Glass Physics and Chemistry

, Volume 34, Issue 1, pp 9–18 | Cite as

Choice of the supercell with the optimum atomic configuration in simulation of disordered solid solutions



Different methods currently employed for choosing and analyzing model configurations of binary systems with isomorphous substitution in the sublattice were considered. A new more efficient algorithm was proposed for determining the most disordered atomic configuration of an arbitrary composition for a cell with any size. The algorithm was implemented in the form of a computer program which makes it possible to approach the most optimum topology of the arrangement of solid solution components over atomic positions. The program was tested using a number of binary systems and can be recommended for ab initio calculations and simulation with semiempirical methods. Moreover, this approach can be used to decompose complex experimental spectra of isomorphous mixtures which are difficult to interpret without recourse to model concepts regarding the local structure of multicomponent systems.


Solid Solution Optimum Topology Glass Physic Semiempirical Method Substitutional Solid Solution 
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  1. 1.
    Mott, N.F. and Littleton, M.J., Conduction in Polar Crystals: I. Electrolytic Conduction in Solid Salts, Trans. Faraday Soc., 1938, vol. 34, pp. 485–495.CrossRefGoogle Scholar
  2. 2.
    Urusov, V.S., Tauson, V.L., and Akimov, V.V., Geokhimiya tverdogo tela (Geochemistry of Solids), Moscow: GEOS, 1997 [in Russian].Google Scholar
  3. 3.
    Tepesh, P.D., Kohan, A.F., Garbulsky, G.D., Ceder, C., Stokes, H.T., Boyer, L.L., Mehl, M.J., Burton, B.P., Cho, K., and Joannopoulos, J., A Model to Compute the Phase Diagrams in Oxides with Empirical or First Principals Energy Method and Application to the Solubility Limits in the CaO-MgO System, J. Am. Ceram. Soc., 1996, vol. 79, pp. 2033–2046.CrossRefGoogle Scholar
  4. 4.
    Urusov, V.S., Comparison of Semi-Empirical and Ab-Initio Calculations of the Mixing Properties of MO-M’O Solid Solutions, J. Solid State Chem., 2000, vol. 153, pp. 357–364.CrossRefGoogle Scholar
  5. 5.
    Urusov, V.S., Petrova, T.G., and Eremin, N.N., Computer Simulation of the Properties of MgO-CaO Solid Solutions with Allowance for the Short-Range Order, Dokl. Akad. Nauk, 2002, vol. 387, no. 2, pp. 191–195 [Dokl. Phys. (Engl. transl.), 2002, vol. 47, no. 11, pp. 811–814].Google Scholar
  6. 6.
    Urusov, V.S., Petrova, T.G., and Eremin, N.N., Simulation of the Local Structure and Properties of the CaO-SrO and SrO-BaO Solid Solutions, Dokl. Akad. Nauk, 2003, vol. 392, no. 1, pp. 1–6 [Dokl. Phys. (Engl. transl.), 2003, vol. 48, no. 9, pp. 469–473].Google Scholar
  7. 7.
    Königstein, M., Corá, F., and Catlow, C.R.A., An Ab-Initio Hartree-Fock Study of the Enthalpies of Mixing of MgO-MnO, NiO-MnO, and CaO-MnO Solid Solutions, J. Solid State Chem., 1998, vol. 137, no. 2, pp. 261–275.CrossRefGoogle Scholar
  8. 8.
    Gale, J.D. and Rohl, A.L., The General Utility Lattice Program, Mol. Simul., 2003, vol. 29, no. 5, pp. 291–341.CrossRefGoogle Scholar
  9. 9.
    Dovesi, R., Saunders, V.R., Roetti, C., Causa, M., Harrison, M.M., Orlando, R., and Apra, E., CRYSTAL95 User’s Manual, University of Turin (Italy), CCLRC Daresbury Laboratory (United Kingdom), 1996.Google Scholar
