First-principles calculation and experimental study of oxygen diffusion in uranium dioxide

Physical Review B - Condensed Matter and Materials Physics

Volumn 83, Issue 3, 2011, Pages

  Dorado, Boris ^a   Garcia, Philippe ^a   Carlot, Gaëlle ^a   Davoisne, Carine ^a,c   Fraczkiewicz, Mathieu ^a   Pasquet, Bertrand ^a   Freyss, Michel ^a   Valot, Carole ^a   Baldinozzi, Guido ^b   Siméone, David ^b   Bertolus, Marjorie ^a  

^a IRFM   (France)

^b CNRS   (France)

^c CNRS RS2E FR 3459   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 79551583728     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.83.035126     Document Type: Article

References (48)

1. J. Belle, J. Nucl. Mater. JNUMAM 0022-3115 10.1016/0022-3115(69)90163-9 30, 3 (1969), and references therein.
2. P. Contamin, J. J. Bacmann, and J. F. Marin, J. Nucl. Mater. JNUMAM 0022-3115 10.1016/0022-3115(72)90007-4 42, 54 (1972).
3. G. E. Murch and C. R. A. Catlow, J. Chem. Soc., Faraday Trans. 2 JCFTBS 0300-9238 10.1039/f29878301157 83, 1157 (1987), and references therein.
4. K. Kim and D. Olander, J. Nucl. Mater. JNUMAM 0022-3115 10.1016/0022-3115(81)90559-6 102, 192 (1981).
5. B. T. M. Willis, Acta Crystallogr. A ACACBN 0567-7394 10.1107/S0567739478000157 34, 88 (1978).
6. J. F. Marin and P. Contamin, J. Nucl. Mater. JNUMAM 0022-3115 10.1016/0022-3115(69)90164-0 30, 16 (1969).
7. P. Hohenberg and W. Kohn, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.136.B864 136, B864 (1964).
8. W. Kohn and L. J. Sham, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.140. A1133 140, A1133 (1965).
9. C. Adamo and V. Barone, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.478522 110, 6158 (1999).
10. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1564060 118, 8207 (2003).
11. I. D. Prodan, G. E. Scuseria, and R. L. Martin, Phys. Rev. B JCPSA6 1098-0121 10.1103/PhysRevB.76.033101 76, 033101 (2007).
12. L. Petit, A. Svane, Z. Szotek, and W. Temmerman, Science SCIEAS 0036-8075 10.1126/science.1086505 301, 498 (2003).
13. V. I. Anisimov, J. Zaanen, and O. K. Andersen, Phys. Rev. B SCIEAS 1098-0121 10.1103/PhysRevB.44.943 44, 943 (1991).
14. A. I. Liechtenstein, V. I. Anisimov, and J. Zaanen, Phys. Rev. B SCIEAS 1098-0121 10.1103/PhysRevB.52.R5467 52, R5467 (1995).
15. S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton, Phys. Rev. B SCIEAS 1098-0121 10.1103/PhysRevB.57.1505 57, 1505 (1998).
16. B. Amadon, F. Jollet, and M. Torrent, Phys. Rev. B SCIEAS 1098-0121 10.1103/PhysRevB.77.155104 77, 155104 (2008).
17. G. Jomard, B. Amadon, F. Bottin, and M. Torrent, Phys. Rev. B SCIEAS 1098-0121 10.1103/PhysRevB.78.075125 78, 075125 (2008).
18. F. Jollet, G. Jomard, B. Amadon, J. P. Crocombette, and D. Torumba, Phys. Rev. B SCIEAS 1098-0121 10.1103/PhysRevB.80.235109 80, 235109 (2009).
19. B. Dorado, B. Amadon, M. Freyss, and M. Bertolus, Phys. Rev. B SCIEAS 1098-0121 10.1103/PhysRevB.79.235125 79, 235125 (2009).
20. B. Dorado, G. Jomard, M. Freyss, and M. Bertolus, Phys. Rev. B SCIEAS 1098-0121 10.1103/PhysRevB.82.035114 82, 035114 (2010).
21. B. T. M. Willis, J. Chem. Soc., Faraday Trans. 2 JCFTBS 0300-9238 10.1039/f29878301073 83, 1073 (1987).
22. J. Philibert, Atom Movements: Diffusion and Mass Transport in Solids (Editions de Physique, Les Ulis, France, 1991), pp. 139-145.
23. E. Barsis and A. Taylor, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1667999 48, 4357 (1968).
