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

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.