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Molecular Simulation Volume 3, 1989 - Issue 1-3: Industrial Applications of Molecular Simulation—Part II
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Original Articles

Molecular Dynamics Simulation of the Fast Ion Conductor δ-Bi2o3

D. A. MacDónaill Department of Chemistry, Trinity College, Dublin 2, Republic of Ireland
,
P. W. M. Jacobs Department of Chemistry, The University of Western Ontario, London, Ontario, Canada, N6A 5B7
&
Z. A. Rycerz Department of Chemistry, The University of Western Ontario, London, Ontario, Canada, N6A 5B7
Pages 155-165 | Received 01 Apr 1988, Accepted 01 Sep 1988, Published online: 23 Sep 2006

References

  • Harwig , H. A. and Gerards , A. G. 1978 . “Electrical Properties of the α, β, γ, and δ Phases of Bismuth Sesquioxide” . J. Solid State Chem. , 26 : 265
  • Takahashi , T. and Iwahara , H. 1978 . “Oxide Ion Conductors Based on Bismuth Sesquioxide” . Mat. Res. Bull. , 13 : 1447
  • Harwig , H. A. and Gerards , A. G. 1979 . “The Polymorphism of Bismuth Sesquioxide” . Thermochim. Acta , 28 : 121
  • Fuda , K. , Kishio , K. , Yamauchi , S. and Fueki , K. 1985 . “17O NMR Relaxation Study of δ-Bi2O3“ . Solid State Commun , 53 : 83
  • Medernach , J. W. and Snyder , R. L. 1978 . “Powder Diffraction Patterns and Structures of the Bismuth Oxides” . J. Amer. Ceram. Soc. , 61 : 494 and references therein
  • Battle , P. D. , Catlow , C. R. A. , Heap , J. W. and Moroney , L. M. 1986 . “The Structure of the Oxide Ion Conductor (Bi2O3)1-x(Y2O3)x as a Function of x and Temperature” . J, Solid State Chem , 63 : 8
  • Shuk , P. and Mobius , H.-H. 1985 . “überführungszahlen und elektrische Leitfähigkeit von Modifikationen des Bi2O3“ . Z. Phys. Chem. (Leipzig) , 266 : 9
  • De Wit , J. H. W. , Honders , T. and Broers , G. H. J. 1979 . “The Relation between the Thermoelectric Power and Fast Ion Conduction in δ-Bi2O3“ ” . In “Fast Ion Transport in Solids” , Edited by: Vashishta , P. , Mundy , J. N. and Shenoy , G. K. 657 – 660 . Amsterdam : North-Holland .
  • Zeqiri , B. 1984 . “Thermoelectric Power Studies of Fluorite Crystals” , Ph.D. thesis Canterbury, , U. K. : University of Kent .
  • Jacobs , P. W. M. and MacDonaill , D. A. 1987 . “Computational Studies of δ-Bi2O3. I. Disorder” . Solid State Ionics , 23 : 279
  • Jacobs , P. W. M. and MacDonaill , D. A. 1987 . “Computational Studies of δ-Bi2O3. II. Charge Migration” . Solid State Ionics , 23 : 295
  • Jacobs , P. W. M. and MacDonaill , D. A. 1987 . “Computational Studies of δ-Bi2O3 III. A Comparative Study of Static Lattice Models” . Solid State Ionics , 23 : 307
  • Norgett , M. J. 1974 . “A General Formulation of the Problem of Calculating The Energies of Lattice Defects in Ionic Crystals” AERE Harwell Report R 7650
  • Mott , N. F. and Littleton , M. J. 1938 . “Conduction in Polar Crystals. I. Electrolytic Conduction in Solid Salts” . Trans. Farad. Soc. , 34 : 485
  • Jacobs , P. W. M. , Rycerz , Z. A. and Mac Donaill , D. A. to be published
  • Anastasiou , N. and Fincham , D. 1982 . “Programs for the Dynamic Simulation of Liquids and Solids II. MDIONS: Rigid Ions Using the Ewald Sum” . Comp. Phys. Commun , 25 : 159
  • Jacobs , P. W. M. and Mac Donaill , D. A. 1987 . “Dynamic Computer Simulations of the Fast Ion Conductor δ-Bi2O3“ . Cryst. Latt. Def. and Amorph. Mat. , 15 : 325
  • Mac Donaill , D. A. unpublished work, details available on request
  • Gattow , G. and Schröder , H. 1962 . “Die Kristallstruktur der Hochtemperaturmodifikation von Wis- mut(III)-oxid (δ-Bi2O3)” . Z. anorg. allg. Chem. , 318 : 176
  • Levin , E. M. and Roth , R. S. 1964 . “Polymorphism of Bismuth Sesquioxide. I. Pure Bi2O3“ . J. Res. NBS-A , 68A : 189
  • Mac Donaill , D. A. and Jacobs , P. W. M. to be published
  • Moscinski , J. and Jacobs , P. W. M. 1985 . “Computer Simulation of Defect Motion in Model Normal and ‘Fast Ion’ Conductors II. SrCl2“ . Proc. Roy. Soc. Lond. A , 398 : 173
  • Jacobs , P. W. M. , Mac Donaill , D. A. and Cormack , A. N. 1987 . “On the Structure of Bismuth Sesquioxide” . Adv. Ceram. , 23 : 307
  • Tsubaki , M. and Koto , K. 1984 . “Superstructures and Phase Transitions of Bi2O3“ . Mat Res. Bull. , 19 : 1613

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