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Structural, elastic, and electronic properties of MgB 2 C 2 under pressure from first‐principles calculations
Author(s) -
Liu Lili,
Wang Miao,
Hu Lei,
Wen Yufeng,
Jiang Youchang
Publication year - 2021
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26442
Subject(s) - anisotropy , ternary operation , ductility (earth science) , condensed matter physics , materials science , electronic structure , plane (geometry) , ambient pressure , degree (music) , crystallography , thermodynamics , chemistry , physics , composite material , optics , geometry , creep , mathematics , computer science , acoustics , programming language
First‐principles calculations using the projected augmented plane wave method have been performed to investigate the structural, elastic, and electronic properties of MgB 2 C 2 under different pressures. The results indicate that the ternary compound MgB 2 C 2 remains mechanically stable under pressure ranging from 0 to 50 GPa. Elastic analysis is performed, and it is found that MgB 2 C 2 always shows obvious intrinsic brittleness under pressure, although there is an increasing trend of ductility, both from B H / G H and ν H , with increasing pressure. (100), (010), and ( 1 1 ¯ 0 ) planes show strong anisotropy, and the degree of anisotropy decreases with increasing pressure; in the meantime, it is interesting to find that the degree of anisotropy is reduced in the following order of planes1 1 ¯ 0 → 100 → 010 under the same pressure.