Embedded atom method potentials for Al-Pd-Mn phases

TL;DR

This paper develops a new embedded atom method potential for Al-Pd-Mn Xi-phases using force-matching, accurately modeling their structure, energy, and dynamics up to 1200 K, aligning well with ab-initio results.

Contribution

It introduces a novel EAM potential with oscillations on two length scales, improving stability and accuracy for Al-Pd-Mn Xi-phases.

Findings

Potential stabilizes Xi-phase structures

High accuracy in energy calculations

Good agreement with ab-initio results up to 1200 K

Abstract

A novel embedded atom method (EAM) potential for the Xi-phases of Al-Pd-Mn has been determined with the force-matching method. Different combinations of analytic functions were tested for the pair and transfer part. The best results are obtained, if one allows for oscillations on two different length scales. These potentials stabilize structure models of the Xi-phases and describe their energy with high accuracy. Simulations at temperatures up to 1200 K show very good agreement with ab-initio results with respect to stability and dynamics of the system.