Sliding and decohesion of Σ 3 ⟨111⟩ Σ grain boundary in tungsten: Monte Carlo simulations with many-body ab initio potentials Academic Article uri icon


  • We perform atomistic simulations of the properties of the Sigma (3)< 111 > grain boundary (GB) in W and demonstrate the influence of many-body interactions on the resistance of the grain boundary with respect to sliding and decohesion shifts. The distribution of the elastic field in the vicinity of the GB is considered. The interatomic potentials used in these simulations are obtained from ab initio total energy calculations using a recursion procedure to extract interatomic potentials. (C) 2001 American Institute of Physics.

publication date

  • June 1, 2001