Electronic structure of ordered and disordered ternary intermetallics

C. Wolverton*, D. De Fontaine

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Scopus citations

Abstract

A cluster expansion for energetics is combined with a direct, real-space method of studying the electronic structure of ordered and disordered ternary intermetallics. The electronic structure calculations are based on an explicit averaging of local quantities over a small number of randomly chosen configurations. Quantities such as densities of states, one-electron energies, etc., are computed within the framework of the first-principles tight-binding linear muffin-tin orbital method (TB-LMTO). Effective pair interactions, which describe the ordering tendencies of the alloy, are computed for the full ternary alloy. With this technique, then, the effects on ordering trends of ternary additions to a binary alloy may be obtained. Results for Ag-Pd-Rh and Ni-Al-Cu are shown. The self-consistency of these calculations is checked against the fully self-consistent ordered LMTO calculations.

Original languageEnglish (US)
Title of host publicationMaterials Theory and Modelling
PublisherPubl by Materials Research Society
Pages431-436
Number of pages6
Volume291
ISBN (Print)1558991867
StatePublished - Jan 1 1993
EventProceedings of the Materials Research Society Symposium - Boston, MA, USA
Duration: Nov 30 1992Dec 3 1992

Other

OtherProceedings of the Materials Research Society Symposium
CityBoston, MA, USA
Period11/30/9212/3/92

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials

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