Interfacial free energy at the liquid-solid phase boundary calculated by the method of capillary fluctuations

Abstract

The interfacial free energy at the liquid-solid phase boundary was calculated for some close packed metals (Au, Cu, Al) and silicon. For calculations, the method of capillary fluctuations at temperatures close to the melting point of the studied materials was used. The formation of the two-phase system at the atomic level was carried out using the method of molecular dynamicssimulations by means of the LAMMS classical molecular dynamics package. The interfacial stiffness for materials with different crystallographic orientation of the phase boundary was determined from the analysis of the fluctuation spectrum, which in turn was obtained by Fourier transformation of the oscillations of the interphase boundary. It was shown that the value of the free energy increases in the series Al→Au→Cu→Si