Approaches to modelling the behaviour of ceramics and minerals

Phase Transitions

Volumn 61, Issue 1-4 SEC. B, 1997, Pages 1-17

  Dove, Martin T ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

Ceramics; Computer simulations; Minerals; Order disorder; Rigid unit modes

Indexed keywords

BOND STRENGTH (CHEMICAL); CERAMIC MATERIALS; COMPUTER SIMULATION; ELECTRONIC STRUCTURE; MINERALS; ORDER DISORDER TRANSITIONS;

RIGID UNIT MODES;

ATOMIC PHYSICS;

EID: 0030689420     PISSN: 01411594     EISSN: None     Source Type: Journal    
DOI: 10.1080/01411599708223726     Document Type: Article

References (46)

1. Ackland, G.J. and M.C. Warren (1997) Soft-mode phase transitions from first principles. Phase Transitions, 61, 215-223.
2. Bertram, U.C., V. Heine, M. Leslie and G.D. Price (1990) Computer modelling of Al/ Si ordering in sillimanite. Physics and Chemistry of Minerals, 17, 326-333.
3. Bragg, W.L. and E.J. Williams (1934) The effect of thermal agitation on atomic arrangement in alloys. Proceedings of the Royal Society A, 145, 699-729.
4. Carpenter, M.A, A. Putnis, A. Navrotsky and J.D.C. McConnell (1983) Enthalpy effects associated with Al, Si ordering in anhydrous Mg-cordierite. Geochimica et Cosmochlmica Acta, 47, 899-906.
5. Dove, M.T. (1993) Introduction to Lattice Dynamics. Cambridge University Press, Cambridge.
6. Dove, M.T. (1997a) Silicates and soft modes. In Amorphous Insulators and Semi-conductors: Proceedings of NATO ASI, eds Thorpe, M.F. and Mitkova, M.I. (Kluwer, Dordrecht) pp. 349-383.
7. Dove, M.T. (1997b) Theory of displacive phase transitions in minerals. American Mineralogist, 82, 213-244.
8. Dove, M.T., A.P. Giddy and V. Heine (1992) On the application of mean-field and Landau theory to displacive phase transitions. Ferroelectrics, 136, 33-49.
9. Dove, M T.. T. Cool, D.C. Palmer, A. Putnis, E.K.H. Salje and B. Winkler (1993a) On the role of Al-Si ordering in the cubic-tetragonal phase transition in leucite. American Mineralogist, 78, 486-492.
10. Dove, M.T., A.P. Giddy and V Heine (1993b) Rigid unit mode model of displacive phase transitions in framework silicates. Transactions of the American Crystallographic Association, 27, 65-74
11. Dove, M.T, V Heine and K.D. Hammonds (1995) Rigid unit modes in framework silicates. Mineralogical Magazine, 59, 629-639.
12. 29Si MAS-NMR data. American Mineralogist, 81, 39-44.
13. 8 feldspar solid solutions. American Mineralogist, 82, 8-15.
14. Dove, M.T., S. Thayaparam, V. Heine and K.D. Hammonds (1996a) The phenomenon of low Al-Si ordering temperatures in aluminosilicate framework structures. American Mineralogist, 81, 349-362.
15. 2 tridymite: calculations and electron diffraction. Physics and Chemistry of Minerals, 23, 55-61.
16. Dove, M.T., M. Gambhir, K.D. Hammonds, V. Heine and A.K.A. Pryde (1996c) Distortions of framework structures. Phase Transitions, 58, 121-143.
17. Dove, M.T., D.A. Keen, A.C. Hannon and I.P. Swainson (1997) Direct measurement of the Si-O bond length and orientational disorder in, β-cristobalite, Physics and Chemistry of Minerals (in press).
18. Evans, D.L. and S.V. King (1966) Random network model of vitreous silica. Nature, 212, 1353-1354.
19. Gambhir, M., V. Heine and M.T. Dove (1997) A one-parameter model of a rigid unit structure. Phase Transitions, 61, 125-139.
20. Giddy, A.P., M T. Dove, G.S. Pawly and V. Heine (1993) The determination of rigid unit modes as potential soft modes for displacive phase transitions in framework crystal structures. Acta Crystallographica A, 49, 697-703
21. Hammonds, K D., M.T. Dove, A.P. Giddy, B. Winkler and V. Heine (1994) CRUSH: A FORTRAN program for the analysis of the rigid unit mode spectrum of a framework structure. American Mineralogist, 79, 1207-1209.
