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    Atomistic modelling of TiAl I. Bond-order potentials with environmental dependence
    with S. Znam, D. Pettifor, and V. Vitek
    Philosophical Magazine 83 (4): 415-438. 2003.
    Bond-order potentials for L1 0 TiAl have been developed and constructed within a tight-binding framework. In addition to the usual attractive bond-energy contribution arising from the formation of covalent bonds and pairwise contribution describing the overlap repulsion and electrostatic interaction, we have included an environmentally dependent term to represent the strong repulsion experienced by the valence sp electrons in transition metals and their alloys. The latter contribution is crucial…Read more