The incorporation and solution of krypton in uranium dioxide: Density functional theory calculations

Computational Materials Science

Volumn 54, Issue 1, 2012, Pages 188-194

  Tian, Xiaofeng ^a   Gao, Tao ^a   Jiang, Gang ^a   He, Duanwei ^a   Xiao, Hongxing ^b  

^a SICHUAN UNIVERSITY   (China)

^b NUCLEAR POWER INSTITUTE OF CHINA   (China)

Author keywords

Density functional theory; Point defect; Solution energy; Uranium dioxide

Indexed keywords

AB INITIO CALCULATIONS; DENSITY FUNCTIONAL THEORY CALCULATIONS; DIVACANCIES; ENERGY MINIMA; PROJECTOR AUGMENTED WAVES; SCHOTTKY DEFECTS; SOLUTION ENERGY; TRAPPING SITES;

CALCULATIONS; DEFECTS; POINT DEFECTS; STOICHIOMETRY; URANIUM; URANIUM DIOXIDE;

DENSITY FUNCTIONAL THEORY;

EID: 83155191124     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2011.10.009     Document Type: Article

References (41)

1. Y. Yun, P.M. Oppeneer, H. Kim, and K. Park Acta Mater. 57 2009 1655
2. L. Van Brutzel, and E. Vincent-Aublant J. Nucl. Mater. 377 2008 522
3. K. Une, K. Nogita, S. Kashibe, and M. Imamura J. Nucl. Mater. 188 1992 65
4. S.B. Fisher, R.J. White, P.M.A. Cook, S. Bremier, R.C. Corcotan, R. Stratton, C.T. Walker, P.K. Ivison, and I.D. Palmer J. Nucl. Mater. 306 2002 153
5. A. Kotani T.Yamazaki, Prog. Theo. Phys. Suppl. 108 1992 117
6. J.C. Boettger Eur. Phys. J. B 36 2003 15
7. B.C. Frazer, G. Shirane, and D.E. Cox Phys. Rev. 140 4A 1965 A1448
8. R. Caciuffo, G. Amoretti, P. Santini, G.H. Lander, J. Kulda, and P.de V. Du Plessis Phys. Rev. B 59 1999 13892
9. A. Chartier, L. Van Brutzel, and M. Freyss Phys. Rev. B 81 2010 174111
10. P.V. Nerikar, X.Y. Liu, B.P. Uberuaga, C.R. Stanek, S.R. Phillpot, and S.B. Sinnott J. Phys. Condens. Matter 21 2009 435602
11. Y. Yun, Hanchul Kim, Heemoon Kim, and K. Park J. Nucl. Mater. 378 2008 40
12. F. Gupta, A. Pasturel, and G. Brillant J. Nucl. Mater. 385 2009 368
13. B. Dorado, M. Freyss, and G. Martin Eur. Phys. J. B 69 2009 203
14. T. Petit, G. Jomard, C. Lemaignan, B. Bigot, and A. Pasturel J. Nucl. Mater. 275 1999 119
15. T. Petit, M. Freyss, P. Garcia, P. Martin, M. Ripert, J.P. Crocombette, and F. Jollet J. Nucl. Mater 320 2003 133
16. J.P. Crocombette J. Nucl. Mater. 305 2002 29
17. G. Brillant, F. Gupta, and A. Pasturel J. Nucl. Mater. 412 2011 170
18. G. Kresse, and D. Joubert Phys. Rev. B 59 1996 1758
19. G. Kresse, and J. Furthmuller Phys. Rev. B 54 1996 11169
20. G. Kresse, and J. Furthmuller Comput. Mater. Sci. 6 1996 15
21. J. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
22. S.L. Dudarev, D.N. Manh, and A.P. Sutton Philos. Mag. B 75 1997 613
23. S.L. Dudarev, G.A. Botton, S.Y. Savrasov, Z. Szotek, W.M. Temmerman, and A.P. Sutton Phys. Status Solidi A 166 1998 429
24. R. Laskowski, G.K.H. Madsen, P. Blaha, and K. Schwarz Phys. Rev. B 69 2004 140408
25. G. Jomard, B. Amadon, F. Bottin, and M. Torrent Phys. Rev. B 78 2008 075125
26. B. Dorado, B. Amadon, M. Freyss, and M. Bertolus Phys. Rev. B 79 2009 235125
27. Y. Baer, and J. Schoenes Solid State Commun. 33 1980 885
28. F. Birch Phys. Rev. B 71 1947 809
29. J. Yu, R. Devanathan, and W.J. Weber J. Phys.: Condens. Matter. 21 2009 435401
30. D. Gryaznov, E. Heifets, and D. Sedmidubsky Phys. Chem. Chem. Phys. 12 2010 12273
31. M. Idiri, T.L. Bihan, and S. Heathman Phys. Rev. B 70 2004 14113
32. P.J. Kelly, and M.S.S. Brooks J. Chem. Soc. Faraday Trans. II 83 1987 1189
33. H.Y. Geng, Y. Chen, Y. Kaneta, and M. Kinoshita Phys. Rev. B 75 2007 054111
34. M. Freyss, T. Petit, and J.P. Crocombette J. Nucl. Mater. 347 2005 44
35. F. Gupta, G. Brillant, and A. Pasturel Philos. Mag. 87 2007 2561
36. P. Nerikar, T. Watanabe, J.S. Tulenko, S.R. Phillpot, and S.B. Sinnott J. Nucl. Mater. 384 2009 61
37. Hj. Matzke J. Chem. Soc. Faraday Trans. 2 83 1987 1121
38. R. Grimes, and C.R.A. Catlow Phil. Trans. R. Soc. Lond. A 335 1991 609
39. A.B. Lidiard J. Nucl. Mater. 19 1966 106
40. D. Gryaznov, E. Heifets, and E. Kotomin Phys. Chem. Chem. Phys. 11 2009 7241
41. R. Kikuchi Phys. Rev. 81 1951 988