APS » PROLA » Phys. Rev. Lett. » Volume 66 » Issue 6

Phys. Rev. Lett. 66, 766 - 769 (1991)

Origins of compositional order in NiPt alloys

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F. J. Pinski, B. Ginatempo, D. D. Johnson, J. B. Staunton, G. M. Stocks, and B. L. Gyorffy
Department of Physics, University of Cincinnati, Cincinnati, Ohio 45212
Istituto di Fisica Teorica and Unitá, Gruppo Nazionale di Struttura della Materia– Centro Interuniversitario di Struttura della Materia, Universitá di Messina, I-98166, Messina, Italy
Theoretical Division, Sandia National Laboratories, Livermore, California 94550
Department of Physics, University of Warwick, Coventry CV4-7AL, United Kingdom
Metals and Ceramics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831
H. H. Wills Physics Laboratory, University of Bristol, Bristol BS8-1TL, United Kingdom

Received 16 August 1990

We investigate the cause of compositional ordering in fcc Ni0.50Pt0.50 on the basis of a first-principles theory of electronic structure and finite-temperature concentration fluctuations. We treat the size effect, electronegativity, and band filling on an equal footing and find that the first of these dominates, leading to L10 ordering in agreement with experiment. An electronic origin is given for the metallurgical ‘‘rule of thumb’’ that alloys comprised of big atoms and little atoms tend to order into simple stuctures.


©1991 The American Physical Society

URL: http://link.aps.org/abstract/PRL/v66/p766
DOI: 10.1103/PhysRevLett.66.766
PACS: 71.10.+x, 61.55.Hg, 64.60.Cn

See Also

Comment: Z. W. Lu, S.-H. Wei, and Alex Zunger, Comment on ‘‘Origins of compositional order in NiPt alloys’’, Phys. Rev. Lett. 68, 1961 (1992)

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