Predicted energies and structures associated with the mixed calcium strontium fluorapatites

Journal of Solid State Chemistry

Volumn 181, Issue 12, 2008, Pages 3287-3293

  Michie, Emily M ^a   Grimes, Robin W ^a   Fong, Shirley K ^b   Metcalfe, Brian L ^b  

^a IMPERIAL COLLEGE LONDON   (United Kingdom)

^b AWE   (United Kingdom)

Author keywords

Apatite; Computer simulation; Fluorapatite; Point defects

Indexed keywords

ALKALINE EARTH METALS; COMPUTATIONAL METHODS; CONCENTRATION (PROCESS); FORECASTING; LATTICE CONSTANTS; PHOSPHATE MINERALS; POINT DEFECTS; POSITIVE IONS; STRONTIUM;

ATOMIC SCALES; CATION SITES; COMPOSITIONAL RANGES; END MEMBERS; EXPERIMENTAL DATUMS; FLUORAPATITE; FLUORAPATITES; INTERNAL ENERGIES; LATTICE PARAMETERS; LATTICE VOLUMES; LOCAL DENSITY FUNCTIONAL;

CALCIUM;

EID: 56349123127     PISSN: 00224596     EISSN: 1095726X     Source Type: Journal    
DOI: 10.1016/j.jssc.2008.09.004     Document Type: Article

References (49)

1. McConnell D. Apatite, Its Crystal Chemistry, Mineralogy, Utilization, and Geologic and Biologic Occurances (1973), Springer, Wien
2. Li Z.Y., Lam W.M., Yang C., Xu B., Ni G.X., Abbah S.A., Cheung K.M.C., Luk K.D.K., and Lu W.W. Biomaterials 28 7 (2007) 1452-1460
3. Sugiyama S. Journal of Materials Chemistry 6 3 (1996) 459-464
4. Nriagu J.O., and Moore P.B. Phosphate Minerals (1984), Springer, Berlin, New York
5. Deer W.A., Howie R.A., and Zussman J. An Introduction to the Rock-Forming Minerals (1993), Longman Scientific & Technical
6. Donald I.W. Journal of Materials Science 32 22 (1997) 5851-5887
7. Srinivasan M., Ferraris C., and White T. Environmental Science & Technology 40 22 (2006) 7054-7059
8. El Ouenzerfi R., Cohen-Adad M.-T., Goutaudier C., and Panczer G. Solid State Ionics 176 1-2 (2005) 225-231
9. Dong Z., and White T.J. Acta Crystallographica Section B 60 2 (2004) 138-145
10. Badraoui B., Aissa A., Bigi A., Debbabi M., and Gazzano M. Journal of Solid State Chemistry 179 10 (2006) 3065-3072
11. White T.J., and ZhiLi D. Acta Crystallographica Section B 59 1 (2003) 1-16
12. Comodi P., Liu Y., Zanazzi P.F., and Montagnoli M. Physics and Chemistry of Minerals 28 4 (2001) 219-224
13. Dong Z., and White T.J. Acta Crystallographica Section B 60 2 (2004) 146-154
14. Wilson R.M., Elliott J.C., and Dowker S.E.P. Journal of Solid State Chemistry 174 1 (2003) 132-140
15. Hughes J.M., Cameron M., and Crowley K.D. American Mineralogist 76 11-12 (1991) 1857-1862
16. Hill R.G., Stamboulis A., Law R.V., Clifford A., Towler M.R., and Crowley C. Journal of Non-Crystalline Solids 336 3 (2004) 223-229
17. Rakovan J.F., and Hughes J.M. Canadian Mineralogist 38 (2000) 839-845
18. Heijligers H.J.M., Verbeeck R.M.H., and Driessens F.C.M. Journal of Inorganic & Nuclear Chemistry 41 5 (1979) 763-764
19. Andres-Verges M., Higes-Rolandi F.J., and Gonzalez-Diaz P.F. Journal of Solid State Chemistry 33 (1980) 125-126
20. Sudarsanan K., and Young R.A. Acta Crystallographica Section B 30 6 (1974) 1381-1386
21. Sudarsanan K., and Young R.A. Acta Crystallographica Section B 36 7 (1980) 1525-1530
22. Khudolozhkin V.O., Urusov V.S., and Tobelko K.I. Geochemistry International 9 (1972) 827
23. Kikuchi M., Yamazaki A., Otsuka R., Akao M., and Aoki H. Journal of Solid State Chemistry 113 2 (1994) 373-378
24. Bigi A., Falini G., Gazzano M., Roveri N., and Tedesco E. Materials Science Forum 278-2 (1998) 814-819
25. Bigi A., Boanini E., Capuccini C., and Gazzano M. Inorganica Chimica Acta 360 (2007) 1009-1016
26. Rietveld H. Acta Crystallographica 22 1 (1967) 151-152
27. Khattech I., and Jemal M. Thermochimica Acta 298 1-2 (1997) 23-30
28. Badraoui B. European Journal of Inorganic Chemistry 1864 (2002) 1870
29. Rabone J.A.L., and de Leeuw N.H. Journal of Computational Chemistry 27 (2006) 253-266
30. de Leeuw N.H. Physical Chemistry Chemical Physics 4 (2002) 3865-3871
31. de Leeuw N.H. Chemistry of Materials 14 1 (2002) 435-441
32. Peroos S., Du Z., and de Leeuw N.H. Biomaterials 27 9 (2006) 2150-2161
33. Calderín L., Stott M.J., and Rubio A. Physical Review B 67 13 (2003) 134106
34. Rulis P., Ouyang L., and Ching W.Y. Physical Review B (Condensed Matter and Materials Physics) 70 15 (2004) 155104-155108
35. Mercier P.H.J. Acta Crystallographica. Section B, Structural Science 61 (2005) 635-655
36. Segall M.D., Lindan P.J.D., Probert M.J., Pickard C.J., Hasnip P.J., Clark S.J., and Payne M.C. Journal of Physics-Condensed Matter 14 11 (2002) 2717-2744
37. Perdew J.P., Burke K., and Ernzerhof M. Physical Review Letters 77 18 (1996) 3865-3868
38. Lee I.-H., and Martin R.M. Physical Review B 56 12 (1997) 7197
39. Perdew J.P., Burke K., and Ernzerhof M. Physical Review Letters 78 7 (1997) 1396
40. Monkhorst H.J., and Pack J.D. Physical Review B 13 12 (1976) 5188
41. Ashley N.J. Journal of Materials Science 42 6 (2007) 1884-1889
42. Todorov I.T., Allan N.L., Lavrentiev M.Y., Freeman C.L., Mohn C.E., and Purton J.A. Journal of Physics: Condensed Matter 16 27 (2004) S2751
43. White T., and Lim S.C. Personal Communication (2007)
44. Swafford S.H., and Holt E.M. Solid State Sciences 4 6 (2002) 807-812
45. Pushcharovskii D.Y., Nadezhina T.N., and Khomyakov A.P. Kristallografiya 32 (1987) 891-895
46. J.-R. Martinez, C.E. Mohn, S. Stolen, N.L. Allan, Journal of Solid State Chemistry, Corrected Proof, in press.
47. Hughes J.M., Maryellen C., and Crowley K.W. American Mineralogist 74 (1989) 870-876
48. Shannon R.D. Acta Crystallographica Section A 32 Sep1 (1976) 751-767
49. Santoro A., Natali Sora I., and Huang Q. Journal of Solid State Chemistry 143 1 (1999) 69-73