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Empirical Interatomic Potentials for L1O Tial and B2 Nial

Published online by Cambridge University Press:  26 February 2011

Satish I. Rao
Affiliation:
NRC Senior Research Assosciate, Wright Research & Development Center, WPAFB, OH 45433.
C. Woodward
Affiliation:
Universal Energy Systems, Inc., Dayton, OH 45432
T.A. Parthasarathy
Affiliation:
Universal Energy Systems, Inc., Dayton, OH 45432
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Abstract

Recent studies have suggested a particular relationship between the degree of covalent bonding in TiAl and the mobility of dislocation[1,2]. Ultimately such electronic effects In ordered compounds must dictate the dislocation core structures and at the same time the dislocation mobility within a given compound. However, direct modelling of line defects Is beyond the capability of todays electronic structure techniques. Alternatively, significant steps toward extending our understanding of the flow behaviour of structural intermetallics may come through general application of empirical interatomic potential methods for calculating the structure and mobility of defects. Toward this end, we have constructed semi-empirical interatomic potentials within the embedded atom formalism for L1O and B2 type structures. These potentials have been determined by fitting to known bulk structural and elastic properties of TIAl and NiAl, using least squares procedures. Simple expressions that relate the parameters of the potentials to the bulk properties are used in the fitting procedure. Calculations of dislocation core structures and planar fault energies using these potentials are considered. The differences between the optimized bulk properties predicted from the potentials and the values for these properties are discussed in terms of non-spherical nature of the electron density distribution. Empirical methods which incorporate these effects into interatomic potentials are briefly discussed.

Type
Research Article
Copyright
Copyright © Materials Research Society 1991

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