TY  - JOUR
AU  - Zagorac, Dejan
AU  - Prasad, Dasari
AU  - Škundrić, Tamara
AU  - Yadav, Kedar
AU  - Singh, Surender
AU  - Laketić, Slađana
AU  - Zagorac, Jelena
AU  - Momčilović, Miloš
AU  - Cvijović-Alagić, Ivana
PY  - 2024
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/13300
AB  - Mechanical properties and structure-property relationship of the Ti-45Nb (mass%) alloy with potential applications in biomedicine were investigated using a multidisciplinary approach. Because the biomechanical compatibility of metallic implant materials can be significantly improved by microstructural refinement and laser surface modification (LSM), the present study concentrates on the investigation of the mechanical properties of the Ti-45Nb alloy subjected to extreme processing conditions to evaluate their impact on the alloy improved applicability in the bio-environment. The alloy was therefore subjected to high-pressure torsion (HPT) and LSM processing to obtain favorable alloy characteristics. Crystal structure prediction was conducted using data mining (DM) and evolutionary algorithms (EA). All the obtained potential structure candidates were submitted to the local optimizations at the level of density functional theory (DFT); subsequently, the phonon lattice dynamics and mechanical properties were systematically investigated. The alloy structure progression and mechanical characteristics were examined under the influence of extremely high temperatures induced during the LSM processing and the extreme pressure achieved during the HPT treatment. XRD characterization was performed using experimental and theoretical methods showing the presence of bcc β-Ti and orthorhombic Cmcm Ti4Nb phase. Mechanical properties such as Young's modulus, Vicker's hardness, and plasticity of the most relevant Ti4Nb modifications predicted after DM-EA-DFT were found to corroborate well with the experimental results of nanoindentation measurements. The present study reveals that the additional processing of the Ti-45Nb alloy under extreme conditions leads to significant improvement in the alloy's bio-mechanical compatibility.
T2  - CrystEngComm
T1  - Mechanical properties and behavior of the Ti–45Nb alloy subjected to extreme conditions
VL  - 26
IS  - 22
SP  - 2989
EP  - 3004
DO  - 10.1039/D4CE00076E
ER  - 

@article{
author = "Zagorac, Dejan and Prasad, Dasari and Škundrić, Tamara and Yadav, Kedar and Singh, Surender and Laketić, Slađana and Zagorac, Jelena and Momčilović, Miloš and Cvijović-Alagić, Ivana",
year = "2024",
abstract = "Mechanical properties and structure-property relationship of the Ti-45Nb (mass%) alloy with potential applications in biomedicine were investigated using a multidisciplinary approach. Because the biomechanical compatibility of metallic implant materials can be significantly improved by microstructural refinement and laser surface modification (LSM), the present study concentrates on the investigation of the mechanical properties of the Ti-45Nb alloy subjected to extreme processing conditions to evaluate their impact on the alloy improved applicability in the bio-environment. The alloy was therefore subjected to high-pressure torsion (HPT) and LSM processing to obtain favorable alloy characteristics. Crystal structure prediction was conducted using data mining (DM) and evolutionary algorithms (EA). All the obtained potential structure candidates were submitted to the local optimizations at the level of density functional theory (DFT); subsequently, the phonon lattice dynamics and mechanical properties were systematically investigated. The alloy structure progression and mechanical characteristics were examined under the influence of extremely high temperatures induced during the LSM processing and the extreme pressure achieved during the HPT treatment. XRD characterization was performed using experimental and theoretical methods showing the presence of bcc β-Ti and orthorhombic Cmcm Ti4Nb phase. Mechanical properties such as Young's modulus, Vicker's hardness, and plasticity of the most relevant Ti4Nb modifications predicted after DM-EA-DFT were found to corroborate well with the experimental results of nanoindentation measurements. The present study reveals that the additional processing of the Ti-45Nb alloy under extreme conditions leads to significant improvement in the alloy's bio-mechanical compatibility.",
journal = "CrystEngComm",
title = "Mechanical properties and behavior of the Ti–45Nb alloy subjected to extreme conditions",
volume = "26",
number = "22",
pages = "2989-3004",
doi = "10.1039/D4CE00076E"
}

