Method for Computing Short-Range Forces between Solid-Liquid Interfaces Driving Grain Boundary Premelting

Abstract

We present a molecular dynamics based method for computing accurately short-range structural forces resulting from the overlap of spatially diffuse solid-liquid interfaces at wetted grain boundaries close to the melting point. The method is based on monitoring the fluctuations of the liquid layer width at different temperatures to extract the excess interfacial free-energy as a function of this width. The method is illustrated for a high energy Sigma 9 twist boundary in pure Ni. The short-range repulsion driving premelting is found to be dominant in comparison to long-range dispersion and entropic forces and consistent with previous experimental findings that nanometer-scale layer widths may only be observed very close to the melting point.

5 pages, four figures

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• Structural short-range forces between solid-melt interfaces
• Multi-phase-field analysis of short-range forces between diffuse interfaces
• Template induced precursor formation in heterogeneous nucleation -- Controlling polymorph selection and nucleation efficiency
• Interplay of structural and dynamical heterogeneity in the nucleation mechanism in Ni
• The influence of short range forces on melting along grain boundaries
• Grain Boundary Premelting of Monolayer Ices in 2D Nano-channels
• From wetting to melting along grain boundaries using phase field and sharp interface methods