Work

Hybrid cluster expansions for local structural relaxations

Year: 2006

Type: article

Abstract: 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 or 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.

Source: Physical Review B

DOI: 10.1103/physrevb.73.012202

Authors: H. Y. Geng, M. H. F. Sluiter, N. X. Chen

Institutions: Institute of Fluid Physics, Tsinghua University, Delft University of Technology

Language: English

Topic: Thermodynamic and Structural Properties of Metals and Alloys

Subfield: Mechanical Engineering

Field: Engineering

Domain: Physical Sciences

Open Access status: green

OpenAlex ID: W2409540604

FWCI: 6.907

Cites: 25

Cited by: 15

Related to: 10