Simulation of crack propagation in alumina with ab-initio based polarizable force field

TL;DR

This paper develops a new polarizable force field for alpha-Al2O3 based on ab-initio data, enabling accurate simulation of crack propagation in alumina crystals.

Contribution

The paper introduces a novel interatomic potential incorporating polarizability, validated against ab-initio data, for simulating crack behavior in alumina.

Findings

Accurately reproduces forces, energies, and stresses in alumina configurations.

Successfully applied to simulate crack propagation in alumina crystals.

Demonstrates the potential's validity through detailed validation procedures.

Abstract

We present an effective atomic interaction potential for crystalline alpha-Al2O3 generated by the program potfit. The Wolf direct, pairwise summation method with spherical truncation is used for electrostatic interactions. The polarizability of oxygen atoms is included by use of the Tangney-Scandolo interatomic force field approach. The potential is optimized to reproduce the forces, energies and stresses in relaxed and strained configurations as well as {0001}, {10-10} and {11-20} surfaces of Al2O3. Details of the force field generation are given, and its validation is demonstrated. We apply the developed potential to investigate crack propagation in alpha-Al2O3 single crystals.