Structure prediction, high pressure effect and properties investigation of superhard B6O
Само за регистроване кориснике
2020
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
Ab initio data mining approach has been used in order to investigate B6O system and discover new possible modifications, besides experimentally known R-3m (alpha-B6O) structure and theoretically predicted Cmcm (beta-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 alpha-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.
Кључне речи:
ab initio / mechanical properties / electronic properties / high pressure / B6OИзвор:
Modelling and Simulation in Materials Science and Engineering, 2020, 28, 3Издавач:
- IOP Publishing Ltd, Bristol
Финансирање / пројекти:
DOI: 10.1088/1361-651X/ab6ec8
ISSN: 0965-0393
WoS: 000537555500004
Scopus: 2-s2.0-85082838256
Институција/група
Tehnološko-metalurški fakultetTY - JOUR AU - Zagorac, Jelena B. AU - Jovanović, D. AU - Volkov-Husović, Tatjana AU - Matović, Branko AU - Zagorac, Dejan PY - 2020 UR - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/4537 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 (alpha-B6O) structure and theoretically predicted Cmcm (beta-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 alpha-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. PB - IOP Publishing Ltd, Bristol T2 - Modelling and Simulation in Materials Science and Engineering T1 - Structure prediction, high pressure effect and properties investigation of superhard B6O IS - 3 VL - 28 DO - 10.1088/1361-651X/ab6ec8 ER -
@article{ author = "Zagorac, Jelena B. and Jovanović, D. 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 (alpha-B6O) structure and theoretically predicted Cmcm (beta-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 alpha-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.", publisher = "IOP Publishing Ltd, Bristol", journal = "Modelling and Simulation in Materials Science and Engineering", title = "Structure prediction, high pressure effect and properties investigation of superhard B6O", number = "3", volume = "28", 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 IOP Publishing Ltd, Bristol., 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, D., 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 . .