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A New Approach for Calculating Phonon Dispersions and Elastic Constants of Simple Metals

Published online by Cambridge University Press:  01 January 1992

M. Li ,
S.J. Liu  and
N.X. Chen
M. Li
Affiliation:
Institute of Applied Physics Beijing University of Sci. and Tech. Beijing100083, China.
S.J. Liu
Affiliation:
Institute of Applied Physics Beijing University of Sci. and Tech. Beijing100083, China.
N.X. Chen
Affiliation:
Institute of Applied Physics Beijing University of Sci. and Tech. Beijing100083, China.
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Abstract

A new method to calculate the phonon dispersions for simple metals is first introduced, based on the Mobius transform. The cohesive energy can be obtained from experiment or theory, then the pair and three—body potentials between atoms in metals can be obtained by use of the modified Mobius theorem. Based on only the pair potentials the phonon dispersions for Cu, A1 and Ni have been obtained without any adjustable parameters. The calculation of elastic constants has involved both the 2—and 3—body interactions, and the restriction of the Cauchy relation has been erased. The above result represents a significant improvement over the Carlsson — Gelatt — Ehrenreich method.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 291: Symposium O – Materials Theory and Modeling , 1992 , 497
Copyright
Copyright © Materials Research Society 1993

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References

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