Interpretation of ab initio total energy results in a chemical language: II. Stability of TiAl3 and ScAl3

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Published 30 November 2001 • Published under licence by IOP Publishing Ltd
, , Citation G Bester and M Fähnle 2001 J. Phys.: Condens. Matter 13 11551 DOI 10.1088/0953-8984/13/50/314

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1 Max-Planck-Institut für Metallforschung, Heisenbergstrasse 1, D-70569 Stuttgart, Germany

Dates

  1. Received 22 August 2001
  2. Published

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0953-8984/13/50/11551

Abstract

The new variant of the energy partitioning scheme introduced in part I of this paper is applied to discuss the relative stabilities of the cubic L12 structure and the tetragonal D022 structure of TiAl3 and ScAl3 and the stabilization of the L12 structure of TiAl3 by alloying with divalent transition metal atoms. Furthermore, a striking difference between the covalent bonding energies of TiAl3 and ScAl3 on the one hand and Ni3Al on the other hand is found.

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10.1088/0953-8984/13/50/314