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

摘要: Abstract This work aims to comprehensively study the anisotropy of hexagonal close-packed (HCP)-liquid interface free energy using molecular dynamics (MD) simulations based on modified-embedded atom method (MEAM). As a case study, all are performed for Magnesium (Mg). The solid–liquid coexisting approach is used accurately calculate melting point and properties. Then, capillary fluctuation (CFM) determine HCP-liquid ( γ ) parameters. In CFM, continuous order parameter employed locate location, HCP symmetry-adapted spherical harmonics expand in terms its parameters e 20 , 40 60 66 ). Eight slip twinning planes (basal, two prismatic, pyramidal, three planes) considered as planes. An average 122.2 (mJ/m 2 ), non-zero parameters, approximately zero Mg predicted. Using these findings, first preferred dendrite growth direction solidification predicted [ 11 ¯ 0 ] which agreement with experiments. Also, second 33 6 .