Interpretation of ab initio total energy results:
stability  of TiAl3 and ScAl3

doi:10.1088/0953-8984/13/50/314

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

G Bester et al 2001 J. Phys.: Condens. Matter 13 11551-11565 doi: 10.1088/0953-8984/13/50/314

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G Bester and M Fähnle
Max-Planck-Institut für Metallforschung, Heisenbergstrasse 1, D-70569 Stuttgart, Germany
E-mail: faehn@physix.mpi-stuttgart.mpg.de

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.

Print publication: Issue 50 (17 December 2001)
Received 22 August 2001
Published 30 November 2001

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

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

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