Author： Girshick A. Bratkovsky A. M. Pettifor D. G. Vitek V.
Publisher： Taylor & Francis Ltd
ISSN： 0141-8610
Source： Philosophical Magazine. A. Physics of Condensed Matter. Defects and Mechanical Properties, Vol.77, Iss.4, 1998-04, pp. : 981-997
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Abstract
The bond-order potential for hcp Ti has been constructed in the framework of a tight-binding description of the binding energy. In this scheme the energy consists of two parts: the bond part that comprises the d-electron contribution to bonding, and a pairwise part. Both parts contain fitting parameters but are treated independently. The bond part reproduces the most important characteristics of the d-band and Cauchy pressures, and the pairwise part complements the bond part so as to reproduce exactly the equilibrium lattice parameters and to a good approximation the elastic moduli. The potential is tested by examining the mechanical stability of the hcp lattice with respect to a variety of large deformations. It is applied to a study of dislocation behaviour in Ti in the accompanying paper, part II.
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