Berlin 2012 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 19: Computational Materials Modelling IV - Finite Temperature
MM 19.1: Vortrag
Dienstag, 27. März 2012, 10:15–10:30, TC 006
Interfacial free energy calculations via direct thermodynamic integration across phase boundaries — •Paul Erhart1,2 and Babak Sadigh2 — 1Applied Physics, Chalmers University of Technology, Gothenburg, Sweden — 2Lawrence Livermore National Laboratory, Livermore, California, USA
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.