Scalable parallel Monte Carlo algorithm for atomistic simulations of precipitation in alloys

Babak Sadigh, Paul Erhart, Alexander Stukowski, Alfredo Caro, Enrique Martinez, and Luis Zepeda-Ruiz
Phys. Rev. B 85, 184203 – Published 11 May 2012

Abstract

We present an extension of the semi-grand-canonical (SGC) ensemble that we refer to as the variance-constrained semi-grand-canonical (VC-SGC) ensemble. It allows for transmutation Monte Carlo simulations of multicomponent systems in multiphase regions of the phase diagram and lends itself to scalable simulations on massively parallel platforms. By combining transmutation moves with molecular dynamics steps, structural relaxations and thermal vibrations in realistic alloys can be taken into account. In this way, we construct a robust and efficient simulation technique that is ideally suited for large-scale simulations of precipitation in multicomponent systems in the presence of structural disorder. To illustrate the algorithm introduced in this work, we study the precipitation of Cu in nanocrystalline Fe.

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  • Received 21 December 2010

DOI:https://doi.org/10.1103/PhysRevB.85.184203

©2012 American Physical Society

Authors & Affiliations

Babak Sadigh1,*, Paul Erhart1,2,†, Alexander Stukowski1, Alfredo Caro1,3, Enrique Martinez1,3, and Luis Zepeda-Ruiz1

  • 1Lawrence Livermore National Laboratory, Condensed Matter and Materials Division, Livermore, California, USA
  • 2Chalmers University of Technology, Department of Applied Physics, Gothenburg, Sweden
  • 3Los Alamos National Laboratory, Los Alamos, New Mexico, USA

  • *sadigh1@llnl.gov
  • erhart@chalmers.se

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Vol. 85, Iss. 18 — 1 May 2012

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