Implementing first principles calculations of defect migration in a fuel performance code for UN simulations

Journal of Nuclear Materials

Volumn 393, Issue 2, 2009, Pages 292-299

  Kotomin, E A ^a   Mastrikov, Yu A ^a   Rashkeev, S N ^b   Van Uffelen, P ^c  

^a UNIVERSITY OF LATVIA   (Latvia)

^b IDAHO NATIONAL LABORATORY   (United States)

^c JOINT RESEARCH CENTRE   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

DESIGN TOOL; EFFECT OF OXYGEN; EXPERIMENTAL DATA; FAST BREEDER REACTORS; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATION; FUEL PERFORMANCE; MIGRATION ENERGY; N VACANCY; NITRIDE FUEL; NORMAL OPERATING CONDITIONS; QUANTITATIVE AGREEMENT; SUPERCELL CALCULATIONS; THERMAL CREEP; THERMO-MECHANICAL PERFORMANCE;

BREEDER REACTORS; CREEP; DESIGN; FAST REACTORS; NITRIDES; NUCLEAR ENERGY; NUCLEAR FUELS; OXYGEN; VACANCIES;

ACTIVATION ENERGY;

EID: 68349085691     PISSN: 00223115     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jnucmat.2009.06.016     Document Type: Article

References (31)

1. Matzke Hj. Science of Advanced LMFBR Fuels (1986), North Holland, Amsterdam
2. Agarwal R., Venugopal V., and Sood D.D. J. Nucl. Mater. 270 (1999) 301
3. Hayes S.L., Thomas L.K., and Peddicord K.L. J. Nucl. Mater. 171 (1990) 271
4. Uchida M., and Ichikawa M. J. Nucl. Mater. 49 (1973) 91
5. Kurosaki K., Yano K., Yamada K., Uno M., and Yamanaka S. J. Alloy Compd. 313 (2000) 242
6. Evarestov R.A., Bandura A.V., Losev M.V., Losev E.A., Kotomin E.A., Zhukovskii Yu.F., and Bocharov D. J. Comput. Chem. 29 (2008) 2079
7. Atta-Fynn R., and Ray A.K. Phys. Rev. B 76 (2007) 115101
8. Kotomin E.A., Grimes R.W., Mastrikov Yu., and Ashley N.J. J. Phys.: Condens. Matter 19 (2007) 106208
9. Kotomin E.A., Mastrikov Yu.A., Zhukovskii Yu.F., Van Uffelen P., and Rondinella V.V. Phys. Status Solidi C4 (2007) 1193
10. Kotomin E.A., Gryaznov D., Grimes R.W., et al. Nucl. Inst. Meth. B 266 (2008) 2671
11. Kotomin E.A., and Mastrikov Yu. J. Nucl. Mater. 377 (2008) 492
12. Philibert J. Solid State Ionics 12 (1984) 321
13. Kresse G., and Hafner J. VASP the Guide (2003), University of Vienna
14. Perdew J.P., and Wang Y. Phys. Rev. B 45 (1992) 13244
15. Henkelman G., Arnaldsson A., and Jónsson H. Comput. Mater. Sci. 36 (2006) 254
16. Monkhorst H.J., and Pack J.D. Phys. Rev. B 13 (1976) 5188
17. Kotomin E.A., and Popov A.I. Nucl. Inst. Meth. B 141 (1998) 1
18. Govers K., Lemehov S., Hou M., and Verwerft M. J. Nucl. Mater. 366 (2007) 161
19. Brudevoll T., Kotomin E.A., and Christensen N.E. Phys. Rev. B 53 (1996) 7731
20. Anisimov V.I., Zaanen J., and Andersen O.K. Phys. Rev. B 44 (1991) 943
21. Liechtenstein A.I., Anisimov V.I., and Zaanen J. Phys. Rev. B 52 (1995) R5467
22. Anisimov V.I., Aryasetiawan F., and Liechtenstein A.I. J. Phys.: Condens. Matter 9 (1997) 767
23. D. Gryaznov, E. Heifets, E.A. Kotomin, Phys. Chem. Chem. Phys. (2009), doi:10.1039/b907233k.
24. Jomard G., Amadon B., Bottin F., and Torrent M. Phys. Rev. B 78 (2008) 075125
25. Castleton C.W.M., Kullgren J., and Hermansson K. J. Chem. Phys. 127 (2007) 244704
26. Dudarev S.L., Botton G.A., Savrasov S.Y., Humphreys C.J., and Sutton A.P. Phys. Rev. B 57 (1998) 1505
27. Iwasawa M., Chen Y., Kaneda Y., and Kinoshita M. Mater. Trans. 47 (2006) 2651
28. Giacovazzo C. Fundamentals of Crystallography (2002), Oxford University Press p. 420
29. Lassmann K. J. Nucl. Mater. 188 (1992) 295
30. IAEA-TECDOC-1374, Development status of metallic, dispersion and non-oxide advanced and alternative fuels for power and research reactors, September 2003, IAEA, ISBN: 92-0-110303-4, ISSN: 1011-4289.
31. Tanaka K., Maeda K., Katsuyama K., Inoue M., Iwai T., and Arai Y. J. Nucl. Mater. 327 (2004) 77