First-principles calculation and molecular dynamics simulation of fracture behavior of VN layers under uniaxial tension

被引:23
作者
Fu, Tao [1 ]
Peng, Xianghe [1 ,2 ]
Zhao, Yinbo [1 ]
Feng, Chao [1 ]
Tang, Shan [1 ]
Hu, Ning [1 ]
Wang, Zhongchang [3 ]
机构
[1] Chongqing Univ, Coll Aerosp Engn, Chongqing 400044, Peoples R China
[2] Chongqing Univ, State Key Lab Coal Mine Disaster Dynam & Control, Chongqing 400044, Peoples R China
[3] Tohoku Univ, Adv Inst Mat Res, Aoba Ku, Sendai, Miyagi 9808577, Japan
基金
中国国家自然科学基金;
关键词
MEAM potential; VN thin film; Deformation and fracture; First-principles calculation; MD simulation; EMBEDDED-ATOM-METHOD; ELASTIC PROPERTIES; NITRIDES; POTENTIALS; TI; ADHESION; CARBIDES; STRESS; MODEL;
D O I
10.1016/j.physe.2015.01.046
中图分类号
TB3 [工程材料学];
学科分类号
0805 ; 080502 ;
摘要
We develop the second nearest-neighbor modified embedded atom method (2NN MEAM) potential for vanadium nitride (VN) in terms of the individual vanadium and nitrogen. The potential parameters are determined by fitting the cohesive energy, lattice parameter, and elastic constants of the VN with the NaCl-type structure, which are obtained by first-principles calculations. We find that the developed potentials can be used to describe the fundamental physical properties of the V-N system with other lattice structures. The calculated tensile stress-strain curves of the VN layers by first principles agree with those obtained by molecular dynamic simulations, validating the use of the developed potential. The bond breaking and its growth and coalescence are found to play an important role in the formation of fracture. We also find that temperature influences markedly the breaking of bonds, which can be attributed to the deviation of atoms from their equilibrium positions due to the thermal activated vibration, or to the superposition of the thermal energy to the deformation energy. Moreover, no dislocations and slips are found throughout the deformation process. (C) 2015 Elsevier B.V. All rights reserved.
引用
收藏
页码:224 / 231
页数:8
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