MEAM potentials for Al, Si, Mg, Cu, and Fe alloys

TL;DR

This paper develops and validates new MEAM potentials for Al, Si, Mg, Cu, and Fe alloys, improving accuracy in modeling alloy properties and defect energies for materials simulations.

Contribution

The paper introduces a set of MEAM potentials for Al, Si, Mg, Cu, and Fe alloys, with improved parameters based on ab-initio data for better predictive accuracy.

Findings

Enhanced agreement with ab-initio GSFE curves.

Accurate reproduction of defect formation energies and elastic properties.

Validated thermal expansion matching experimental data.

Abstract

A set of Modified Embedded Atom Method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab-initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab-initio calculations, with adjustment to reproduce the ab-initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab-initio simulations and experiments. Single elements in their ground state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal Atomistic Simulation Environment (ASE), are distributed to facilitate reproducibility of the results.