A physical description for the monoclinic phase of zirconia based on the Tersoff potential

TL;DR

This paper introduces a new Tersoff-based empirical potential for zirconia that accurately models its monoclinic phase and other morphologies, enabling faster and more reliable large-scale simulations.

Contribution

A novel bond order Tersoff potential for zirconia that captures complex monoclinic structures and improves simulation efficiency over existing models.

Findings

Successfully models monoclinic zirconia phase

Provides accurate static and dynamic property predictions

At least ten times faster than core-shell models

Abstract

Zirconia is well-known for plenty of important morphologys with Zr coordination varying from sixfold in the octagonal phase to eightfold in the cubic or tetragonal phase. The development of empirical potentials to describe these zirconia morphologys is an important issue but a long-standing challenge, which becomes a bottleneck for the theoretical investigation of large zirconia structures. In contrast to the standard core-shell model, we develop a new potential for zirconia through the combination of long-range Coulomb interaction and bond order Tersoff model. The bond order characteristic of the Tersoff potential enables it to be well suited for the description of these zirconia morphologys with different coordination numbers. In particular, the complex monoclinic phase with two inequivalent oxygens, that is difficult to be described by most existing empirical potentials, can be well captured by this newly developed potential. It is shown that this potential can provide reasonable predictions for most static and dynamic properties of various zirconia morphologys. Besides its clear physical essence, this potential is at least one order faster than core-shell based potentials in the molecule dynamics simulation, as it discards the concept of the ultralight shell that demands for an extremely small time step. We also provide potential scripts for the widely used packages GULP and LAMMPS.