Modelling of a displacive transformation in two-dimensional system within four-body approximation of Continuous Displacement Cluster Variation Method

Abstract

Following our previous study on distorted to non-distorted displacive phase transformation in the two-dimensional square lattice based on the continuous displacement cluster variation method (CDCVM) within the Bragg–Williams (BW) approximation, we performed a higher order approximation, four-body approximation, in the entropy term and compared the results obtained by the two approximations. The transformation temperature decreases with the higher order approximation, which shares the common feature with conventional CVM studies on replacive transformations. The present study predicts the first-order transformation, which is markedly different from the previous study based on the BW approximation. Furthermore, by employing the four-body approximation, we are able to reproduce the o-type distribution of displaced atoms around a Bravais lattice point by changing the atomic interaction energy, which was by no means possible by the BW approximation.