Lattice-dynamical evaluation of atomic displacement parameters and thermodynamic functions for phenakite Be2SiO4

Physics and Chemistry of Minerals

Volumn 26, Issue 2, 1998, Pages 149-155

  Pilati, T ^a   Demartin, F ^b   Gramaccioli, C M ^b  

^a CNR   (Italy)

^b UNIVERSITY OF MILAN   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

LATTICE DYNAMICS; PHENAKITE; THERMODYNAMICS;

EID: 0032464643     PISSN: 03421791     EISSN: None     Source Type: Journal    
DOI: 10.1007/s002690050171     Document Type: Article

References (43)

1. 2O (BASH) system, with petrologic applications. Am Mineral 71:277-300
2. 3 calcite and aragonite: a quasi- harmonic calculation. Phys Chem Minerals 19:472-479
3. Dove MT, Winkler B, Leslie M., Harris MJ Salje EKH (1992) A new interatomic potential model for calcite: application to lattice dynamics studies, phase transition, and isotope fractionation. Am Mineral 77:244-250
4. Downs JW, Gibbs GV (1987) An exploratory examination of the electron density and the electrostatic potential of phenakite. Am Mineral 72:769-777
5. Downs RT, Gibbs GV, Boisen Jr MB (1990) A study of the meansquare displacement amplitudes of Si, Al, and O atoms in framework structure: evidence for rigid bonds, order, twinning, and stacking faults. Am Mineral 75:1253-1267
6. Filippini G, Gramaccioli CM, Simonetta M, Suffritti GB (1976) Lattice-dynamical application to crystallographic problems: consideration of the Brillouin-zone sampling. Acta Crystallogr A32: 259-264
7. 4. Phys Stat Sol (b) 55:143-154
8. Gramaccioli CM (1987) Spectroscopy of molecular crystals and crystallographic implications. Int Rev Phys Chem 6:337-349
9. 2). Phys Chem Minerals 13:69-78
10. 4). Phys Chem Minerals 14:426-434
11. 4. Am Mineral 71:557-568
12. Hirshfeld FL (1976) Can X-ray data distinguish bonding effects from vibrational smearing? Acta Crystallogr A32:239-244
13. Hofmeister AM, Hoering TC, Virgo D. (1987) Vibrational spectroscopy of beryllium aluminosilicates: heat capacity calculations from band assignments. Phys Chem Minerals 14:205-224
14. Iishi K (1978) Lattice dynamics of forsterite. Am Mineral 63:1198-1208
15. Johnson CK (1970a) Generalized treatments for thermal motion. In: Willis BTM (ed) Thermal neutron diffraction. Oxford University Press, Oxford, pp 132-160
16. Johnson CK (1970b) An introduction to thermal motion analysis. In: Ahmed FR (ed) Crystallographic computing. Munksgaard, Copenhagen, pp 220-226
17. Johnson CK (1980) Thermal motion analysis. In: Diamond R, Ramaseshan S, Venkatesan K (eds) Computing in crystallography. Indian Academy of Sciences, Bangalore, India, pp 14.01-14.19
18. Keskar NR, Chelikowsky JR (1995) Calculated thermodynamic properties of silica polymorphs. Phys Chem Minerals 22:233-240
19. Kieffer SW (1979a)Thermodynamics and lattice vibrations of minerals. 1. Mineral heat capacities and their relationships to simple lattice vibrational models. Rev Geophys Space Phys 17:1-19
20. Kieffer SW (1979b)Thermodynamics and lattice vibrations of minerals. 2. Vibrational characteristics of silicates. Rev Geophys Space Phys 17:20-34
21. Kieffer SW (1979c) Thermodynamics and lattice vibrations of minerals. 3. Lattice dynamics and an approximation for minerals with application to simple substances and framework silicates. Rev Geophys Space Phys 17:35-58
22. Kieffer SW (1980) Thermodynamics and lattice vibrations of minerals. 4. Application to chain and sheet silicates and orthosilicates. Rev Geophys Space Phys 18:862-886
23. Kieffer SW (1982) Thermodynamics and lattice vibrations of minerals. 5. Applications to phase equilibria, isotope fractionation and high-pressure thermodynamic properties. Rev Geophys Space Phys 20:827-849
24. Kuhs WF (1992) Generalized atomic displacements in crystallographic structure analysis. Acta Crystallogr A48:80-98
25. Patel A, Price GD, Mendelssohn MJ (1991) A computer simulation approach to modelling the structure, thermodynamics and oxygen isotope equilibria of silicates. Phys Chem Minerals 17: 690-699
26. Pilati T, Bianchi R, Gramaccioli CM (1990a) Evaluation of Coulombic lattice sums for vibrational calculations in crystals: an extension of Bertaut's method. Acta Crystallogr A46:309-315
27. Pilati T, Bianchi R, Gramaccioli CM (1990b) Evaluation of atomic displacement parameters by lattice-dynamical calculations. Efficiency in Brillouin-zone sampling. Acta Crystallogr A46:485-489
28. 4. Acta Crystallogr B46:301-311
29. 4) from vibrational spectra and transfer of empirical force fields. Acta Crystallogr B49:216-222
30. 3) and bromellite (BeO): a lattice-dynamical estimate. Acta Crystallogr A49:473-480
31. Pilati T, Demartin F, Gramaccioli CM (1994) Thermal parameters for α-quartz: a lattice-dynamical calculation. Acta Crystallogr B50:544-549
32. Pilati T, Demartin F, Gramaccioli CM (1995) Thermal parameters for minerals of the olivine group: their implication on vibrational spectra, thermodynamic functions and transferable force fields. Acta Crystallogr B51:721-733
33. Pilati T, Demartin F, Gramaccioli CM (1996a) Atomic displacement parameters for garnets: a lattice-dynamical evaluation. Acta Crystallogr B52:239-250
34. Pilati T, Demartin F, Gramaccioli CM (1996b) Lattice-dynamical evaluation of atomic displacement parameters of minerals and its implications: the example of diopside. Am Mineral 81: 811-821
35. 4 polymorphs. Acta Crystallogr B53: 82-94
36. Pilati T, Demartin F, Gramaccioli CM (1997b) Lattice-dynamical evaluation of thermodynamic properties and atomic displacement parameters for beryl using a transferable force field. Am Mineral 82:1054-1062
37. 4 and its interpretation using a transferable force field. J Phys Chem (in press)
38. 3 Acta Crystallogr, B54 (in press)
39. Price GD, Parker SC, Leslie M (1987a) The lattice dynamics of forsterite. Mineral Mag 51:157-170
40. 4 polymorphs. Phys Chem Minerals 15:181-190
41. Scheringer C (1972) A lattice-dynamical treatment of the thermal motion bond length corrections. Acta Crystallogr A28:616-619
42. Willis BTM, Pryor A W (1975) Thermal vibrations in crystallography. Cambridge University Press, Cambridge, UK
43. Winkler B, Dove MT, Leslie M (1991) Static lattice energy minimization and lattice dynamics calculations on aluminosilicate minerals. Am Mineral 76:313-331