Recently predicted Cr2SiN4 phases have been further investigated using ab initio methods to explore their behavior under extreme conditions of pressure. Thermodynamic functions for several different modifications have been calculated for the pressure range from 0 to 10 GPa using the GGAPBE functional. Detailed analysis of the mechanical properties under pressure has been performed using the CRYSTAL solid-state quantum-chemical program. The change in volume, energy, and bulk modulus with pressure elevation has been discussed for each of the phases investigated within this study. The highest value of bulk modulus is found in the equilibrium spinel type modification showing the highest capacity of resistance to volume change under pressure. As this material could potentially have a very wide industrial and technological application, these findings could be of great importance as they provide more insight into this novel Cr2SiN4 compound, and especially its behaviour in the extreme environ...ment.
Кључне речи:
DFT / Cr2SiN4 / extreme pressures / high temperature / theoretical methods / structure prediction / Cr-Si-N
Извор:
Journal of Innovative Materials in Extreme Conditions, 2022, 3, 1, 9-18
Финансирање / пројекти:
Ministry of Education, Science, and Technological Development of the Republic of Serbia [Grant No. 1702201]
TY - JOUR
AU - Škundrić, Tamara
AU - Zagorac, Dejan
AU - Pejić, Milan
AU - Zagorac, Jelena B.
AU - Matović, Branko
PY - 2022
UR - https://vinar.vin.bg.ac.rs/handle/123456789/10474
AB - Recently predicted Cr2SiN4 phases have been further investigated using ab initio methods to explore their behavior under extreme conditions of pressure. Thermodynamic functions for several different modifications have been calculated for the pressure range from 0 to 10 GPa using the GGAPBE functional. Detailed analysis of the mechanical properties under pressure has been performed using the CRYSTAL solid-state quantum-chemical program. The change in volume, energy, and bulk modulus with pressure elevation has been discussed for each of the phases investigated within this study. The highest value of bulk modulus is found in the equilibrium spinel type modification showing the highest capacity of resistance to volume change under pressure. As this material could potentially have a very wide industrial and technological application, these findings could be of great importance as they provide more insight into this novel Cr2SiN4 compound, and especially its behaviour in the extreme environment.
T2 - Journal of Innovative Materials in Extreme Conditions
T1 - DFT study of the Cr2SiN4 under extreme pressure conditions
VL - 3
IS - 1
SP - 9
EP - 18
UR - https://hdl.handle.net/21.15107/rcub_vinar_10474
ER -
@article{
author = "Škundrić, Tamara and Zagorac, Dejan and Pejić, Milan and Zagorac, Jelena B. and Matović, Branko",
year = "2022",
abstract = "Recently predicted Cr2SiN4 phases have been further investigated using ab initio methods to explore their behavior under extreme conditions of pressure. Thermodynamic functions for several different modifications have been calculated for the pressure range from 0 to 10 GPa using the GGAPBE functional. Detailed analysis of the mechanical properties under pressure has been performed using the CRYSTAL solid-state quantum-chemical program. The change in volume, energy, and bulk modulus with pressure elevation has been discussed for each of the phases investigated within this study. The highest value of bulk modulus is found in the equilibrium spinel type modification showing the highest capacity of resistance to volume change under pressure. As this material could potentially have a very wide industrial and technological application, these findings could be of great importance as they provide more insight into this novel Cr2SiN4 compound, and especially its behaviour in the extreme environment.",
journal = "Journal of Innovative Materials in Extreme Conditions",
title = "DFT study of the Cr2SiN4 under extreme pressure conditions",
volume = "3",
number = "1",
pages = "9-18",
url = "https://hdl.handle.net/21.15107/rcub_vinar_10474"
}
Škundrić, T., Zagorac, D., Pejić, M., Zagorac, J. B.,& Matović, B.. (2022). DFT study of the Cr2SiN4 under extreme pressure conditions. in Journal of Innovative Materials in Extreme Conditions, 3(1), 9-18.
https://hdl.handle.net/21.15107/rcub_vinar_10474
Škundrić T, Zagorac D, Pejić M, Zagorac JB, Matović B. DFT study of the Cr2SiN4 under extreme pressure conditions. in Journal of Innovative Materials in Extreme Conditions. 2022;3(1):9-18.
https://hdl.handle.net/21.15107/rcub_vinar_10474 .
Škundrić, Tamara, Zagorac, Dejan, Pejić, Milan, Zagorac, Jelena B., Matović, Branko, "DFT study of the Cr2SiN4 under extreme pressure conditions" in Journal of Innovative Materials in Extreme Conditions, 3, no. 1 (2022):9-18,
https://hdl.handle.net/21.15107/rcub_vinar_10474 .
