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Energetics of C11b, C40, C54, and C49 structures in transition-metal disilicides

Published online by Cambridge University Press:  31 January 2011

A.E. Carlsson  and
P.J. Meschter
A.E. Carlsson
Affiliation:
Department of Physics, Washington University, St. Louis, Missouri 63130
P.J. Meschter
Affiliation:
McDonnell Douglas Research Laboratories, 224/111–1041, P. O. Box 516, St. Louis, Missouri 63166
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Abstract

The relative energies of the related C11b, C40, and C54 crystal structures of group IV–VII transition-metal disilicides are obtained by ab initio self-consistent band-structure calculations using the augmented-spherical-wave (ASW) method. The structural energy differences among these three structures correlate strongly with d-band filling, with C40 being stabilized relative to C54 and C11b relative to C40 as the transition-metal d-electron count increases. The C40/C11b energy difference is <0.05 eV/atom only for CrSi2 and MoSi2. Relative C11b/C40/C54 energies are similar in magnitude to those obtained in previous studies of L12/D022/D023 competition in transition-metal aluminides.1,2 Calculations of the C49/C54 energetic competition are inaccurate; the differences in atomic coordination in these two structures are probably too large for the computational method to handle accurately. The total-energy results are interpreted by a detailed analysis of the electronic density-of-states (DOS) distributions. The stable structures do not correlate as strongly with DOS effects in the vicinity of the Fermi level as in the aluminides.

Type
Articles
Information
Journal of Materials Research , Volume 6 , Issue 7 , July 1991 , pp. 1512 - 1517
Copyright
Copyright © Materials Research Society 1991

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References

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