Molecular cluster studies of LiAl with different vacancy structures

B. Lindgren; Donald E Ellis

doi:10.1088/0305-4608/13/7/018

Molecular cluster studies of LiAl with different vacancy structures

B. Lindgren^*, Donald E Ellis

^*Corresponding author for this work

Physics and Astronomy

Research output: Contribution to journal › Article › peer-review

Abstract

The electronic structure of the ordered Zintl (B32) phase of LiAl has been studied in a molecular cluster model within the framework of the Hartree-Fock-Slater theory. Knight shifts and electronic field gradients induced by vacancies are calculated and compared with recent NMR studies. The effects of lattice relaxation about a vacancy are studied and combined with recent neutron diffraction analyses to predict relaxation-induced field gradients.

Original language	English (US)
Article number	018
Pages (from-to)	1471-1481
Number of pages	11
Journal	Journal of Physics F: Metal Physics
Volume	13
Issue number	7
DOIs	https://doi.org/10.1088/0305-4608/13/7/018
State	Published - Dec 1 1983

ASJC Scopus subject areas

Physics and Astronomy (miscellaneous)
Metals and Alloys

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10.1088/0305-4608/13/7/018

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title = "Molecular cluster studies of LiAl with different vacancy structures",

abstract = "The electronic structure of the ordered Zintl (B32) phase of LiAl has been studied in a molecular cluster model within the framework of the Hartree-Fock-Slater theory. Knight shifts and electronic field gradients induced by vacancies are calculated and compared with recent NMR studies. The effects of lattice relaxation about a vacancy are studied and combined with recent neutron diffraction analyses to predict relaxation-induced field gradients.",

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AB - The electronic structure of the ordered Zintl (B32) phase of LiAl has been studied in a molecular cluster model within the framework of the Hartree-Fock-Slater theory. Knight shifts and electronic field gradients induced by vacancies are calculated and compared with recent NMR studies. The effects of lattice relaxation about a vacancy are studied and combined with recent neutron diffraction analyses to predict relaxation-induced field gradients.

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Molecular cluster studies of LiAl with different vacancy structures

Abstract

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