Real-space tight-binding approach to stability and order in substitutional multicomponent alloys
- Lawrence Livermore National Laboratory, L-268, P.O. Box 808, Livermore, California 94551 (United States)
- LEPES-CNRS, 25 Avenue des Martyrs, Boite Postale 166, F-38042 Grenoble Cedex 9 (France)
A real-space approach based on the tight-binding approximation for studying electronic structure properties and stability and order in substitutional multicomponent alloys is presented. First, for a chemically random alloy based on a periodic lattice, we show that the coherent potential approximation equations can be solved self-consistently in real space with the same accuracy currently achieved in reciprocal space. The resulting one-electron Green function is given by a continued fraction expansion, and this analytic form can be conveniently used to determine alloy properties, and in particular the energetics. Second, combined with an orbital-peeling technique, this method allows in a very efficient way the calculation of the effective cluster interactions which enter the expression of the configurational part of the total energy for describing order-disorder phenomena in alloys. Finally, we present some applications and briefly discuss the possible extensions of this approach. {copyright} {ital 1997} {ital The American Physical Society}
- Research Organization:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 527008
- Journal Information:
- Physical Review, B: Condensed Matter, Vol. 56, Issue 4; Other Information: PBD: Jul 1997
- Country of Publication:
- United States
- Language:
- English
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