Hostname: page-component-745bb68f8f-grxwn Total loading time: 0 Render date: 2025-01-27T03:03:50.706Z Has data issue: false hasContentIssue false
  • English
  • Français

Full Potential, Total Energy Lmto Calculation of Interface Structure in Ti-C and W-C Superlattices

Published online by Cambridge University Press:  28 February 2011

David L. Price  and
Bernard R. Cooper
David L. Price
Affiliation:
Department of Physics, West Virginia University, Morgantown, West Virginia 26506
Bernard R. Cooper
Affiliation:
Department of Physics, West Virginia University, Morgantown, West Virginia 26506
Get access

Abstract

We discuss calculations of the electronic and crystallographic structure at the interfaces of titanium-carbon and tungsten-carbon superlattices. Specifically, we present total energy calculations for an arrangement of atoms designed to allow direct investigation of the competition between the formation of M-C bonds and C-C bonds. We conclude that the equilibrium structure is dominated by C-C bonding and so find that the interface has a graphite-like atomic arrangement rather than a carbide-like arrangement. These total energy calculations have been performed using a recently developed self-consistent linear combination of muffin-tin orbitals electronic structure method. This is a full-potential, all-electron, variation on standard LMTO electronic structure methods and, along with careful self-consistent determination of the parameters involved, allows accurate total energy calculations of the type of low symmetry systems involved in this study.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 141: Symposium T – Atomic Scale Calculations in Materials Science , 1988 , 393
Copyright
Copyright © Materials Research Society 1989

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

1See Blaha, P., Redinger, J., and Schwarz, K., Phys. Rev. B 31, 2316 (1985).CrossRefGoogle Scholar
2 Ziegler, E., Lepetre, Y., Schuller, I.K., and Spiller, E., Appl. Phys. Lett. 48 1354 (1986).CrossRefGoogle Scholar
3 Thangprasert, N., Montano, P.A., Price, D.L., Cooper, B.R., Ziegler, E., Schuller, I.K., Chan, Y., Jin, S.S., Yan, D., and Lesser, P., to appear in Materials Res. Soc. Proc. (1988).Google Scholar
4 Price, D.L. and Cooper, B.R., submitted to Phys. Rev B (1988).Google Scholar
5 Andersen, O.K., Phys. Rev. B 12, 3060 (1975).Google Scholar
6 Chadi, D.J. and Cohen, M.L., Phys. Rev. B 8 5747 (1973).Google Scholar
7 Toth, L.E., Transition Metal Carbides and Nitrides, (Academic) New York 1971.; H.J. Goldschmidt, Interstitial Alloys, (Butterworths) London (1967).Google Scholar
8 Montano, P.A., private communication (1988).Google Scholar