J. Phys. Colloques 51, C1-115-C1-119 (1990)
DOI: 10.1051/jphyscol:1990116
MOLECULAR DYNAMICS APPROACH OF THE [001] TWIST GRAIN BOUNDARIES ENERGY IN Cu
E.G. DONI et G.L. BLERISDepartment of Physics, Aristotle University of Thessaloniki, GR-540 06 Thessaloniki, Greece
Abstract
Using the Molecular Dynamics technique the energy E vs the misorientation θ has been calculated for the CSL [001] 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=E0θ(A-lnθ), 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 (0,450).