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

• 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.

Ämnesord

NATURVETENSKAP  -- Fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

TEKNIK OCH TEKNOLOGIER  -- Annan teknik -- Övrig annan teknik (hsv//swe)

ENGINEERING AND TECHNOLOGY  -- Other Engineering and Technologies -- Other Engineering and Technologies not elsewhere specified (hsv//eng)

NATURVETENSKAP  -- Fysik -- Annan fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences -- Other Physics Topics (hsv//eng)

TEKNIK OCH TEKNOLOGIER  -- Materialteknik -- Annan materialteknik (hsv//swe)

ENGINEERING AND TECHNOLOGY  -- Materials Engineering -- Other Materials Engineering (hsv//eng)

NATURVETENSKAP  -- Fysik -- Den kondenserade materiens fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences -- Condensed Matter Physics (hsv//eng)

Nyckelord

molecular dynamics

statistical ensembles

alloys

statistical mechanics

Fe-Cu

computer simulations

Monte Carlo

parallel computing

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