Sintering of Alumina Nanoparticles: Comparison of Interatomic Potentials, Molecular Dynamics Simulations, and Data Analysis

TL;DR

This study benchmarks four empirical interatomic potentials for alumina nanoparticle sintering, using molecular dynamics simulations and data analysis to evaluate their accuracy and provide recommendations for future simulations.

Contribution

It systematically compares different potentials and develops analysis methods, offering insights into their performance and guidance for alumina sintering modeling.

Findings

Different potentials show varying accuracy in predicting sintering behaviour.

The developed data analysis approaches effectively characterize sintering processes.

Recommendations are provided for selecting suitable potentials in alumina simulations.

Abstract

Sintering of alumina nanoparticles is of interest both from the view of fundamental research as well as for industrial applications. Atomistic simulations are tailor-made for understanding and predicting the time- and temperature-dependent sintering behaviour. However, the quality and predictability of such analysis is strongly dependent on the performance of the underlying interatomic potentials. In this work, we investigate and benchmark four empirical interatomic potentials and discuss the resulting properties and drawbacks based on experimental and density functional theory data from the literature. The potentials, which have different origins and formulations, are then used in molecular dynamics simulations to perform a systematic study of the sintering process. To analyse the results, we develop a number of tailored data analysis approaches that are able to characterise and quantify the sintering process. Subsequently, the disparities in the sintering behaviour predicted by the potentials are critically discussed. Finally, we conclude by providing explanations for the differences in performance of the potentials, together with recommendations for molecular dynamics sintering simulations of alumina.