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Real-Space Descriptions of Structural Energies in Metals

Published online by Cambridge University Press:  01 January 1992

A. E. Carlsson  and
J. Zou
J. Zou
Affiliation:
Department of Physics, Washington University, St. Louis, Missouri 63130-4899
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Abstract

Two real-space methods for treating structural energetics of transition metals and compounds are described. The first uses a local description of the electronic density of states (DOS) in a tight-binding model to obtain an angular-force method containing up to four-body interaction terms. It is shown that this method yields bond-strengthening effects at surfaces which exceed those obtained by previous many-body potentials. Structural-energy calculations show that for W, several Frank-Kasper phases are only slightly higher in energy than the ground-state bcc structure; this near-degeneracy is driven by the energetic favorability of icosahedral sites. The second method uses a free-electron type approach to generate pair potentials for transition-metal solutes in Al. The calculated potentials have an oscillating form, with a much larger magnitude than those in Al. The potential is applied to complex Al-Mn phases, including the icosahedral quasicrystal. The results indicate that the oscillating pair potentials make a major contribution to stabilizing the complex phases.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 291: Symposium O – Materials Theory and Modeling , 1992 , 183
Copyright
Copyright © Materials Research Society 1993

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References

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