Fundamental-measure density functional theory study of the crystal-melt interface of the hard sphere system

Vadim B. Warshavsky and Xueyu Song
Phys. Rev. E 73, 031110 – Published 15 March 2006

Abstract

Two versions of the fundamental measure density functionals together with a new interfacial density profile parametrization were used to study the hard-sphere crystal-melt interface in the framework of the fundamental measure density functional theory. The equilibrium interfacial density profiles and interfacial free energies were found as a result of minimization of grand canonical potential of system with respect to parameters of density profile. We found that the average interfacial free energy is about 0.78, which is in reasonable agreement with simulation results.

  • Figure
  • Received 16 December 2005

DOI:https://doi.org/10.1103/PhysRevE.73.031110

©2006 American Physical Society

Authors & Affiliations

Vadim B. Warshavsky and Xueyu Song

  • Ames Laboratory and Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA

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Issue

Vol. 73, Iss. 3 — March 2006

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