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Derivation of Many-Body Potentials for Examining Defect Behavior in Bcc Niobium

Published online by Cambridge University Press:  28 February 2011

James M. Eridon  and
Satish Rao
James M. Eridon
Affiliation:
Condensed Matter and Radiation Sciences Division, Naval Research Laboratory, Washington, D.C. 20375
Satish Rao
Affiliation:
Department of Materials Engineering, Virginia Polytechnic and State University, Blacksburg, Virginia 24061
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Abstract

Many-body potentials, in either the Embedded Atom or Finnis-Sinclair form, have gained wide popularity recently. The major difficulty in implementing the method concerns the derivation of suitable forms for the pair potential, electron density, and embedding, function which reproduce a range of empirically observable parameters such as elastic constants, defect formation energies, and defect Green's functions. This is a particularly difficult problem for niobium, which shows a variety of anomalous features in its phonon dispersion. Embedding functions which match only elastic constants may do a poor job of reproducing short wavelength behavior, and hence provide poor defect modeling. A straightforward method of deriving embedding functions for homonuclear BCC and

FCC metals will be presented which provides excellent agreement with experimental phonon dispersion curves and elastic constants, as well as Griineisen coefficients, vacancy formation energies, lattice constants and heats of sublimation. The results of the application of a set of many-body potentials derived in this fashion to nitrogen irradiated niobium will be presented.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 141: Symposium T – Atomic Scale Calculations in Materials Science , 1988 , 285
Copyright
Copyright © Materials Research Society 1989

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