2022/08/03 by Elan Weiss, Logan Ward, Weiss, Elan J. +11
Engineering · Materials Science · #Advanced Materials Characterization Techniques #FOS: Physical sciences #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci) #Microstructure and mechanical properties
paper · pdf · doi:10.48550/arxiv.2208.02223
openalex publication_date 2022/08/03 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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.