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

TL;DR

This paper introduces RAMPAGE, a rapid and cost-effective method to generate accurate embedded-atom potentials for metal alloys, enhancing the precision of molecular dynamics simulations in alloy design.

Contribution

The paper presents RAMPAGE, a novel method for quickly creating reliable alloy potentials from existing elemental potentials, improving simulation accuracy.

Findings

RAMPAGE potentials accurately reproduce bulk properties and forces.

RAMPAGE can outperform existing alloy potentials in some cases.

The method is computationally economical and versatile.

Abstract

A critical limitation to the wide-scale use of classical molecular dynamics for alloy design is the limited availability of suitable interatomic potentials. Here, we introduce the Rapid Alloy Method for Producing Accurate General Empirical Potentials or RAMPAGE, a computationally economical procedure to generate binary embedded-atom model potentials from already-existing single-element potentials that can be further combined into multi-component alloy potentials. We present the quality of RAMPAGE calibrated Finnis-Sinclair type EAM potentials using binary Ag-Al and ternary Ag-Au-Cu as case studies. We demonstrate that RAMPAGE potentials can reproduce bulk properties and forces with greater accuracy than that of other alloy potentials. In some simulations, it is observed the quality of the optimized cross interactions can exceed that of the original off-the-shelf elemental potential inputs.