Interatomic potential for the calculation of barrier distributions in amorphous oxides

TL;DR

This paper introduces a new computational method using two-body potentials to accurately calculate energy barrier distributions in amorphous oxides, aiding in understanding and optimizing their properties for various applications.

Contribution

The study develops a computationally efficient potential model that reproduces structural properties and enables direct comparison of barrier distributions with experimental data.

Findings

Energy barrier distributions for amorphous tantala and doped oxides are successfully calculated.

The potentials accurately reproduce structural properties of amorphous oxides.

Results can be used to predict physical quantities like internal friction.

Abstract

Amorphous oxides are important for implants, optics, and gate insulators. Understanding the effects of oxide doping is crucial to optimize performance. Here we report energy barrier distributions for amorphous tantala and doped oxides using a new set of computationally efficient, two-body potentials that reproduce the structural properties of the samples. The distributions can be directly compared to experiment and used to calculate physical quantities such as internal friction.