Highly optimized embedded-atom-method potentials for fourteen fcc metals

TitleHighly optimized embedded-atom-method potentials for fourteen fcc metals
Publication TypeJournal Article
Year of Publication2011
AuthorsSheng HW, Kramer MJ, Cadien A, Fujita T, Chen MW
Journal TitlePhysical Review B
Volume83
Pages134118
Date Published04
Type of ArticleArticle
ISBN Number1098-0121
Accession NumberWOS:000294407600001
Keywords300 degrees k, ab-initio, augmented-wave method, CALCULATIONS, force-matching method, LATTICE-DYNAMICS, molecular-dynamics, stacking-fault energies, surface free-energies, THERMAL-EXPANSION, thermophysical property measurements
Abstract

Highly optimized embedded-atom-method (EAM) potentials have been developed for 14 face-centered-cubic (fcc) elements across the periodic table. The potentials were developed by fitting the potential-energy surface (PES) of each element derived from high-precision first-principles calculations. The as-derived potential-energy surfaces were shifted and scaled to match experimental reference data. In constructing the PES, a variety of properties of the elements were considered, including lattice dynamics, mechanical properties, thermal behavior, energetics of competing crystal structures, defects, deformation paths, liquid structures, and so forth. For each element, the constructed EAM potentials were tested against the experiment data pertaining to thermal expansion, melting, and liquid dynamics via molecular dynamics computer simulation. The as-developed potentials demonstrate high fidelity and robustness. Owing to their improved accuracy and wide applicability, the potentials are suitable for high-quality atomistic computer simulation of practical applications.

DOI10.1103/PhysRevB.83.134118
Alternate JournalPhys. Rev. B