Scalable parallel Monte Carlo algorithm for atomistic simulations of precipitation in alloys
Artikel i vetenskaplig tidskrift, 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

alloys

statistical mechanics

Fe-Cu

computer simulations

Monte Carlo

parallel computing

Författare

B. Sadigh

Paul Erhart

Chalmers, Teknisk fysik, Material- och ytteori

A. Stukowski

A. Caro

E. Martinez

L. Zepeda-Ruiz

Physical Review B - Condensed Matter and Materials Physics

1098-0121 (ISSN)

Vol. 85

Ämneskategorier

Fysik

Övrig annan teknik

Annan fysik

Annan materialteknik

Den kondenserade materiens fysik

Infrastruktur

C3SE (Chalmers Centre for Computational Science and Engineering)

Styrkeområden

Materialvetenskap

DOI

10.1103/PhysRevB.85.184203