31 research outputs found
Rapid Production of Accurate Embedded-Atom Method Potentials for Metal Alloys
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