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Anisotropy and Roughness of the Solid-Liquid Interface of BCC Fe

Anisotropy and Roughness of the Solid-Liquid Interface of BCC Fe

Yongli Sun, Yongquan Wu, Xiuming Lu, Rong Li, Junjiang Xiao

J Mol Model. 2015 Feb;21(2):32.

PMID: 25636268

Abstract:

Melting point T m and kinetic coefficient μ (a proportional constant between the interfacial velocity ν and undercooling ΔT), along with the structural roughness of the solid-liquid interface for body centered cubic (BCC) Fe were calculated by molecular dynamics (MD) simulation. All simulations applied the Sutton-Chen potential, and adopted average bond orientational order (ABOO) parameters together with Voronoi polyhedron method to characterize atomic structure and calculate atomic volume. Anisotropy of T m was found through about 20~40 K decreasing from [100] to [110] and continuously to [111]. Anisotropy of μ with three low index orientations was found as: μ s,[100] > > μ s,[110] > μ s,[111] for solidifying process and μ m,[100] > > μ m,[111] > μ m,[110] for melting process. Slight asymmetry between melting and solidifying was discovered from that the ratios of μ m/μ s are all slightly larger than 1. To explain these, interfacial roughness R int and area ratio S/S 0 (ratio of realistic interfacial area S and the ideal flat cross-sectional area S 0) were defined to verify the anisotropy of interfacial roughness under different supercoolings/superheatings. The results indicated interfacial roughness anisotropies were approximately [100] > [111] > [110]; the interface in melting process is rougher than that in solidifying process; asymmetry of interfacial roughness was larger when temperature deviation ΔT was larger. Anisotropy and asymmetry of interfacial roughness fitted the case of kinetic coefficient μ very well, which could give some explanations to the anisotropies of T m and μ.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP1395048493	M-110		1395048-49-3	Price

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