Taking materials dynamics to new extremes using machine learning interatomic potentials

Abstract

This article is licensed under a Creative Commons Attribution 4.0 International License (https://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, sharing, adaptation, distribution and reproduction in any medium or format, for any purpose, even commercially, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. Abstract Understanding materials dynamics under extreme conditions of pressure, temperature, and strain rate is a scientific quest that spans nearly a century. Atomic simulations have had a considerable impact on this endeavor because of their ability to uncover materials' microstructure evolution and properties at the scale of the relevant physical phenomena. However, this is still a challenge for most materials as it requires modeling large atomic systems (up to millions of particles) with improved accuracy. In many cases, the availability of sufficiently accurate but efficient interatomic potentials has become a serious bottleneck for performing these simulations as traditional potentials fail to represent the multitude of bonding. A new class of potentials has emerged recently, based on a different paradigm from the traditional approach. The new potentials are constructed by machine-learning with a high degree of fidelity from quantum-mechanical calculations. In this review, a brief introduction to the central ideas underlying machine learning interatomic potentials is given. In particular, the coupling of machine learning models with domain knowledge to improve accuracy, computational efficiency, and interpretability is highlighted. Subsequently, we demonstrate the effectiveness of the domain knowledge-based approach in certain select problems related to the kinetic response of warm dense materials. It is hoped that this review will inspire further advances in the understanding of matter under extreme conditions.