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

Tao Fu, Xianghe Peng, Yinbo Zhao, Chao Feng, Shan Tang, Ning Hu, Zhongchang Wang

研究成果: Article査読

23 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)224-231
ページ数8
ジャーナルPhysica E: Low-Dimensional Systems and Nanostructures
69
DOI
出版ステータスPublished - 2015 5
外部発表はい

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • 原子分子物理学および光学
  • 凝縮系物理学

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