Many-Body Ab Initio Potentials in Simulations of Grain Boundary Sliding and Decohesion in Metals Academic Article uri icon


  • A direct scheme for theoretical study of sliding and decohesion properties of the grain boundaries (GB) in metals is presented here. This approach combines ab initio calculations and Monte Carlo (MC) simulations with non-empirical many-body (MB) potentials. The authors studied the propagation of the elastic field in tine vicinity of the GB and show how the sliding or decohesion shifts influence the penetration of the elastic field inside the grain.

publication date

  • August 30, 2002