Mechanical stabilities and nonlinear properties of monolayer Gallium sulfide under tension

被引:10
|
作者
Yang, Chuanghua [1 ]
Lu, Pengfei [2 ]
Huang, Wendeng [1 ]
Chen, Jun [3 ]
机构
[1] Shaanxi Univ Technol SNUT, Sch Phys & Telecommun Engn, Hanzhong 723001, Shaanxi, Peoples R China
[2] BUPT, State Key Lab Informat Photon & Opt Commun, Beijing 100876, Peoples R China
[3] Beijing Appl Phys & Computat Math, Beijing 100088, Peoples R China
基金
中国国家自然科学基金;
关键词
Monolayer GaS; Nonlinear elastic response; Ultimate stress; Ultimate strain; First-principles; GAS; NANOSHEETS; GROWTH; GRAPHENE; PROGRESS; LAYERS;
D O I
10.1016/j.spmi.2014.10.019
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
The mechanical stabilities and nonlinear properties of monolayer Gallium sulfide (GaS) under tension are investigated using density functional theory (DFT). The ultimate stresses and ultimate strains, and the structure evolutions of monolayer GaS under armchair, zigzag, and equiaxial tensions are predicted. A thermodynamically rigorous continuum description of nonlinear elastic response is given by expanding the elastic strain energy density in a Taylor series in Lagrangian strain truncated after the fifth order term. Fourteen nonzero independent elastic constants are determined by least-square fit to the OFT calculations. Pressure dependent elastic constants (C-ij(P)) and pressure derivatives of C-ij(P) (C-ij') are also calculated. Calculated values of ultimate stresses and strains, and the in-plain Young's modulus are all positive. It proves that monolayer GaS is mechanically stable. (C) 2014 Elsevier Ltd. All rights reserved.
引用
收藏
页码:80 / 90
页数:11
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