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Molecular Dynamics (MD); Phase Field Crystal

mohsenzaeem's picture

Quantitative modeling of the equilibration of two-phase solid-liquid Fe by atomistic simulations on diffusive time scales

Molecular dynamics (MD) simulations based on the modified-embedded atom method (MEAM) and a phase-field crystal (PFC) model are utilized to quantitatively investigate the solid-liquid properties of Fe. A set of second nearest-neighbor MEAM parameters for high-temperature applications are developed for Fe, and the solid-liquid coexisting approach is utilized in MD simulations to accurately calculate the melting point, expansion in melting, latent heat, and solid-liquid interface free energy, and surface anisotropy.

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