|About this Abstract
||Materials Science & Technology 2020
||High Entropy Materials: Concentrated Solid Solution, Intermetallics, Ceramics, Functional Materials and Beyond
||Rapid Production of Accurate Multicomponent Embedded-Atom Method Potentials for Metal Alloys
||Elan J. Weiss, Cosmin Safta, Habib N Najm, David C Riegner, Logan Ward, Wolfgang Windl
|On-Site Speaker (Planned)
||Elan J. Weiss
A critical limitation to the wide-scale use of classical molecular dynamics remains the limited availability of suitable interatomic potentials. This becomes more severe if one considers the limited pool of ternary and higher order potentials. We introduce the “Rapid Alloy Method for Producing Accurate General Empirical Potentials” (RAMPAGE), a computationally economical procedure to generate binary potentials from already-existing elemental EAM potentials. By using published potentials, the cross-interaction terms can be fitted efficiently with small training sets generated via DFT. Importantly for concentrated solid solutions, RAMPAGE potentials can be combined into multi-component potentials with no additional fitting. We demonstrate the surprising accuracy of RAMPAGE potentials in modeling key properties of alloys in comparison to potentials created using larger training sets. Using Bayesian statistics, we benchmark the quality of RAMAPAGE potentials with respect to static equilibrium properties as well as properties of equilibrium liquids, solid solutions, and metallic glasses.