Interfacial free energy calculations via direct thermodynamic integration across phase boundaries

Details Interfacial free energy calculations via direct thermodynamic integration across phase boundaries Interfacial free energy calculations via direct thermodynamic integration across phase boundaries

2011-11-08

arxiv.org/abs/1111.1880v1

Physics

Condensed Matter

Materials Science

5 pages, 3 figures

Scientific paper

We present a general technique for constraining macroscopic fluctuations in thermodynamic variables well-suited for Monte Carlo simulations of multiphase equilibria. In particular for multicomponent systems this amounts to an extension of the semi-grand canonical ensemble (SGC), the so-called variance-constrained (VC) SGC ensemble. It allows for Monte Carlo simulations of multiphase equilibria and thermodynamic integration across phase boundaries, from which equilibrium free energies of multiphase systems can be obtained. We apply this method to calculate alpha/alpha' interface free energies in Fe-Cr alloys as a function of orientation and temperature.

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