 .

Zagorac, Dejan, Zagorac, Jelena B., Đukić, Miloš B., Jordanov, Dragana, Rosić, Milena, Čebela, Maria, Luković, J, Maksimović, Vesna, Matović, Branko, "Theoretical investigation of structural, mechanical, elastic and vibrational properties of advanced materials under extreme conditions" in Procedia Structural Integrity, 13 (2018):2005-2010,
https://doi.org/10.1016/j.prostr.2018.12.216 . .