  10. 10.
    Marten, T., Olovsson, W., Simak, S.I., and Abrikosov, I.A., Ab-Initio Study of Disorder Broadening of Core Photoemission Spectra of Cu-Pd and Ag-Pd Alloys, Phys. Rev. B: Condens. Matter, 2005, vol. 72, pp. 054210-1–054210-7.CrossRefGoogle Scholar
  11. 11.
    Seko, A., Yuge, K., Oba, F., Kuwabara, A., and Tanaka, I., First-Principles Study of Cation Disordering in MgAl2O4 Spinel with Cluster Expansion and Monte Carlo Simulation, Phys. Rev. B: Condens. Matter, 2006, vol. 73, pp. 094116-1–094116-6.Google Scholar
  12. 12.
    Abrikosov, I.A., Simak, S.I., Johansson, B., Ruban, A.V., and Skriver, H.L., Locally Self-Consistent Green’s Function Approach to the Electronic Structure Problem, Phys. Rev. B: Condens. Matter, 1997, vol. 56, no. 15, pp. 9319–9334.CrossRefGoogle Scholar
  13. 13.
    Urusov, V.S., Eremin, N.N., Petrova, T.G., and Talis, R.A., Computer Simulation of the Structures and Properties of Binary Oxide Solid Solutions with a Corundum Structure, in Trudy IV Natsional’noi kristallokhimicheskoi konferentsii (Proceedings of the Fourth National Conference on Crystal Chemistry, Chernogolovka, Moscow oblast, Russia, 2006), Chernogolovka, 2006 p. 238 [in Russian].Google Scholar
  14. 14.
    Aslanov, L.A., Struktury veshchestv (Structures of Materials), Moscow: Moscow State University, 1989 [in Russian].Google Scholar
  15. 15.
    Blatov, V.A. and Serezhkin, V.N., Order and Topology in Systems with Many Particles, Acta Crystallogr., Sect. A: Found. Crystallogr., 1997, vol. 53, pp. 144–160.CrossRefGoogle Scholar
  16. 16.
    Borisov, S.V., Klevtsova, R.F., Magarill, S.A., Pervukhina, N.V., and Podberezskaya, N.V., Experimental Crystallography from the Atomic to Supramolecular Scale, Zh. Strukt. Khim., 2002, vol. 43, no. 4, pp. 664–670 [J. Struct. Chem. (Engl. transl.), 2002, vol. 43, no. 4, pp. 615–621].Google Scholar
  17. 17.
    Urusov, V.S., Eremin, N.N., and Talis, R.A., Computer Atomistic Simulation of the Local Structure, Properties of Mixing, and Stability of Corundum-Eskolaite, Corundum-Hematite, and Hematite-Eskolaite Solid Solutions, in Sbornik tezisov mezhdunarodnoi konferentsii “Spektroskopiya i kristallokhimiya mineralov” (Extended Abstracts of Papers of the International Conference “Spectroscopy and Crystal Chemistry of Minerals,” Yekaterinburg, Russia, 2007), Yekaterinburg, 2007, pp. 106–107 [in Russian].Google Scholar
  18. 18.
    Eremin, N.N., Talis, R.A., and Urusov, V.S., Computer Simulation of the Local Structure, Properties of Mixing, and Stability of Substitutional Binary Oxide Solid Solutions in the Corundum-Eskolaite-Hematite System, Kristallografiya, 2008, vol. 53 [Crystallogr. Rep. (Engl. transl.), 2008, vol. 53] (in press).Google Scholar
  19. 19.
    Urusov, V.S., Petrova, T.G., Leonenko, E.V., and Eremin, N.N., Computer Simulation of the Local Structure, Properties, and Stability of the Halite NaCl-Sylvite KCl Solid Solution, Vestn. Mosk. Univ., Ser. 4: Geol., 2007, no. 2, pp. 58–63.Google Scholar

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© Pleiades Publishing, Ltd. 2008

Authors and Affiliations

  1. 1.Faculty of GeologyLomonosov Moscow State UniversityLeninskie gory, MoscowRussia

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