24. E. Barsis and A. Taylor, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1668000 48, 4362 (1968).
25. C. R. A. Catlow and M. J. Norgett, J. Phys. C JPSOAW 0022-3719 10.1088/0022-3719/6/8/002 6, 1325 (1973).
26. F. A. Kröger and H. J. Vink, in Solid State Physics, edited by, F. Seitz, and, D. Turnbull, (1956), Vol. III, pp. 273-301.
27. P. Ruello, J. Am. Ceram. Soc. JACTAW 0002-7820 10.1111/j.1551-2916.2005. 00100.x 88, 604 (2005).
28. P. Garcia, M. Fraczkiewicz, C. Davoisne, B. Pasquet, G. Carlot, D. Siméone, G. Baldinozzi, and C. Petot, J. Nucl. Mater. JNUMAM 0022-3115 10.1016/j.jnucmat.2010.02.019 400, 112 (2010).
29. A. Leenaers, L. de Tollenaere, C. Delafoy, and S. V. den Berghe, J. Nucl. Mater. JNUMAM 0022-3115 10.1016/S0022-3115(02)01693-8 317, 62 (2003).
30. P. E. Blöchl, Phys. Rev. B JNUMAM 1098-0121 10.1103/PhysRevB.50. 17953 50, 17953 (1994).
31. G. Kresse and J. Hafner, Phys. Rev. B JNUMAM 1098-0121 10.1103/PhysRevB.47.558 47, 558 (1993).
32. G. Kresse and J. Furthmüller, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996).
33. G. Kresse and J. Furthmüller, Phys. Rev. B CMMSEM 1098-0121 10.1103/PhysRevB.54.11169 54, 11169 (1996).
34. G. Henkelman, B. P. Uberuaga, and H. Jonsson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1329672 113, 9901 (2000).
35. A. Kotani and T. Yamazaki, Prog. Theor. Phys. PTPSAL 0375-9687 10.1143/PTPS.108.117 108, 117 (1992).
36. G. Amoretti, A. Blaise, R. Caciuffo, J. M. Fournier, M. T. Hutchings, R. Osborn, and A. D. Taylor, Phys. Rev. B PTPSAL 1098-0121 10.1103/PhysRevB.40.1856 40, 1856 (1989).
37. R. Caciuffo, G. Amoretti, P. Santini, G. H. Lander, J. Kulda, and P. deV. Du Plessis, Phys. Rev. B PTPSAL 1098-0121 10.1103/PhysRevB.59.13892 59, 13892 (1999).
38. K. Ikushima, S. Tsutsui, Y. Haga, H. Yasuoka, R. E. Walstedt, N. M. Masaki, A. Nakamura, S. Nasu, and Y. Onuski, Phys. Rev. B PTPSAL 1098-0121 10.1103/PhysRevB.63.104404 63, 104404 (2001).
39. E. Blackburn, R. Caciuffo, N. Magnani, P. Santini, P. J. Brown, M. Enderle, and G. H. Lander, Phys. Rev. B PTPSAL 1098-0121 10.1103/PhysRevB.72. 184411 72, 184411 (2005).
40. S. B. Wilkins, R. Caciuffo, C. Detlefs, J. Rebizant, E. Colineau, F. Wastin, and G. H. Lander, Phys. Rev. B PTPSAL 1098-0121 10.1103/PhysRevB.73. 060406 73, 060406 (R) (2006).
41. P. Santini, S. Carretta, G. Amoretti, R. Caciuffo, N. Magnani, and G. H. Lander, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.81.807 81, 807 (2009), and references therein.
42. R. Laskowski, G. K. H. Madsen, P. Blaha, and K. Schwarz, Phys. Rev. B RMPHAT 1098-0121 10.1103/PhysRevB.69.140408 69, 140408 (R) (2004).
43. F. Gupta, A. Pasturel, and G. Brillant, Phys. Rev. B RMPHAT 1098-0121 10.1103/PhysRevB.81.014110 81, 014110 (2010).
44. A. B. Auskern and J. Belle, J. Nucl. Mater. JNUMAM 0022-3115 10.1016/0022-3115(61)90194-5 3, 267 (1961).
45. Z. Hadari, M. Kroup, and Y. Wolfson, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1660058 42, 534 (1971).
46. M. Baichi, C. Chatillon, G. Ducros, and K. Froment, J. Nucl. Mater. JNUMAM 0022-3115 10.1016/j.jnucmat.2005.09.001 349, 17 (2006).
47. B. Dorado, J. Durinck, P. Garcia, M. Freyss, and M. Bertolus, J. Nucl. Mater. JNUMAM 0022-3115 10.1016/j.jnucmat.2010.02.017 400, 103 (2010).
48. K. Clausen, W. Hayes, J. E. Macdonald, R. Osborn, and M. T. Hutchings, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.52.1238 52, 1238 (1984).