Structure prediction, high pressure effect and properties investigation of superhard B6O
Samo za registrovane korisnike
2020
Članak u časopisu (Objavljena verzija)
Metapodaci
Prikaz svih podataka o dokumentuApstrakt
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.
Ključne reči:
ab initio / mechanical properties / electronic properties / high pressure / B6OIzvor:
Modelling and Simulation in Materials Science and Engineering, 2020, 28, 3Izdavač:
- IOP Publishing Ltd, Bristol
Finansiranje / projekti:
- Sinteza, procesiranje i karakterizacija nanostrukturnih materijala za primenu u oblasti energije, mehaničkog inženjerstva, zaštite životne stredine i biomedicine (RS-MESTD-Integrated and Interdisciplinary Research (IIR or III)-45012)
DOI: 10.1088/1361-651X/ab6ec8
ISSN: 0965-0393
WoS: 000537555500004
Scopus: 2-s2.0-85082838256
Institucija/grupa
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 . .