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Phys. Rev. B 39, 5767–5770 (1989)

Phase stabilities of the Co3Ti and Ni3V alloys

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Shiyou Pei and T. B. Massalski
Department of Physics and Department of Metallurgical Engineering Materials Science, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213-3890

W. M. Temmerman
SERC, Daresbury Laboratory, Warrington, WA4 4AD, United Kingdom

P. A. Sterne
Department of Physics, University of Maryland, College Park, Maryland 20742

G. Malcolm Stocks
Metals and Ceramics Division, Oak Ridge National Laboratory, P.O. Box 2008, Oak Ridge, Tennessee 37831

Received 18 November 1988; published in the issue dated 15 March 1989

A linear muffin-tin orbitals (LMTO) total-energy calculation has been carried out on the ordered Co3Ti and Ni3V compounds in order to evaluate the relative stability of the L12 and D022 crystal structures in the A3B-type transition metal alloys. The correct structure was obtained for both the Co3Ti (which occurs as the L12) and the Ni3V (which occurs as the D022). The calculated structural preferences were further analyzed in terms of the density of states, which indicates that the D022 structure tends to exist when the concentration of valence electrons per atom exceeds 8.65.

© 1989 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.39.5767
DOI:
10.1103/PhysRevB.39.5767
PACS:
71.25.Pi
 
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