Interatomic forces in the b.c.c. transition metals

Matthai, Clarence Cherian, Grout, P. J. and March, N. H. 1981. Interatomic forces in the b.c.c. transition metals. Journal of Physics and Chemistry of Solids 42 (4) , pp. 317-322. 10.1016/0022-3697(81)90147-5

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Abstract

Using information obtained from X-ray scattering data, a model for the charge density in the transition metals is constructed. In this model the charge density is given by the sum of the charges situated at the ionic and bond centre sites. Within this framework, expressions for the second order elastic constants and the phonon frequencies in the cubic transition metals are obtained. These quantities have been calculated with and without the bond charge contributions for iron. The comparison with the experimental results shows that the introduction of bond charges, and hence angularity in the force-fields, in iron leads to distinctly better agreement with experiment. From a study of the elastic constants of the other b.c.c. transition metals some observations as to the nature of the angular force fields are made

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Physics and Astronomy
Subjects:	Q Science > QC Physics
Publisher:	Elsevier
ISSN:	00223697
Last Modified:	04 Jun 2017 06:50
URI:	https://orca.cardiff.ac.uk/id/eprint/65254

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