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Interatomic Interactions for BCC Metals Based on the Low Order Moments of the Density of States

Published online by Cambridge University Press:  26 February 2011

Stephen M. Foiles
Stephen M. Foiles*
Affiliation:
Theoretical Division, Sandia National Laboratories, Livermore, CA 94551
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Abstract

A model of the energetics of bcc transition metals based on the low-order moments of the electronic density of states is presented. The new feature of the model is an additional energy term related to the fourth moment of the density of states. This term reflects the coarse shape of the density of states. The model is tested by the computation of point defect properties, phonon dispersions, structural energy differences and surface properties. The results are compared to experiment, ab-initio calculations and other model interatomic potentials. The results indicate that the inclusion of the fourth moment term in the energy does not significantly improve the description of properties of the bulk bcc metals. However, the fourth moment term substantially improves the description of large deviations from the bcc bulk such as surfaces and alternative crystal structures.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 278: Symposium W – Computational Methods in Materials Science , 1992 , 339
Copyright
Copyright © Materials Research Society 1992

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