Ab initio investigations of structural, electronic and mechanical properties of aluminum nitride at standard and elevated pressures
Само за регистроване кориснике
2018
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
Ab initio calculations using hybrid B3LYP functional were performed in order to investigate structural, electronic and mechanical properties of aluminum nitride as function of pressure. Electronic properties of the experimentally observed aluminum nitride modifications at standard and high pressures have been investigated. Furthermore, mechanical properties for each of the predicted and experimentally observed AlN modifications have been investigated in order to get insight into the phase stability. In addition, ductility/brittleness relationship, character of the bonding, and the relationship between calculated hardness Hv, Young's modulus E, bulk modulus B, and shear modulus K have been investigated. In this way, we address new possibilities for improving the mechanical and elastic properties of AlN based ceramic materials, as well as possible band gap tuning, which might have applications in optoelectronic devices.
Кључне речи:
ab initio calculations / elastic constants / electronic structure / mechanical properties / phase stabilityИзвор:
Journal of Physics and Chemistry of Solids, 2018, 122, 94-103Финансирање / пројекти:
- Синтеза, процесирање и карактеризација наноструктурних материјала за примену у области енергије, механичког инжењерства, заштите животне стредине и биомедицине (RS-MESTD-Integrated and Interdisciplinary Research (IIR or III)-45012)
DOI: 10.1016/j.jpcs.2018.06.020
ISSN: 0022-3697
WoS: 000440881800011
Scopus: 2-s2.0-85048726613
URI
https://linkinghub.elsevier.com/retrieve/pii/S0022369718313040https://vinar.vin.bg.ac.rs/handle/123456789/7726
Колекције
Институција/група
VinčaTY - JOUR AU - Zagorac, Jelena B. AU - Zagorac, Dejan AU - Jovanović, Dušica AU - Luković, Jelena M. AU - Matović, Branko PY - 2018 UR - https://linkinghub.elsevier.com/retrieve/pii/S0022369718313040 UR - https://vinar.vin.bg.ac.rs/handle/123456789/7726 AB - Ab initio calculations using hybrid B3LYP functional were performed in order to investigate structural, electronic and mechanical properties of aluminum nitride as function of pressure. Electronic properties of the experimentally observed aluminum nitride modifications at standard and high pressures have been investigated. Furthermore, mechanical properties for each of the predicted and experimentally observed AlN modifications have been investigated in order to get insight into the phase stability. In addition, ductility/brittleness relationship, character of the bonding, and the relationship between calculated hardness Hv, Young's modulus E, bulk modulus B, and shear modulus K have been investigated. In this way, we address new possibilities for improving the mechanical and elastic properties of AlN based ceramic materials, as well as possible band gap tuning, which might have applications in optoelectronic devices. T2 - Journal of Physics and Chemistry of Solids T1 - Ab initio investigations of structural, electronic and mechanical properties of aluminum nitride at standard and elevated pressures VL - 122 SP - 94 EP - 103 DO - 10.1016/j.jpcs.2018.06.020 ER -
@article{ author = "Zagorac, Jelena B. and Zagorac, Dejan and Jovanović, Dušica and Luković, Jelena M. and Matović, Branko", year = "2018", abstract = "Ab initio calculations using hybrid B3LYP functional were performed in order to investigate structural, electronic and mechanical properties of aluminum nitride as function of pressure. Electronic properties of the experimentally observed aluminum nitride modifications at standard and high pressures have been investigated. Furthermore, mechanical properties for each of the predicted and experimentally observed AlN modifications have been investigated in order to get insight into the phase stability. In addition, ductility/brittleness relationship, character of the bonding, and the relationship between calculated hardness Hv, Young's modulus E, bulk modulus B, and shear modulus K have been investigated. In this way, we address new possibilities for improving the mechanical and elastic properties of AlN based ceramic materials, as well as possible band gap tuning, which might have applications in optoelectronic devices.", journal = "Journal of Physics and Chemistry of Solids", title = "Ab initio investigations of structural, electronic and mechanical properties of aluminum nitride at standard and elevated pressures", volume = "122", pages = "94-103", doi = "10.1016/j.jpcs.2018.06.020" }
Zagorac, J. B., Zagorac, D., Jovanović, D., Luković, J. M.,& Matović, B.. (2018). Ab initio investigations of structural, electronic and mechanical properties of aluminum nitride at standard and elevated pressures. in Journal of Physics and Chemistry of Solids, 122, 94-103. https://doi.org/10.1016/j.jpcs.2018.06.020
Zagorac JB, Zagorac D, Jovanović D, Luković JM, Matović B. Ab initio investigations of structural, electronic and mechanical properties of aluminum nitride at standard and elevated pressures. in Journal of Physics and Chemistry of Solids. 2018;122:94-103. doi:10.1016/j.jpcs.2018.06.020 .
Zagorac, Jelena B., Zagorac, Dejan, Jovanović, Dušica, Luković, Jelena M., Matović, Branko, "Ab initio investigations of structural, electronic and mechanical properties of aluminum nitride at standard and elevated pressures" in Journal of Physics and Chemistry of Solids, 122 (2018):94-103, https://doi.org/10.1016/j.jpcs.2018.06.020 . .