Atomic simulation of the dislocation core structure and Peierls stress in alkali halide

摘要: Abstract Dislocation core behaviour was studied by determining the equilibrium arrangement of ions surrounding an a/2〈110〉 {110} edge dislocation in potassium chloride. A computer simulation method used to solve equations motion interacting through a Coulombic potential, with Born-Mayer repulsive contribution, between nearest neighbours. Two flexible boundary schemes were employed and their application importance results are described. The observed difference Volterra description ion positions calculated position constitutes field. This field examined detail but its most important feature is lattice expansion about 0-5 b2 per unit length. Shear stresses also applied models using conditions indicating Peierls stress range 12-7 32-4 MPa which reasonable agreement experiment. case moving quite sensitive...