Scalar-product cluster variation method layer formulation for the irregular tetrahedron cluster in bcc lattices

Journal Article · Thu Sep 01 04:00:00 EDT 2005 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.72.094101· OSTI ID:20719394

Schoen, Claudio Geraldo ^[1]; Kikuchi, Ryoichi ^[2]

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1. Computational Materials Science Laboratory, Department of Metallurgical and Materials Engineering, Escola Politecnica da Universidade de Sao Paulo, CEP 05508-900 Sao Paulo, Sao Paulo (Brazil)
2. University of California at Berkeley, Berkeley, California (United States)

The scalar-product cluster variation method (SP-CVM) for calculation of antiphase boundary (APB) energies has been extended for application to {l_brace}001{r_brace} APBs in the body-centered cubic lattice using the irregular tetrahedron cluster approximation. In order to do so, the proof of the SP-CVM relation has been updated to include the cases where the domain interface consists of more than one plane of atoms (i.e., it consists of a layer of atoms). The algorithm has been developed for the cases of thermal APBs with APB vectors a{sub 0}{sup A2}<100> and a{sub 0}{sup A2}/2<111>. It is then applied, as an illustration, to the determination of APB energies in isothermal calculations in the Fe-Al system.

• OSTI ID: 20719394
• Journal Information: Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 9 Vol. 72; ISSN 1098-0121
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ALGORITHMS
ALUMINIUM ALLOYS
ATOMS
BCC LATTICES
INTERFACES
IRON ALLOYS
LAYERS
SCALARS
VARIATIONAL METHODS
VARIATIONS
VECTORS