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Configuration averaging calculation of the electronic structure of alloys with arbitrary degrees of long-range order, using the lattice site distribution function

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Abstract

We present a new derivation of the t-site scattering operator in terms of the atomic distribution function over lattice sites. The operator path is presented in a form that avoids a double average (over the crystal potential and the t-site operator). In configuration averaging of an over-determined path operator one can introduce sampling coefficients of averages, making it possible to compute changes in symmetry during a structural order-disorder transition. These coefficients reflect the conformity of the atom-sublattice type to the characteristics of the single-electron energy spectrum of the alloy, averaged over the configurations. In this approach the limiting cases are automatically satisfied, and the secular equation reduces to the correct form.

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References

  1. 1.

    V. V. Nemoshkalenko and V. N. Antonov, Methods of Computational Physics in Solid State Theory. The Band Theory of Metals, [in Russian], Naukova Dumka, Kiev (1985).

  2. 2.

    A. I. Nazhalov, V. F. Fedyainova, et al., Izv. Vyssh. Uchebn. Zaved., Fiz., No. 6, 114 (1978).

  3. 3.

    A. I. Nazhalov, V. F. Nyavro, N. I. Fedyainova, et al., Izv. Vyssh. Uchebn. Zaved., Fiz., No. 7, 12 (1978).

  4. 4.

    V. E. Egorushkin and A. I. Kul'ment'ev, Izv. Vyssh. Uchebn. Zaved., Fiz., No. 12, 29 (1982).

  5. 5.

    V. E. Egorushkin and Yu. A. Khon, Electronic Theory of Alloys of Transition Metals [in Russian], Nauka, Novosibirsk (1985).

  6. 6.

    S. A. Volodin, V. I. Simakov, V. E. Egorushkin, and A. A. Thukhfatullin, Proceedings International Conference of Physics of Transition Metals. Kiev, USSR, May 31-June 3, 1988. Part 2. Kiev, Nauk. Dumka (1989), pp. 53–56.

  7. 7.

    V. S. Demidenko, A. I. Potekayev, V. I. Simakov, and S. A. Volodin, Structural Phase Transitions in Metal Systems [in Russian], Izd-vo Tomsk State University, Tomsk (1992).

  8. 8.

    S. A. Volodin and V. I. Simakov, Izv. Vyssh. Uchebn. Zaved., Fiz., No. 5, 52 (1993).

  9. 9.

    Ya. G. Khachaturyan, Theory of Phase Transitions and Structure of Solid Solutions [in Russian], Nauka, Moscow (1974).

  10. 10.

    S. A. Volodin, V. S. Demidenko, and V. I. Simakov, Phys. Met. Metall.,74, 450 (1992).

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Additional information

V. D. Kuznetsov Siberian Physicotechnical Institute, Tomsk University. Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 10, pp. 57–61, October, 1995.

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Nechayev, I.A., Simakov, V.I. & Demidenko, V.S. Configuration averaging calculation of the electronic structure of alloys with arbitrary degrees of long-range order, using the lattice site distribution function. Russ Phys J 38, 1052–1056 (1995). https://doi.org/10.1007/BF00559043

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Keywords

  • Lattice Site
  • Average Calculation
  • Correct Form
  • Secular Equation
  • Site Distribution