Open AccessStructural and elastic properties of WSe2: first-principles calculations
Author(s) -
Jihong Li,
Liping Jia,
Xingrong Zheng,
Changning Peng,
Xijing Fu
Publication year - 2020
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1634/1/012145
Subject(s) - compressibility , elasticity (physics) , materials science , thermodynamics , density functional theory , brittleness , condensed matter physics , computational chemistry , composite material , physics , chemistry
By using the first principle’ density functional theory, we calculated the structural and elastic properties of WSe 2 crystals under different pressures. The results show that the compressibility of WSe 2 in the c -direction is much greater than that in the a -direction. The results of the elastic constants reveal that WSe 2 is mechanically stable under pressure 0 GPa to 50 GPa. The calculation results of elasticity-relevant properties show that the WSe 2 crystal is a brittle material and is solid with interatomic forces.