A computer simulation study of sodium in hexagonal tungsten trioxide
作者： J.C. Newton-Howes , A.N. Cormack
DOI: 10.1016/0022-4596(89)90244-2
关键词:
摘要: Abstract We report a computer simulation study of hexagonal tungsten trioxide and its sodium insertion compounds using static equilibrium techniques. Our model is based on previously derived interatomic potentials uses rigid ion approximation. The calculated lattice vectors are compared with experimental data. show that ions electrons in this structure predicts incommensurate ordering compositionally dependent mobility.
elsevier.com
sci-hub.se 参考文章(11)
J. F. Smith, G. C. Danielson, Sodium Diffusion in Sodium Tungsten Bronze Journal of Chemical Physics. ,vol. 22, pp. 266- 270 ,(1954) , 10.1063/1.1740049
B. Gerand, G. Nowogrocki, J. Guenot, M. Figlarz, Structural study of a new hexagonal form of tungsten trioxide Journal of Solid State Chemistry. ,vol. 29, pp. 429- 434 ,(1979) , 10.1016/0022-4596(79)90199-3
A. N. Cormack, C. R. A. Catlow, P. W. Tasker, Long-range ordering of extended defects in non-stoichiometric oxides Radiation Effects and Defects in Solids. ,vol. 74, pp. 237- 245 ,(1983) , 10.1080/00337578308218417
A. J. Mark, I. D. Raistrick, R. A. Huggins, The kinetics of the electrochemical insertion of lithium into cubic sodium tungsten bronzes Journal of The Electrochemical Society. ,vol. 130, pp. 776- 782 ,(1983) , 10.1149/1.2119802
M Sato, B H Grier, H Fujishita, S Hoshino, A R Moodenbaugh, Structural phase transitions and superconducting transition temperatures of hexagonal MxWO3 compounds Journal of Physics C: Solid State Physics. ,vol. 16, pp. 5217- 5232 ,(1983) , 10.1088/0022-3719/16/27/007
P Dickens, Thermochemistry of the cubic and hexagonal lithium tungsten bronze phases LixWO3 Solid State Ionics. ,vol. 8, pp. 291- 295 ,(1983) , 10.1016/0167-2738(83)90003-6
I.D. Raistrick, A.J. Mark, R.A. Huggins, Thermodynamics and kinetics of the electrochemical insertion of lithium into tungsten bronzes Solid State Ionics. ,vol. 5, pp. 351- 354 ,(1981) , 10.1016/0167-2738(81)90265-4
A.N. Cormack, Rachel M. Jones, P.W. Tasker, C.R.A. Catlow, Extended defect formation in oxides with the ReO3 structure, I Journal of Solid State Chemistry. ,vol. 44, pp. 174- 185 ,(1982) , 10.1016/0022-4596(82)90363-2
C. R. A. Catlow, Computer Simulation Studies of Transport in Solids Annual Review of Materials Science. ,vol. 16, pp. 517- 548 ,(1986) , 10.1146/ANNUREV.MS.16.080186.002505
C. R. A. Catlow, A. N. Cormack, F. Théobald, Structure prediction of transition‐metal oxides using energy‐minimization techniques Acta Crystallographica Section B-structural Science. ,vol. 40, pp. 195- 200 ,(1984) , 10.1107/S010876818400197X