A Molecular Dynamics Study of Thermodynamic and Kinetic Properties of Solid-Liquid Interface for Bcc Iron

作者：Watanabe Yusuke^*; Shibuta Yasushi; Suzuki Toshio

来源：ISIJ International, 2010, 50(8): 1158-1164.

DOI：10.2355/isijinternational.50.1158

• molecular dynamics simulation
• solidification
• solid-liquid interface
• interfacial energy
• kinetic coefficient

Molecular dynamics simulations have been performed to give an estimate on the solid-liquid interfacial properties of bcc iron, namely the kinetic coefficients and solid-liquid interfacial energy. The kinetic coefficients for different orientations were estimated from the propagation velocity of planar solid-liquid interfaces. The anisotropy of kinetic coefficients, mu, was confirmed to be mu((100))>mu((110)), which is similar to the literatures using other interatomic potentials. Moreover, growing and shrinking behavior of the freestanding spherical crystal and semi-spherical crystal on the substrate in the undercooled liquid was examined. There is a critical temperature dividing shrink or growth of both the freestanding spherical crystal and semi-spherical crystal on the substrate. The solid-liquid interfacial energy was then estimated from Gibbs-Thomson relation in the critical temperature as a function of the inverse of crystal radius.

• 出版日期2010