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Molecular Dynamics; Mg; Solid-liquid interfaces

mohsenzaeem's picture

The anisotropy of hexagonal close-packed and liquid interface free energy using molecular dynamics simulations based on modified embedded-atom method

This work aims to comprehensively study the anisotropy of the hexagonal close-packed (HCP)-liquid interface free energy using molecular dynamics (MD) simulations based on the modified-embedded atom method (MEAM). As a case study, all the simulations are performed for Magnesium (Mg). The solid-liquid coexisting approach is used to accurately calculate the melting point and melting properties. Then, the capillary fluctuation method (CFM) is used to determine the HCP-liquid interface free energy and anisotropy parameters.

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