Modelling of a displacive transformation in two-dimensional system within a single-site approximation of continuous displacement cluster variation method

Abstract

It is attempted to model a displacive phase transformation by Continuous Displacement Cluster Variation Method. The main focus of the present study is placed on distorted to non-distorted phase transformation in the two-dimensional square lattice. The entropy is formulated within the single-site approximation (point approximation), while the pair-wise atomic interaction energies are combined to stabilize a distorted phase at low temperatures. The distorted to non-distorted phase transformation in the present study is of the second order, and the calculated distribution of atoms suggests that the transformation is of the displacive type in the classification.

Keywords:

• word
• cluster variation method
• continuous displacement cluster variation method
• martensitic transformation
• displacive transformation
• zirconia