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Theoretical and Experimental Studies on the C15 Intermetallic Compound NbCr2

Published online by Cambridge University Press:  22 February 2011

F. Chu,
D. J. Thoma,
Y. He,
T. E. Mitchell,
S. P. Chen and
J. H. Petepezki
F. Chu
Affiliation:
Los Alamos National Laboratory, Los Alamos, NM 87545, USA
D. J. Thoma
Affiliation:
Los Alamos National Laboratory, Los Alamos, NM 87545, USA
Y. He
Affiliation:
Los Alamos National Laboratory, Los Alamos, NM 87545, USA
T. E. Mitchell
Affiliation:
Los Alamos National Laboratory, Los Alamos, NM 87545, USA
S. P. Chen
Affiliation:
Los Alamos National Laboratory, Los Alamos, NM 87545, USA
J. H. Petepezki
Affiliation:
Dept. of Materials Sci. and Engr., University of Wisconsin, Madison, WI 53706, USA
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Abstract

The electronic structure and total energy of the C15 NbCr2 phase have been calculated using the linear muffin-tin orbital (LMTO) method with the atomic sphere approximation (ASA). The total energy vs. volume curve, band structure, density of states and Fermi surface were obtained. The calculated results were used to examine several features of the C15 phase, including the elastic properties, phase formation and stability, and solubility range of the C15 phase. The theoretical results are compared to experimental studies on NbCr2 For example, the elastic moduli, phase stability, and homogeneity range have been determined with a variety of experimental techniques. Comparison of the experimental and theoretical results will be discussed.

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