Hostname: page-component-76fb5796d-x4r87 Total loading time: 0 Render date: 2024-04-25T11:17:24.572Z Has data issue: false hasContentIssue false
  • English
  • Français

Charge density in disordered boron carbide:B12C3. An experimental and ab-initio study.

Published online by Cambridge University Press:  01 February 2011

Gianguido Baldinozzi ,
Michaël Dutheil ,
David Simeone  and
Andreas Leithe-Jasper
Gianguido Baldinozzi
Affiliation:
SPMS, CNRS Ecole Centrale Paris, F 92295 Châtenay-Malabry, France
Michaël Dutheil
Affiliation:
SPMS, CNRS Ecole Centrale Paris, F 92295 Châtenay-Malabry, France
David Simeone
Affiliation:
LM2E, CEA, CE Saclay, F 91191 Gif-sur-Yvette, France
Andreas Leithe-Jasper
Affiliation:
NIRIM, Namiki 1-1, Tsukuba Ibaraki 305-0044, Japan
Get access

Abstract

A charge density study of boron carbide B12C3 single crystals at different temperatures allows a quantitative description of the electron density responsible for chemical bonding. These results, based on direct observations, are compared to previous models of bonding. This description points out that structural features are more complex than suggested by simple qualitative models. The effects of chemical substitution, the characteristics of the interatomic bonding, the charge transfer and the bond strength are discussed and compared to the information obtained from previous conventional refinements and ab-initio calculations in disordered B12C3.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 730: Symposium V – Materials for Energy Storage, Generation, and Transport , 2002 , V7.4
Copyright
Copyright © Materials Research Society 2002

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

1. Emin, D., Phys. Today 20, 55 (1987).Google Scholar
2. Longuet-Higgins, H. C. and Roberts, M., Proc. R. Soc. London A 230, 110 (1955).Google Scholar
3. Bouchacourt, M. and Thevenot, F., J. of Less Common Metals 82, 227 (1981), 227.Google Scholar
4. Morosin, B., Mullendore, A. W. and Emin, D., Slack, G. A., AIP Conf Proc 140, 70 (1987).Google Scholar
5. Morosin, B., Kwei, G. H., Lawson, A. C., Aselage, T. L. and Emin, D., J. Alloys and Compounds 226, 121 (1995).Google Scholar
6. Tallant, D., Aselage, T., Campbell, A. and Emin, D., Phys. Rev. B 40, 5649 (1989).Google Scholar
7. Howard, A., Beckel, C. L. and Emin, D., Phys. Rev. B 35, 9265 (1987).Google Scholar
8. Bylander, D. M., Kleinman, L. and Lee, S., Phys. Rev. B 42, 1394 (1990).Google Scholar
9. Li, D. and Ching, W. Y., Phys. Rev. B 52, 17073 (1995).Google Scholar
10. Simeone, D., Mallet, C., Dubuisson, P., Baldinozzi, G., Gervais, C. and Maquet, J., J. Nucl. Mat. 277, 1 (2000).Google Scholar
11. Madden, H. H., Nelson, G. C., Phys. Rev B 31, 3667 (1985).Google Scholar
12. Emin, D., Phys. Rev B 38, 6041 (1988).Google Scholar
13. Harazono, T., Hiroyama, Y. and Watanabe, T., Bull. Chem. Soc. Jpn. 69, 2419 (1996)Google Scholar
14. Yackel, H., Acta Cryst. B 31, 1797 (1975).Google Scholar
15. Lazzari, R., Vast, N., Besson, J. M., Baroni, S. and Corso, A. dal, Phys. Rev. Lett. 83, 3230 (1999).Google Scholar
16. Vast, N., Besson, J. M., Baroni, S. and Corso, A. Dal, Comp. Mat. Sc. 17, 127 (2000).Google Scholar
17. Hansen, N. K. and Coppens, P., Acta Crystallogr. A 34, 909 (1978).Google Scholar
18. Kirfel, A., Gupta, A. and Will, G., Acta Crystallogr. B 35 1052 (1979), B 35 2291 (1979), B 36, 1311 (1980).Google Scholar
19. Silver, A. and Bray, P., J. of Chem. Phys. 31, 247 (1959).Google Scholar
20. Kuhs, W. F., Acta Crystallogr. A 48, 80 (1992).Google Scholar
21. Koritsanszky, T., Howard, S., Richter, T., Su, Z., Mallinson, P.R. and Hansen, N.K., Xd - A Program Package for Multipole Refinement and Analysis of Electron Densities from Diffraction Data, Free University, Berlin, (1995).Google Scholar
22. Dovesi, R., Saunders, V. R., Roetti, C., Causa, M., Harrison, N. M., Orlando, R. and Apra, E., Crystal95 User Manual, University of Torino, Torino (1995).Google Scholar