Nonempirical Simulations of Sigma3 Tungsten Grain Boundary with Boron Atoms Academic Article uri icon


  • We perform the atomistic simulations of the properties of the Sigma3 grain boundary in W and demonstrate the influence of boron additive on the resistance of the grain boundary with respect to different shifts. The interatomic potentials used in these simulations are obtained from ab initio total energy calculations. These calculations are carried out in the framework of density functional theory in the coherent potential approximation. The recursion procedure to extract A-B type interatomic potentials is suggested.

publication date

  • October 1, 1999