Evaluation of domain models for β-cristobalite from the pair distribution function

Journal of Physics Condensed Matter

Volumn 22, Issue 12, 2010, Pages

  Cope, Elizabeth R ^a   Dove, Martin T ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC CONFIGURATION; CRISTOBALITE PHASE; CRISTOBALITES; DOMAIN MODEL; EXPERIMENTAL DATA; HIGH TEMPERATURE; PAIR DISTRIBUTION FUNCTIONS; REVERSE MONTE CARLO; RIGID UNIT MODES; STRUCTURAL DISORDERS;

COMPUTER SIMULATION; SILICA; SILICATE MINERALS;

DISTRIBUTION FUNCTIONS;

EID: 77949368562     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/22/12/125401     Document Type: Article

References (31)

1. Peacor D R 1973 High-temperature single-crystal study of cristobalite inversion Z. Kristallogr. 138 274-98
2. 4 Phil. Mag. 31 1391-401
3. Schmahl W W, Swainson I P, Dove M T and Graeme-Barber A 1992 Landau free energy and order parameter behaviour of the α/β phase transition in cristobalite Z. Kristallogr. 201 125-45
4. Pluth J J, Smith J V and Faber J 1985 Crystal structure of low cristobalite at 10, 293, and 473 K: variation of framework geometry with temperature J. Appl. Phys. 57 1045-9
5. Dove M T, Keen D A, Hannon A C and Swainson I P 1997 Direct measurement of the Si-O bond length and orientational disorder in the high-temperature phase of cristobalite Phys. Chem. Miner. 24 311-7
6. Tucker M G, Squires M P, Dove M T and Keen D A 2001 Dynamic structural disorder in cristobalite: neutron total scattering measurement and reverse Monte Carlo modelling J. Phys.: Condens. Matter 13 403-23
7. Barrera G D, Bruno J A O, Barron T H K and Allan N L 2005 Negative thermal expansionmal expansion J. Phys.: Condens. Matter 17 R217-52
8. Cope E R and Dove M T 2007 Pair distribution functions calculated from interatomic potential models using the general utility lattice program J. Appl. Crystallogr. 40 125-30
9. Nieuwenkamp W 1937 On the structure of β cristobalite Z. Kristallogr. 96 454-8
10. 2 Phys. Chem. Miner. 17 554-62
11. 2 Phys. Rev. B 72 165410
12. Arasa C, Busnengo H F, Salin A and Sayos R 2008 Classical dynamics study of atomic oxygen sticking on the β-cristobalite (100) surface Surf. Sci. 602 975-85
13. Swainson I P and Dove M T 1993 Low-frequency floppy modes in β-cristobalite Phys. Rev. Lett. 71 193-6
14. Hammonds K D, Dove M T, Giddy A P, Heine V and Winkler B 1996 Rigid-unit phonon modes and structural phase transitions in framework silicates Am. Mineral. 81 1057-79
15. 2 J. Appl. Crystallogr. 21 458-65
16. Bourova E and Richet P 1998 Quartz and cristobalite: high-temperature cell parameters and volumes of fusion Geophys. Res. Lett. 25 2333-6
17. 2 cristobalite and quartz Phys. Chem. Miner. 26 484-95
18. Swainson I P, Dove M T and Palmer D C 2003 Infrared and Raman spectroscopy studies of the α-β phase transition in cristobalite Phys. Chem. Miner. 30 353-65
19. Zhang M and Scott J F 2007 Raman studies of oxide minerals: a retrospective on cristobalite phases J. Phys.: Condens. Matter 19 275201
20. Tucker M G, Dove M T and Keen D A 2001 Application of the reverse Monte Carlo method to crystalline materials J. Appl. Crystallogr. 34 630-8
21. Wells S A, Dove M T, Tucker M G and Trachenko K 2002 Real-space rigid-unit-mode analysis of dynamic disorder in quartz, cristobalite and amorphous silica J. Phys.: Condens. Matter 14 4645-57
22. 2 Mineral. Mag. 64 569-76
23. 2 cristobalite Phys. Rev. B 78 054117
24. Keen D A 2001 A comparison of various commonly used correlation functions for describing total scattering J. Appl. Crystallogr. 34 172-7
25. Chung J S and Thorpe M F 1999 Local atomic structure of semiconductor alloys using pair distribution functions. II Phys. Rev. B 59 4807-12
26. Howells W S and Hannon A C 1999 LAD, 1982-1998: the first ISIS diffractometer J. Phys.: Condens. Matter 11 9127-38
27. Tucker M G, Dove M T and Keen D A 2001 MCGRtof: Monte Carlo G(r) with resolution corrections for time-of-flight neutron diffractometers J. Appl. Crystallogr. 34 780-2
28. Gale J D and Rohl A L 2003 The general utility lattice program (GULP) Mol. Simul. 29 291-341
29. 2 J. Chem. Soc.-Chem. Commun. 19 1271-3
30. Monkhorst H J and Pack J D 1976 Special points for Brillouin-zone integrations Phys. Rev. B 13 5188-92
31. Toby B H and Egami T 1992 Accuracy of pair distribution function-analysis applied to crystalline and non crystalline materials Acta Crystallogr. A 48 336-46