Application of Cluster Variation and Path Probability Methods to the Tetragonal-Cubic Phase Transition in ZrO2

Abstract

Cluster variation method (CVM) and path probability method (PPM) have generally been employed to study replacive phase transitions in alloy systems. Recently, displacive phase transitions have been explored within the realm of replacive phase transition in the CVM theoretical framework by viewing displaced atoms as different atomic species, i.e., by converting a freedom of atomic displacement to a configurational freedom. The same methodology is applied to the PPM calculations in this work, and the kinetics of displacive phase transition from tetragonal to cubic phases in ZrO2 are investigated as well as their equilibrium states.

5 pages, 4 figures

References in corpus (3)

• Free energy and molecular dynamics calculations for the cubic-tetragonal phase transition in zirconia
• Atomistic Relaxation Process in a Ni3Al Ordered Phase Using Path Probability Method with Vacancy Mechanisms
• Conversion of magnetic freedoms into atomic configurational freedoms within the Cluster Variation Method