Hostname: page-component-76fb5796d-25wd4 Total loading time: 0 Render date: 2024-04-26T15:20:21.016Z Has data issue: false hasContentIssue false
  • English
  • Français

Effective-Pair-Interactions from Supercell Total Energy Calculations: Al-Transition Metal Alloys

Published online by Cambridge University Press:  28 February 2011

Anders E. Carlsson
Anders E. Carlsson*
Affiliation:
Department of Physics, Washington University, St. Louis, Missouri 63130
Get access

Abstract

Effective-pair-interactions (EPI) are computed for alloys of Al with transition metals, Li, and Zn, using a method in which concentration-independent cluster interactions are resummed to obtain the concentration-dependent EPI. The method includes alloy fluctuations in the interatomic charge transfer, enables one to transcend the muffin-tin approximation and thus treat surfaces and layered structures, and allows the inclusion of lattice strain effects. The calculated EPI have a large magnitude when d-bonding effects are important. For transition metals the EPI are strongly concentration-dependent. In Ni-Al, results for bcc and fcc lattices are similar and exhibit a quick decay of the EPI with interatomic separations. The concentration dependence of the transition metalEPI exhibits rapid oscillations with the number of valence electrons. The concentration-averaged EPI varies less dramatically. The oscillations in the concentration dependence of the EPI are interpreted in terms of the position of the Fermi level relative to peaksand valleys in the one-electron density of states.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 81: Symposium H – High-Temperature Ordered Intermetallic Alloys II , 1986 , 39
Copyright
Copyright © Materials Research Society 1987

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. Ducastelle, F. and Gautier, F., J. Phys. F6, 2039 (1976).CrossRefGoogle Scholar
2. Bieber, A. and Gautier, F., J. Phys. Soc. Japan 53, 2061 (1984).CrossRefGoogle Scholar
3. Bieber, A. and Gautier, F., Solid State Comm. 39, 149 (1983).CrossRefGoogle Scholar
4. Treglia, G., Ducastelle, F., and Gautier, F., J. Phys. F8, 1437 (1978).CrossRefGoogle Scholar
5. Gonis, A., Freeman, A. J., Stocks, G. M., Butler, W. H., Turchi, P., Fontaine, D. de, and Nicholson, D. M., Bull. Am. Phys. Soc. 31, 366 (1986), Abstract EH1.Google Scholar
6. Approaches closely related to the GPT are given in Gyorffy, B. L. and Stocks, G. M., Phys. Rev. Lett. 50, 374 (1983), and A. Gonis, G. M. Stocks, W. H. Butler, and H. Winter, Phys. Rev. B 29, 555 (1984).CrossRefGoogle Scholar
7. Connolly, J. W. D. and Williams, A. R., Phys. Rev. B 27, 5168 (1983).CrossRefGoogle Scholar
8. Carlsson, A. E., submitted to Phys. Rev. B.Google Scholar
9. See, for example, Sanchez, J. M. and Fontaine, D. de, in Structure and Bonding in Crystals, edited by O'Keeffe, M. and Navrotsky, A. (Academic, New York, 1981), Vol. 2, p. 117.CrossRefGoogle Scholar
10. Pearson, W. B., The Crystal Chemistry and Physics of Metals and Alloys, (Wiley-Interscience, New York, 1972).Google Scholar
11. Williams, A. R., Kiibler, J., and Gelatt, C. D., Phys. Rev. B 19, 6094 (1979). Equal sphere radii are used for all atoms at a given lattice constant.CrossRefGoogle Scholar
12. Hedin, L. and Lundquist, B. I., J. Phys. C4, 2063 (1971).Google Scholar
13. Hansen, M., Constitution of Binary Alloys (McGraw-Hill, New York, 1958).CrossRefGoogle Scholar
14. Pettifor, D. G., J. Phys. C3, 367 (1970).Google Scholar
15. Skriver, H. L., Phys. Rev. B 31, 1909 (1985).CrossRefGoogle Scholar
16. Ducastelle, F. and Cyrot-Lackmann, F., J. Phys. Chem. Solids 32, 285 (1971).CrossRefGoogle Scholar
17. Heine, V. and Sampson, J., J. Phys. F13, 2155 (1983).CrossRefGoogle Scholar
18. The DOS of Ni-Al compounds, including magnetic effects, has previously been given by Hackenbracht, D. and Kiibler, J., J. Phys. F10, 427 (1980).Google Scholar