High-throughput first-principles calculations as a powerful guiding tool for materials engineering: Case study of the AB2X4 (A = Be, Mg, Ca, Sr, ba; B = Al, Ga, in; X = O, S) spinel compounds
Аутори
Wang, Y.Chen, Wenbo
Liu, Feilong
Yang, D. W.
Tian, Ya
Ma, Chong-Geng
Dramićanin, Miroslav
Brik, Mikhail G.
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
Modern methods of theoretical and experimental materials engineering can be greatly facilitated by reliably established guiding trends that set directions for a smart search for new materials with enhanced performance. Those trends can be derived from a thorough analysis of large arrays of the experimental data, obtained both experimentally and theoretically. In the present paper, the structural, elastic, and electronic properties of 30 spinel compounds AB 2 X 4 (A = Be, Mg, Ca, Sr, Ba; B = Al, Ga, In; X = O, S) were investigated using the CRYSTAL14 program. For the first time the lattice constants, bulk moduli, band gaps and density of states for these 30 spinels were systematically calculated and analyzed. Influence of the cation and anion variation on the above-mentioned properties was highlighted. Several relations between lattice constants, bulk modulus and ionic radii, electronegativities of constituting ions were found. Several linear equations are proposed, which provide a conv...enient way to predict the lattice constants and bulk moduli of isostructural spinels. © 2019
Кључне речи:
First-principles calculations / Materials engineering / Spinel compounds / Structural / Electronic / Elastic propertiesИзвор:
Results in Physics, 2019, 13, 102180-Финансирање / пројекти:
- National Recruitment Program of High-end Foreign Experts [GDT20185200479]
- National Recruitment Program of High-end Foreign Experts [GDW20145200225]
- Programme for the Foreign Experts [W2017011]
- Wenfeng High-end Talents Project [W2016-01]
- Estonian Research Council [PUT PRG111]
- European Regional Development Fund [TK141]
- Chinese Ministry [[2014] 167]
- Chongqing Bureau of Human Resources and Social Security [CX2018125]
- Scientific and Technological Research Program of Chongqing Municipality Education Commission [KJ1600415]
- Doctoral Scientific Research Foundation of CQUPT [A2008-59]
- Doctoral Scientific Research Foundation of CQUPT [A2008-71]
- National Training Program of Innovation and Entrepreneurship for College Students offered by Chinese Ministry of Education [201410617001]
- Research Training Program for Undergraduates of CQUPT [A2018-39]
- National Natural Science Foundation of China [11804083]
- Chongqing Natural Science Foundation [cstc2017jcyjAX0418]
- Chongqing Natural Science Foundation [cstc2018jcyjAX0569]
DOI: 10.1016/j.rinp.2019.102180
ISSN: 2211-3797
WoS: 000476618700069
Scopus: 2-s2.0-85062717476
URI
https://linkinghub.elsevier.com/retrieve/pii/S2211379719305327https://vinar.vin.bg.ac.rs/handle/123456789/8091
Колекције
Институција/група
VinčaTY - JOUR AU - Wang, Y. AU - Chen, Wenbo AU - Liu, Feilong AU - Yang, D. W. AU - Tian, Ya AU - Ma, Chong-Geng AU - Dramićanin, Miroslav AU - Brik, Mikhail G. PY - 2019 UR - https://linkinghub.elsevier.com/retrieve/pii/S2211379719305327 UR - https://vinar.vin.bg.ac.rs/handle/123456789/8091 AB - Modern methods of theoretical and experimental materials engineering can be greatly facilitated by reliably established guiding trends that set directions for a smart search for new materials with enhanced performance. Those trends can be derived from a thorough analysis of large arrays of the experimental data, obtained both experimentally and theoretically. In the present paper, the structural, elastic, and electronic properties of 30 spinel compounds AB 2 X 4 (A = Be, Mg, Ca, Sr, Ba; B = Al, Ga, In; X = O, S) were investigated using the CRYSTAL14 program. For the first time the lattice constants, bulk moduli, band gaps and density of states for these 30 spinels were systematically calculated and analyzed. Influence of the cation and anion variation on the above-mentioned properties was highlighted. Several relations between lattice constants, bulk modulus and ionic radii, electronegativities of constituting ions were found. Several linear equations are proposed, which provide a convenient way to predict the lattice constants and bulk moduli of isostructural spinels. © 2019 T2 - Results in Physics T1 - High-throughput first-principles calculations as a powerful guiding tool for materials engineering: Case study of the AB2X4 (A = Be, Mg, Ca, Sr, ba; B = Al, Ga, in; X = O, S) spinel compounds VL - 13 SP - 102180 DO - 10.1016/j.rinp.2019.102180 ER -
@article{ author = "Wang, Y. and Chen, Wenbo and Liu, Feilong and Yang, D. W. and Tian, Ya and Ma, Chong-Geng and Dramićanin, Miroslav and Brik, Mikhail G.", year = "2019", abstract = "Modern methods of theoretical and experimental materials engineering can be greatly facilitated by reliably established guiding trends that set directions for a smart search for new materials with enhanced performance. Those trends can be derived from a thorough analysis of large arrays of the experimental data, obtained both experimentally and theoretically. In the present paper, the structural, elastic, and electronic properties of 30 spinel compounds AB 2 X 4 (A = Be, Mg, Ca, Sr, Ba; B = Al, Ga, In; X = O, S) were investigated using the CRYSTAL14 program. For the first time the lattice constants, bulk moduli, band gaps and density of states for these 30 spinels were systematically calculated and analyzed. Influence of the cation and anion variation on the above-mentioned properties was highlighted. Several relations between lattice constants, bulk modulus and ionic radii, electronegativities of constituting ions were found. Several linear equations are proposed, which provide a convenient way to predict the lattice constants and bulk moduli of isostructural spinels. © 2019", journal = "Results in Physics", title = "High-throughput first-principles calculations as a powerful guiding tool for materials engineering: Case study of the AB2X4 (A = Be, Mg, Ca, Sr, ba; B = Al, Ga, in; X = O, S) spinel compounds", volume = "13", pages = "102180", doi = "10.1016/j.rinp.2019.102180" }
Wang, Y., Chen, W., Liu, F., Yang, D. W., Tian, Y., Ma, C., Dramićanin, M.,& Brik, M. G.. (2019). High-throughput first-principles calculations as a powerful guiding tool for materials engineering: Case study of the AB2X4 (A = Be, Mg, Ca, Sr, ba; B = Al, Ga, in; X = O, S) spinel compounds. in Results in Physics, 13, 102180. https://doi.org/10.1016/j.rinp.2019.102180
Wang Y, Chen W, Liu F, Yang DW, Tian Y, Ma C, Dramićanin M, Brik MG. High-throughput first-principles calculations as a powerful guiding tool for materials engineering: Case study of the AB2X4 (A = Be, Mg, Ca, Sr, ba; B = Al, Ga, in; X = O, S) spinel compounds. in Results in Physics. 2019;13:102180. doi:10.1016/j.rinp.2019.102180 .
Wang, Y., Chen, Wenbo, Liu, Feilong, Yang, D. W., Tian, Ya, Ma, Chong-Geng, Dramićanin, Miroslav, Brik, Mikhail G., "High-throughput first-principles calculations as a powerful guiding tool for materials engineering: Case study of the AB2X4 (A = Be, Mg, Ca, Sr, ba; B = Al, Ga, in; X = O, S) spinel compounds" in Results in Physics, 13 (2019):102180, https://doi.org/10.1016/j.rinp.2019.102180 . .