Hostname: page-component-848d4c4894-tn8tq Total loading time: 0 Render date: 2024-07-04T20:35:05.806Z Has data issue: false hasContentIssue false
  • English
  • Français

Interplay Between Local Environment Effect and Electronic Structure Properties in Close Packed Structures

Published online by Cambridge University Press:  28 February 2011

P. E. A. Turchi
P. E. A. Turchi*
Affiliation:
LLNL, Condensed Matter Division, P.O. Box 808, Livermore, CA 94550
Get access

Abstract

Within a tight binding framework, the interplay between local atomic arrangement, orbital directionality and phase stability properties is discussed for a series of tetrahedrally close packed (tcp) structures. The common features which characterize the local densities of states of tcp phases can be explained by a moment analysis up to fourth order terms. On the contrary, it is shown that structural energy differences between simple and tcp crystalline structures requires the knowledge of at least the fifth order moments, a fact which has been underestimated in the past. Finally, the relative stability of various representative geometries, including the ones of simple crystalline structures is examined as a function of the number of valence electrons.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 206: Symposium G – Clusters and Cluster-Assembled Materials , 1990 , 265
Copyright
Copyright © Materials Research Society 1991

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

[1] Frank, F. C. and Kasper, J. S., Act. Cryst., 11, 184, 1958; 12, 483, 1959.CrossRefGoogle Scholar
[2] Sinha, A. K., Progr. in Mater. Sci, vol. 15, no. 2, 1972.CrossRefGoogle Scholar
[3] Yarmolyuk, Y. P. and Kripyakevich, P. I., Sov. Phys. Cryst., 12, 334, 1974.Google Scholar
[4] Schechtman, D., Blech, I., Gratias, D. and Cahn, J. W., Phys. Rev. Lett., 53, 1951, 1984.CrossRefGoogle Scholar
[5] See e.g. Audier, M. and Guyot, P. in “Extended Icosahedral Structures,” ed. by Jaric, M. V. and Gratias, D. (Academic Press Inc.), vol. 3, 1, 1989.CrossRefGoogle Scholar
[6] Ohta, Y., J. Phys. Soc. Jap., 57, 2609, 1988.CrossRefGoogle Scholar
[7] Turchi, P. and Ducastelle, F. in “The Recursion Method and its Applications” ed. by Pettifor, D. G. and Weaire, D. L. (Springer Verlag, New York), vol. 58, 104, 1985.Google Scholar
[8] Haydock, R., Sol. St. Phys., 25, 216, 1980.Google Scholar
[9] Nelson, D. R. and Spaepen, F., Sol. St. Phys., 42, 1, 1989.CrossRefGoogle Scholar
[10] Sadoc, J. F., J. of non Cryst. Sol., 44, 1, 1981.CrossRefGoogle Scholar
[11] See e.g., Stewart, G. R., Newkirkand, L. R., Valencia, F. A., Phys. Rev., B21, 5055, 1980.CrossRefGoogle Scholar
[12] Hirai, K. and Kanamori, J., J. Phys. Soc. Jap., 50, 2265, 1981.CrossRefGoogle Scholar
Philipps, R. and Carlsson, A. E., Phys. Rev., E42, 3345, 1990.CrossRefGoogle Scholar