Toward the comparison of rare earth element and actinide behavior in materials: A computational study of Ce- And U-bearing britholites

Journal of Physical Chemistry B

Volumn 110, Issue 39, 2006, Pages 19226-19232

  Bertolus, Marjorie ^a   Defranceschi, Mireille ^b  

^a IRFM   (France)

^b DIF   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ACTINIDES; CERIUM; CHEMICAL BONDS; COMPUTATION THEORY; MOLECULAR STRUCTURE; PROBABILITY DENSITY FUNCTION; SUBSTITUTION REACTIONS; URANIUM;

APATITIC STRUCTURE; COVALENT BONDS; POSITIVE CORRELATION; STERIC EFFECTS;

RARE EARTH ELEMENTS;

EID: 33750328937     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0629083     Document Type: Article

References (26)

1. Nash, K. L. In Handbook on the Physics and Chemistry of Rare Earths; Gschneider, K. A., Eyring, L., Choppin, G. R., Lander, G. H., Eds.; North-Holland: Amsterdam, 1994; Vol. 18, p 197.
2. Ramsey, W. G.; Bibler, N. E.; Meaker, T. E. Waste Management 95, WM Symposia, 1995; Record 23828.
3. Guy, C.; Audubert, F.; Lartigue, J.-E.; Latrille, C.; Advocat, T.; Fillet, C. C. R. Phys. 2002, 3, 827.
4. Bros, R.; Carpena, J.; Sere, V.; Beltritti, A. Radiochim. Acta 1996, 74, 277.
5. Bertolus, M.; Defranceschi, M. Int. J. Quantum Chem. 2006, to be published.
6. Louis-Achille, V.; Defranceschi, M. Vide 1998, 287, 224.
7. Elliott, J. C. Structure and Chemistry of the Apatites and Other Calcium Orthophosphates, Studies in Inorganic Chemistry; Elsevier: New York, 1994.
8. Hugues, J. M.; Cameron, M.; Crowly, K. D. Am. Mineral. 1989, 74, 870.
9. Boyer, L.; Ph.D. Dissertation, Institut National Polytechnique de Toulouse, 1998.
10. Elliott, J. C. Structure and Chemistry of the Apatites and Other Calcium Orthophosphates, Studies in Inorganic Chemistry; Elsevier: New York, 1994; pp 82-94.
11. Pickard, C. J.; Winkler, B.; Chen, R. K.; Payne, M. C.; Lee, M. H.; Lin, J. S.; White, J. A.; Milman, V.; Vanderbilt, D. Phys. Rev. Lett. 2000, 85, 5122.
12. Milman, V.; Winkler, B.; White, J. A.; Pickard, C. J.; Payne, M. C.; Akhmatskaya, E. V.; Nobes, R. H. Int. J. Quantum Chem, 2000, 77, 895.
13. Castep version 4.2.1; Accelrys Inc.: San Diego, CA, 2000.
14. Payne, M. C.; Teter, M. P.; Allan, D. C.; Arias, T. A.; Joannopoulos, J. D. Rev. Mod. Phys. 1992, 64, 1045.
15. Segall, M. D.; Lindan, P. L. D.; Probert, M. J.; Pickard, C. J.; Hasnip, P. J.; Clark, S. J.; Payne, M. C. J. Phys.: Condens. Matt. 2002, 14, 2717.
16. Francis, G. P.; Payne, M. C. J. Phys.: Condens. Matter 1990, 2, 4395.
17. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188.
18. Vanderbilt, D. Phys. Rev. B 1990, 41, 7892.
19. Koelling, D. D.; Harmon, B. N. J. Phys. C: Solid State Phys. 1977, 10, 3107
20. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244.
21. Delley, B. J. Chem. Phys. 1990, 92, 508.
22. Delley, B. J. Chem. Phys. 2000, 113, 7756.
23. Delley, B. J. Chem. Phys. 1990, 92, 508.
24. Cox, J. D.; Wagman, D. D.; Medvedev, V. A. CODATA Key Values for Thermodynamics; Hemisphere: New York. 1989.
25. WebElements. http://www.webelements.com; Winter, M., Ed.; The University of Sheffield and WebElements Ltd, U.K.; 1993.
26. Guillaumont, D. J. Phys. Chem. A 2004, 108, 6893.