CHINESE JOURNAL OF COMPUTATIONAL PHYSICS ›› 2006, Vol. 23 ›› Issue (3): 343-349.

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Molecular Dynamics Simulation of Cu with a Hole Under Minus Static Pressures

ZHAO Yan-hong1, LI Ying-jun1, YANG Zhi-an2, ZHANG Guang-cai3   

  1. 1. College of Science, China University of Mining and Technology, Beijing 100083, China;
    2. Department of Physics, Jinan University, Jinan 277500, China;
    3. Institute of Applied Physics and Computational Mathematics, Beijing 100088, China
  • Received:2005-01-05 Revised:2005-07-05 Online:2006-05-25 Published:2006-05-25

Abstract: Molecular dynamics simulations are performed for a block copper with an orbicular hole in the center under minus static pressures. The distortions, characteristics of atoms and radial distribution functions are calculated. Under a small minus pressure, an elastic stretch distortion appears and as the pressure exceeds a certain value plastic deformation and local phase transformation are found. Under extreme minus pressure, the material fractures. As the minus pressure increases the material experiences complex procedures: from an uniform elastic stretch to a local fcc~hcp struture transformation, then from a defect generation to a defect accumutation and finally a fracture forms.

Key words: molecular dynamics simulation, hole, damnification, local phase transformation

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