Development of a physically-informed neural network interatomic potential for tantalum

TL;DR

This paper develops a physically-informed neural network interatomic potential for tantalum, achieving high accuracy in predicting various physical properties and enabling large-scale simulations with near first-principles precision.

Contribution

The study introduces a general-purpose PINN potential for BCC metals, specifically demonstrating its effectiveness for tantalum, combining physics-based models with neural networks for improved transferability.

Findings

Reproduces reference energies within 2.8 meV/atom

Accurately predicts lattice dynamics, defect energies, and melting temperature

Enables large-scale, high-accuracy simulations of tantalum

Abstract

Large-scale atomistic simulations of materials heavily rely on interatomic potentials, which predict the system energy and atomic forces. One of the recent developments in the field is constructing interatomic potentials by machine-learning (ML) methods. ML potentials predict the energy and forces by numerical interpolation using a large reference database generated by quantum-mechanical calculations. While high accuracy of interpolation can be achieved, extrapolation to unknown atomic environments is unpredictable. The recently proposed physically-informed neural network (PINN) model significantly improves the transferability by combining a neural network regression with a physics-based bond-order interatomic potential. Here, we demonstrate that general-purpose PINN potentials can be developed for body-centered cubic (BCC) metals. The proposed PINN potential for tantalum reproduces the reference energies within 2.8 meV/atom. It accurately predicts a broad spectrum of physical properties of Ta, including (but not limited to) lattice dynamics, thermal expansion, energies of point and extended defects, the dislocation core structure and the Peierls barrier, the melting temperature, the structure of liquid Ta, and the liquid surface tension. The potential enables large-scale simulations of physical and mechanical behavior of Ta with nearly first-principles accuracy while being orders of magnitude faster. This approach can be readily extended to other BCC metals.