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The Atom as the Building Block in Crystal: The Use of Electron Charge-Density Data Base for Calculating Structural Properties of Metals

Published online by Cambridge University Press:  15 February 2011

Genrich L. Krasko
Genrich L. Krasko*
Affiliation:
Institute for Basic Research, 96 Prescott Street, Cambridge, Mass. 02138, USA; and Department of Materials Sciences and Engineering, Massachusetts Institute of Technology, Cambridge, Mass. 02138, USA
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Abstract

We suggest a new method of calculating structural properties of metals. The method utilizes the data base of “firstprinciple” charge-density distributions in pure metals accumulated in recent years. If, for a metal, the solution to the Schrodinger equation within the atomic cell is known, the electron charge-density distribution in an orbitrary point of the crystal may be “reconstructed” within the framework of a model. Using the Density-Functional Formalism and the virial theorem, the total energy of the crystal may be found in terms of an effective interatomic potential. The latter may be used for the calculating of other structural properties, such as phonon spectra and elastic moduli. The extension of this method to alloys is briefly discussed.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 19: Symposium E – Alloy Phase Diagrams , 1982 , 93
Copyright
Copyright © Materials Research Society 1983

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References

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