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

Glass Physics and Chemistry

Volumn 34, Issue 1, 2008, Pages 9-18

  Eremin, N N ^a   Deyanov, R Z ^a   Urusov, V S ^a  

^a MOSCOW STATE UNIVERSITY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; MATHEMATICAL MODELS; NUMERICAL METHODS;

BINARY SYSTEMS; SUPERCELLS;

SOLID SOLUTIONS;

EID: 40749146036     PISSN: 10876596     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10720-008-1002-x     Document Type: Article

References (20)

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.
2. Urusov, V.S., Tauson, V.L., and Akimov, V.V., Geokhimiya tverdogo tela (Geochemistry of Solids), Moscow: GEOS, 1997 [in Russian].
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.
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.
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].
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].
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.
8. Gale, J.D. and Rohl, A.L., The General Utility Lattice Program, Mol. Simul., 2003, vol. 29, no. 5, pp. 291-341.
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.
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.
11. 4 Spinel with Cluster Expansion and Monte Carlo Simulation, Phys. Rev. B: Condens. Matter, 2006, vol. 73, pp. 094116-1-094116-6.
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.
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].
14. Aslanov, L.A., Struktury veshchestv (Structures of Materials), Moscow: Moscow State University, 1989 [in Russian].
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.
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].
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].
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
19. [Crystallogr. Rep. (Engl. transl.), 2008, vol. 53] (in press).
20. 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.