Hybrid expansions for local structural relaxations

Details Hybrid expansions for local structural relaxations Hybrid expansions for local structural relaxations

2012-03-03

arxiv.org/abs/1203.0626v1

Phys. Rev. B 73, 012202 (2006)

Physics

Condensed Matter

Materials Science

8 pages, 1 figure

Scientific paper

10.1103/PhysRevB.73.012202

A model is constructed in which pair potentials are combined with the cluster expansion method in order to better describe the energetics of structurally relaxed substitutional alloys. The effect of structural relaxations away from the ideal crystal positions, and the effect of ordering is described by interatomic-distance dependent pair potentials, while more subtle configurational aspects associated with correlations of three- and more sites are described purely within the cluster expansion formalism. Implementation of such a hybrid expansion in the context of the cluster variation method or Monte Carlo method gives improved ability to model phase stability in alloys from first-principles.

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