Empirical Many-Body Potential Energy Functions for Iron
Gao Fei, Roy L. Johnston and John N. Murrell
School of Chemistry and Molecular Sciences, University of Sussex,
Falmer, Brighton BN1 9QJ, United Kingdom.
Article: Journal of Physical Chemistry 1993, 97, 12073-12082.
Abstract
An empirical many-body potential energy function has been derived for
iron which reproduces the phonon dispersion curves and elastic
constants of both low-temperature (bcc) α-Fe and high-temperature
(fcc) &gamma:-Fe. γ-Fe is a metastable phase, which is calculated
to lie 0.02 eV/atom higher than α-Fe, with a low barrier (0.04
eV/atom) along the Bain path for interconversion of the bcc and fcc
phases. The "α+γ" iron potential gives a sensible order of
stabilities of a number of two- and three-dimensional structures and a
satisfactory description of the growth pattern of small iron clusters.
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