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Effective-Pair-Interactions from Supercell Total Energy Calculations: Al-Transition Metal Alloys

Published online by Cambridge University Press:  28 February 2011

Anders E. Carlsson
Anders E. Carlsson*
Affiliation:
Department of Physics, Washington University, St. Louis, Missouri 63130
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Abstract

Effective-pair-interactions (EPI) are computed for alloys of Al with transition metals, Li, and Zn, using a method in which concentration-independent cluster interactions are resummed to obtain the concentration-dependent EPI. The method includes alloy fluctuations in the interatomic charge transfer, enables one to transcend the muffin-tin approximation and thus treat surfaces and layered structures, and allows the inclusion of lattice strain effects. The calculated EPI have a large magnitude when d-bonding effects are important. For transition metals the EPI are strongly concentration-dependent. In Ni-Al, results for bcc and fcc lattices are similar and exhibit a quick decay of the EPI with interatomic separations. The concentration dependence of the transition metalEPI exhibits rapid oscillations with the number of valence electrons. The concentration-averaged EPI varies less dramatically. The oscillations in the concentration dependence of the EPI are interpreted in terms of the position of the Fermi level relative to peaksand valleys in the one-electron density of states.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 81: Symposium H – High-Temperature Ordered Intermetallic Alloys II , 1986 , 39
Copyright
Copyright © Materials Research Society 1987

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References

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