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

By B. Sadigh, Paul Erhart, Alexander Stukowski, Alfredo Caro, E. Martínez, L. Zepeda-Ruiz. 2010

326 citations recorded by the source corpus.

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.

Subfields: Biomedical Engineering, Materials Chemistry, Mechanical Engineering

View Paper: https://www.semanticscholar.org/paper/7fc90080ddc23d22f44c14d8b133145658c1f6a6

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Citations in the corpus

Structure identification methods for atomistic simulations of crystalline materials (2012, methodology): “In the simulation study, a combination of Monte Carlo sampling (variance-constrained semi-grandcanonical ensemble [21]) and conventional MD time integration was used to determine the equilibrium structure of Cu-rich precipitates in a Fe-rich bcc matrix.”
Segregation-induced phase transformations in grain boundaries (2015, methodology): “…Cu-Ag interactions described by an embedded-atom potential.10 The MD simulations utilized the LAMMPS code11, while for the MC simulations we used the parallel MC algorithm developed by Sadigh et al.12 The latter alternates MC switches of atomic species (swaps) with MD runs implemented in LAMMPS.”
Atomistic study of grain-boundary segregation and grain-boundary diffusion in Al-Mg alloys (2020, unknown): “%Mg alloy, the hybrid MC/MD algorithm [31] was implemented in the semi-grand canonical NPT ensemble (ﬁxed total number of atoms N , ﬁxed temperature T , and zero pressure P ).”