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

Article

关键词: THERMOPHYSICAL PROPERTY MEASUREMENTS;    STACKING-FAULT ENERGIES;    AB-INITIO CALCULATIONS;    SURFACE FREE-ENERGIES;    AUGMENTED-WAVE METHOD;    FORCE-MATCHING METHOD;    300 DEGREES K;    LATTICE-DYNAMICS;    MOLECULAR-DYNAMICS;    THERMAL-EXPANSION;   

DOI  :  10.1103/PhysRevB.83.134118

来源: SCIE

【 摘 要 】

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.

【 授权许可】

Free