Zagorac, D., Prasad, D., Škundrić, T., Yadav, K., Singh, S., Laketić, S., Zagorac, J., Momčilović, M.,& Cvijović-Alagić, I.. (2024). Mechanical properties and behavior of the Ti–45Nb alloy subjected to extreme conditions. in CrystEngComm, 26(22), 2989-3004.
https://doi.org/10.1039/D4CE00076E

Zagorac D, Prasad D, Škundrić T, Yadav K, Singh S, Laketić S, Zagorac J, Momčilović M, Cvijović-Alagić I. Mechanical properties and behavior of the Ti–45Nb alloy subjected to extreme conditions. in CrystEngComm. 2024;26(22):2989-3004.
doi:10.1039/D4CE00076E .

Zagorac, Dejan, Prasad, Dasari, Škundrić, Tamara, Yadav, Kedar, Singh, Surender, Laketić, Slađana, Zagorac, Jelena, Momčilović, Miloš, Cvijović-Alagić, Ivana, "Mechanical properties and behavior of the Ti–45Nb alloy subjected to extreme conditions" in CrystEngComm, 26, no. 22 (2024):2989-3004,
https://doi.org/10.1039/D4CE00076E . .

TY  - JOUR
AU  - Zagorac, Dejan
AU  - Wales, David J.
AU  - Schön, Johann Christian
AU  - Prasad, Dasari L. V. K.
PY  - 2020
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/9927
AB  - This article summarizes the presentations delivered at the Energy Landscapes Conference held in Belgrade, Serbia, from 26 to 30 August 2019. The focus of the conference was on the present state of the art in theoretical energy landscape approaches, and their applications in the fields of chemistry, physics, biology, and materials science in general. The presentations were organized around some of the hot topics, such as applications from spectroscopy to the solid-state, folding and misfolding of proteins, DNA and RNA, multiscale modeling, materials under extreme pressure/temperature conditions, designing landscapes for self-assembly and multifunctional systems, landscapes for machine learning, atomic, molecular, colloidal and nanoalloy clusters.
T2  - Journal of Innovative Materials in Extreme Conditions
T1  - Energy Landscapes 2019
VL  - 1
IS  - 1
SP  - 2
EP  - 6
UR  - https://hdl.handle.net/21.15107/rcub_vinar_9927
ER  - 

@article{
author = "Zagorac, Dejan and Wales, David J. and Schön, Johann Christian and Prasad, Dasari L. V. K.",
year = "2020",
abstract = "This article summarizes the presentations delivered at the Energy Landscapes Conference held in Belgrade, Serbia, from 26 to 30 August 2019. The focus of the conference was on the present state of the art in theoretical energy landscape approaches, and their applications in the fields of chemistry, physics, biology, and materials science in general. The presentations were organized around some of the hot topics, such as applications from spectroscopy to the solid-state, folding and misfolding of proteins, DNA and RNA, multiscale modeling, materials under extreme pressure/temperature conditions, designing landscapes for self-assembly and multifunctional systems, landscapes for machine learning, atomic, molecular, colloidal and nanoalloy clusters.",
journal = "Journal of Innovative Materials in Extreme Conditions",
title = "Energy Landscapes 2019",
volume = "1",
number = "1",
pages = "2-6",
url = "https://hdl.handle.net/21.15107/rcub_vinar_9927"
}

Zagorac, D., Wales, D. J., Schön, J. C.,& Prasad, D. L. V. K.. (2020). Energy Landscapes 2019. in Journal of Innovative Materials in Extreme Conditions, 1(1), 2-6.
https://hdl.handle.net/21.15107/rcub_vinar_9927

Zagorac D, Wales DJ, Schön JC, Prasad DLVK. Energy Landscapes 2019. in Journal of Innovative Materials in Extreme Conditions. 2020;1(1):2-6.
https://hdl.handle.net/21.15107/rcub_vinar_9927 .

Zagorac, Dejan, Wales, David J., Schön, Johann Christian, Prasad, Dasari L. V. K., "Energy Landscapes 2019" in Journal of Innovative Materials in Extreme Conditions, 1, no. 1 (2020):2-6,
https://hdl.handle.net/21.15107/rcub_vinar_9927 .