Prediction of transport properties of new functional materials based on lanthanum-strontium cuprates: Molecular mechanics calculations

Russian Journal of Electrochemistry

Volumn 44, Issue 12, 2008, Pages 1359-1365

  Ivanov Shits, A K ^a   Mazo, G N ^b   Savvin, S N ^b   Putilin, S N ^b   Samokhin, A S ^b  

^a SHUBNIKOV INSTITUTE OF CRYSTALLOGRAPHY   (Russian Federation)

^b MOSCOW STATE UNIVERSITY   (Russian Federation)

Author keywords

Lanthanum strontium cuprates; Molecular dynamics; Oxygen diffusion

Indexed keywords

ALKALINE EARTH METALS; COPPER COMPOUNDS; COPPER OXIDES; CRYSTAL STRUCTURE; DIFFUSION; DIFFUSION IN GASES; LANTHANUM; LANTHANUM ALLOYS; MATERIALS PROPERTIES; MATERIALS SCIENCE; MECHANICS; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULAR OXYGEN; NONMETALS; OXYGEN; QUANTUM CHEMISTRY; SOLID SOLUTIONS; STRONTIUM; THERMAL EXPANSION; THERMAL SPRAYING; TRANSPORT PROPERTIES;

ANIONIC TRANSPORTS; CALCULATED VALUES; CALCULATION DATUMS; COMPLEX OXIDES; EXPANSION COEFFICIENTS; EXPERIMENTAL DATUMS; FUNCTIONAL MATERIALS; IONIC TRANSPORTS; LATTICE CELLS; MICROSCOPIC LEVELS; MOLECULAR DYNAMICS METHODS; MOLECULAR MECHANICS CALCULATIONS; NEW MATERIALS; OXYGEN DIFFUSION; OXYGEN IONS; SOLID STATE IONICS; THERMO MECHANICALS;

DYNAMICS;

EID: 58149489047     PISSN: 10231935     EISSN: 16083342     Source Type: Journal    
DOI: 10.1134/S1023193508120082     Document Type: Article

References (28)

1. H.-C. Yu K.-Z. Fung 2003 Mater. Res. Bull. 38 231
2. H. Kanai J. Mizusaki H. Tagawa S. Hoshiyama K. Hirano K. Fujita M. Tezuka T. Hashimoto 1997 J. Solid State Chem. 131 150
3. E.J. Opila H.L. Tuller 1994 J. Am. Ceram. Soc. 77 2727
4. M.-Y. Su E.A. Cooper C.E. Elsbernd T.O. Mason 1990 J. Am. Ceram. Soc. 73 3453
5. D.J.L. Hong D.M. Smyth 1992 J. Solid State Chem. 97 427
6. J.M. Longo P.M. Raccah 1973 J. Solid State Chem. 6 526
7. B. Grande H. Müller-Buschbaum 1977 Z. Anorg. Allg. Chem. 428 120
8. J. Maier G. Pfundtner 1991 Adv. Mater. 3 292
9. D.J.L. Hong D.M. Smyth 1993 J. Solid State Chem. 102 250
10. Savvin, S.N., Cand. Sci. (Chem.) Dissertation, Moscow: MGU, 2005.
11. E.J. Opila G. Pfundtner J. Maier H.L. Tuller B.J. Wuensch 1992 Mater. Sci. Eng., B. 13 165
12. L. Shen P.A. Salvador T.O. Mason 1994 J. Am. Ceram. Soc. 77 81
13. Riz, A., In: "Fizicheskie metody issledovaniya i svoistva neorganicheskikh soedinenii" (Physical Research Methods and Properties of Inorganic Compounds), Moscow: "Mir", 1970.
14. N. Nguyen J. Choisnet M. Hervieu B. Raveau 1981 J. Solid State Chem. 39 120
15. W. Smith I.T. Todorov M. Leslie 2005 Z. Kristallogr. 220 563
16. V.N. Popov 1995 J. Phys.: Condens. Matter 7 1625
17. S.L. Chaplot 1990 Phys. Rev. B 42 2149
18. S.L. Chaplot W. Reichardt L. Pintschovius N. Pyka 1995 Phys. Rev. B 52 7230
19. H.J.C. Berendsen J.P.M. Postma W.F. Van Gusteren A. Di Nola J.R. Haak 1984 J. Chem. Phys. 81 3684
20. G.N. Mazo S.N. Savvin Yu.A. Dobrovol'skii L.S. Leonova 2005 Elektrokhimiya 41 516 [Russ. J. Elektrochem. (Engl. Transl.), vol. 41, p. 448]
21. G.N. Mazo S.N. Savvin A.M. Abakumov I. Khadermann Yu.A. Dobrovol'skii L.S. Leonova 2007 Elektrokhimiya 43 459 [Russ. J. Elektrochem. (Engl. Transl.), vol. 43, p. 436]
22. Hadermann, J., Perez, O., Creon, N., Michel, C., and Hervieu, M., J. Mater. Chem., vol. 17, p. 2344.
23. Rapaport, D.C., The Art of Molecular Dynamics Simulation, Cambridge: Cambridge Univ. Press, 2004.
24. Allen, M.P. and Tildesley, D.J., Computer Simulation of Liquids, Oxford: Clarendon Press, 1991.
25. H.H. Wang U. Geiser R.J. Thorn K.D. Carlson M.A. Beno M.R. Monaghan T.J. Allen R.B. Proksch D.L. Stupka W.K. Kwok G.W. Crabtree J.M. Williams 1987 Inorg. Chem. 26 1190
26. J.B. Goodenough G. Demazeau M. Pouchard P. Hagenmuller 1973 J. Solid State Chem. 8 325
27. Gurevich, Yu.Ya. and Kharkats, Yu.I., Superionnye provodniki (Superionic Conductors), Moscow: Nauka, 1992.
28. S.N. Savvin G.N. Mazo A.K. Ivanov-Schitz 2005 Defect and Diffusion Forum 242-244 27