Understanding the kinetic anisotropy of the soft-sphere bcc crystal-melt interfaces

摘要

By employing the non-equilibrium molecular dynamics (MD) simulations and the time-dependent Ginzburg-Landau (TDGL) theory for the solidification kinetics, we predict the kinetic coefficients for the bcc(100), (110), and (111) CMIs of the soft-spheres, which are modeled with the inverse-power repulsive potential, and compare with the previous reported data of the bcc Fe system. We confirm a universal-like behavior of the spatial integrations of the (density wave amplitudes) Ginzburg-Landau order parameter square-gradient for the bcc CMI systems. The TDGL predictions of the kinetic anisotropies for bcc soft-sphere and bcc Fe CMI systems are identical; both agree well with the MD measurement for the soft-sphere system but differ strongly with the MD measurement for the Fe system. This finding implies that the current TDGL theory reflects a preference of presenting the generic anisotropy relationship due to the interfacial particle packings but lacks the contribution parameter which addresses the specificities in the kinetic anisotropies owing to the particle-particle interactions. A hypothesis that the density relaxation times for the interface melt phases to be anisotropic and material-dependent is then proposed.

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