Scalable parallel Monte Carlo algorithm for atomistic simulations of precipitation in alloys
Journal article, 2012

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.

molecular dynamics

statistical ensembles


statistical mechanics


computer simulations

Monte Carlo

parallel computing


B. Sadigh

Paul Erhart

Chalmers, Applied Physics, Materials and Surface Theory

A. Stukowski

A. Caro

E. Martinez

L. Zepeda-Ruiz

Physical Review B - Condensed Matter and Materials Physics

1098-0121 (ISSN)

Vol. 85

Subject Categories

Physical Sciences

Other Engineering and Technologies not elsewhere specified

Other Physics Topics

Other Materials Engineering

Condensed Matter Physics


C3SE (Chalmers Centre for Computational Science and Engineering)

Areas of Advance

Materials Science