G Bester and M Fähnle 2001 J. Phys.: Condens. Matter 13 11551 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 and M Fähnle
Show affiliationsThe 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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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
G Bester and M Fähnle 2001 J. Phys.: Condens. Matter 13 11551
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