Rapid Production of Accurate Embedded-Atom Method Potentials for Metal Alloys

TL;DR

This paper introduces a straightforward method to rapidly generate accurate interatomic potentials for metal alloys by combining existing single-element potentials, enabling efficient alloy design with comparable accuracy to traditional fitting methods.

Contribution

The paper presents a novel, simple procedure for creating binary alloy potentials from pre-existing single-element potentials, reducing computational costs and applicable to various phases.

Findings

Method achieves accuracy comparable to fully fitted potentials.

Applicable to both crystalline and amorphous phases.

Reduces computational expense in alloy potential generation.

Abstract

The most critical limitation to the wide-scale use of classical molecular dynamics for alloy design is the availability of suitable interatomic potentials. In this work, we demonstrate a simple procedure to generate a library of accurate binary potentials using already-existing single-element potentials that can be easily combined to form multi-component alloy potentials. For the Al-Ni, Cu-Au, and Cu-Al-Zr systems, we show that this method produces results comparable in accuracy to alloy potentials where all parts have been fitted simultaneously, without the additional computational expense. Furthermore, we demonstrate applicability to both crystalline and amorphous phases.