MOLECULAR DYNAMICS APPROACH OF THE [001] TWIST GRAIN BOUNDARIES ENERGY IN Cu

Using the Molecular Dynamics technique the energy E vs the misorientation 9 has been calculated for the CSL [OOl] twist grain boundaries in Cu. Two potentials have been used; the Morse potential and a spline potential constructed by Englert and Tompa for Cu. In each case the low and high angle grain boundary regions have been clearly distinguished by using the relation E= Eo9(A-he), valid for low angle grain boundaries. To this relation a polynomial has been added, in order to describe the energy vs misorientation dependence in the range (0,454.