Calculation of phase diagrams and simulation of segregation using Monte Carlo with lattice relaxation

In order to model solids with strong internal elastic deformations a combination of Monte Carlo (MC) and lattice relaxation was developed. Using this method the phase diagrams corresponding to EAM potentials for Fe–Ni and Fe–Cu were determined and segregation to an edge dislocation and a grain boundary were simulated. In the case of the dislocation the resulting critical shear stress was calculated.