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Cohesion, Compound Formation and Phase Diagrams from First Principles

Published online by Cambridge University Press:  15 February 2011

A. R. Williams ,
C. D. Gelatt Jr. ,
J. W. D. Connolly  and
V. L. Moruzzi
A. R. Williams
Affiliation:
IBM T. J. Watson Research Center, Yorktown Heights, NY 10598, USA
C. D. Gelatt Jr.
Affiliation:
IBM T. J. Watson Research Center, Yorktown Heights, NY 10598, USA
J. W. D. Connolly*
Affiliation:
IBM T. J. Watson Research Center, Yorktown Heights, NY 10598, USA
V. L. Moruzzi
Affiliation:
IBM T. J. Watson Research Center, Yorktown Heights, NY 10598, USA
*
* Permanent address: National Science Foundation, Washington, DC 20550
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Abstract

The physical picture of cohesion and compound formation provided by parameter-free, self-consistent, energy-band calculations will be described. For transition-metal elements, the calculations allow us to “see” which electrons are holding the solid together and which are holding it apart. For compounds, calculated heats of formation agree well with available measurements and are in general agreement with those given by Miedema's empirical formula. (The agreement with Miedema is paradoxical, in that Miedema's conception of the formation process differs qualitatively from ours.) Preliminary, but very encouraging, results of efforts to extend the analysis to disordered materials and to the calculation of phase diagrams are described.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 19: Symposium E – Alloy Phase Diagrams , 1982 , 17
Copyright
Copyright © Materials Research Society 1983

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References

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