22. Hammonds, K.D., M.T. Dove, A.P. Giddy, B. Winkler and V. Heine (1996) Rigid unit phonon modes and structural phase transitions in framework silicates. American Mineralogist, 81, 1057-1079.
23. Hammonds, K D., V. Heine and M T. Dove (1997) Insights into zeolite behaviour from the Rigid Unit Mode Model, Phase Transitions, 61, 155-172
24. 2. Physics and Chemistry of Minerals, 17, 554-562.
25. Heine, V., M T. Dove, A. De Vita, J. Ortega and E. Myers (1997) Computational studies of Si/Al ordering in aluminosilicate tetrahedral framework structures. Phase Transitions, 61, 51-66.
26. Keen, D.A. (1997) Refining disordered structural models using reverse Monte Carlo methods: application to vitreous silica. Phase Transitions, 61, 109-124
27. Loewenstein, W. (1954) The distribution of aluminium in the tetrahedra of silicates and aluminates. American Mineralogist, 39, 92-96.
28. 8 Science, 272, 90-92.
29. McConnell, J.D.C. (1997) Ab initio studies on water related species in quartz and their role in weakening under stress. Phase Transitions, 61, 19-39.
30. Palmer, D.C., M.T. Dove, R.M. Ibberson and B M. Powell (1997) Structural behavior, crystal chemistry and phase transitions in substituted leucites: high-resolution on neutron powder diffraction. American Mineralogist, 82, 16-30
31. Payne, M.C. (1997) The future of the total energy pseudopotential technique and its application to minerals. Phase Transitions, 61, 41-49.
32. Phillips, B.L., R.J. Kirkpatrick and M.A. Carpenter (1992) Investigation of short-range Al, Si order in synthetic anorthite by Si-29 MAS NMR spectroscopy. American Mineralogist, 77, 484-194.
33. 7. Journal of Physics. Condensed Matter, 8, 10973-10982.
34. 8. Phase Transitions, 61, 141-153.
35. Putnis, A. and R.A. Angel (1985) Al, Si ordering in cordierite using "magic angle spinning" NMR. II: Models of Al, Si order from NMR data. Physics and Chemistry of Minerals, 12, 217-222.
36. 29 spectra of synthetic cordierites. Physics and Chemistry of Minerals, 12, 211-216.
37. Redfern, S.A.T., M.T. Dove and D.R.R. Wood (1997) Static lattice simulation of feldspar solid solutions: ferroelastic instabilities and order/disorder. Phase Transitions, 61, 173-194
38. Schmahl, W.W., I.P. Swainson, M.T Dove and A Graeme-Barber (1992) Landau free energy and order parameter behaviour of the α-β phase transition in cristobalite. Zeitschrift für Kristallographie, 201, 125-145.
39. Shah, R., J D. Gale and M.C. Payne (1997) The active sites of microporous solid acid catalysts. Phase Transitions, 61, 67-81.
40. Swainson, I.P and M.T. Dove (1993) Low-frequency floppy modes in, β-cristobalite Physical Review Letters, 71, 193-196
41. Swainson, I.P. and M.T. Dove (1995) Molecular dynamics simulation of α- and β-cristobalite. Journal of Physics. Condensed Matter, 7, 1771-1788.
42. Thayaparam, S., M T. Dove and V Heine (1994) A computer simulation study of Al/ Si ordering in gehlenite and the paradox of low transition temperature. Physics and Chemistry of Minerals, 21, 110-116.
43. Thayaparam, S., V. Heine, M.T. Dove and K. Hammonds (1995) A computational study of Al/Si ordering in cordierite. Physics and Chemistry of Minerals, 23, 127-139.
44. Vinograd, V.L. (1997) Simulation of ordered cationic distributions in alummosilicates using stochastic processes. Phase Transitions, 61, 225-252.
45. Wicks, J.D., R.L. McGreevy and L. Börjesson (1997) A network problem: modelling alkali-silicate glasses with RMC. Phase Transitions, 61, 195-213.
46. Winkler, B., M.T. Dove and M. Leslie (1991) Static lattice energy minimisation and lattice dynamics calculations on aluminosilicate minerals. American Mineralogist, 76, 313-331.