Effect of impurity and alloying elements on Zr grain boundary strength from first-principles computations

Journal of Nuclear Materials

Volumn 404, Issue 2, 2010, Pages 121-127

  Christensen, M ^a   Angeliu, T M ^b   Ballard, J D ^b   Vollmer, J ^b   Najafabadi, R ^b   Wimmer, E ^a  

^a Materials Design Inc   (United States)

^b Knolls Atomic Power Laboratory   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALLOY ELEMENT; COMMERCIAL FUELS; COMPUTATIONAL RESULTS; DENSITY-FUNCTIONAL APPROACH; DRIVING FORCES; FIRST-PRINCIPLES; GRAIN BOUNDARY ELEMENT; GRAIN-BOUNDARY STRENGTH; SEGREGATION ENERGIES; SEPARATE EFFECTS; TEST RESULTS; TWIST GRAIN BOUNDARY; ZIRCALOY CLADDING;

ALLOYING ELEMENTS; CADMIUM ALLOYS; CESIUM; CHROMIUM; GRAIN BOUNDARIES; HAFNIUM; SEGREGATION (METALLOGRAPHY); SURFACE SEGREGATION; TELLURIUM COMPOUNDS; TIN; ZIRCONIUM;

GRAIN SIZE AND SHAPE;

EID: 77955708636     PISSN: 00223115     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jnucmat.2010.07.012     Document Type: Article

References (29)

1. R. Adamson, PCI details and models, in: R. Adamson (Ed.). Pellet-Cladding Interaction (PCI and PCMI), ZIRAT-11 Special Topic Report, ANT International, Sweden, October 2006, pp. 2-1-2-110.
2. P.S. Sidky J. Nucl. Mater. 256 1998 1 17
3. J.C. Wood J. Nucl. Mater. 45 1972/73 105 122
4. B. Cox J. Nucl. Mater. 172 1990 249 292
5. P. Hofmann, and J. Spino J. Nucl. Mater. 114 1983 50 65
6. J.R. Wu, A.J. Freeman, and G.B. Olson Science 265 1994 376
7. W.T. Geng, A.J. Freeman, R. Wu, C.B. Geller, and J.E. Raynolds Phys. Rev. B 60 1999 7149
8. G.A. Young Jr., R. Najafabadi, W. Strohmayer, D.G. Baldrey, W.L. Hamm, J. Harris, J. Sticht, E. Wimmer, An atomistic modeling study of alloying element, impurity element, and transmutation products on the cohesion of a nickel ∑5 {0 0 1} twist grain boundary, in: 11th International Conference on Environmental Degradation of Materials in Nuclear Power Systems - Water Reactors, Stevenson, Washington, August 10-14 2003.
9. W. Zhang, J.R. Smith, X.-G. Wang, and A.G. Evans Phys. Rev. B 67 2003 245414
10. M. Christensen, and G. Wahnstrom Acta Mater. 52 2004 2199
11. M. Christensen, and G. Wahnstrom Int. J. Refract. Metal. Hard Mater. 24 2006 80
12. Hohenberg, and W. Kohn Phys. Rev. 136 1964 B864
13. W. Kohn, and L.J. Sham Phys. Rev. 140 1965 Al 133
14. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
15. P.E. Blochl Phys. Rev. B 50 1994 17953
16. G. Kresse, and J. Hafner Phys. Rev. B 47 1993 558
17. G. Kresse, and J. Furthmuller Phys. Rev. B 54 1996 11169
18. G. Kresse, and J. Furthmuller Comput. Mater. Sci. 6 1996 15
19. G. Kresse, and D. Joubert Phys. Rev. B 59 1999 J758
20. MedeA 2.3, Materials Design, Inc., Angel Fire, NM, 2007.
21. R.B. Russel J. Appl. Phys. 24 1953 232
22. P. Blochl, O. Jepsen, and O.K. Andersen Phys. Rev. B 49 1994 16223
23. S.K. Kwon, Z. Nabi, K. Kadas, L. Vitos, J. Kollar, B. Johansson, and R. Ahuja Phys. Rev. B 72 2005 235423
24. P. Villars (Editor-in-chief), File Binaries Edition, Version 1.0, ASM International, 2002.
25. W.T. Grubb, and M.H. Morgan III Am. Soc. Test. Mater. 1979 145 154
26. P. Hofmann, and J. Spino J. Nucl. Mater. 102 1981 117 134
27. M. Christensen, T.M. Angeliu, J.D. Ballard, J. Vollmer, R. Najafabadi, E. Wimmer, in: Proceedings of TOP FUEL 2009, French Nuclear Energy Society, Paper 2165, 2009.
28. M. Balooch, and D.R. Olander J. Electrochem. Soc. 130 1983 151 157
29. W. Kesternich J. Nucl. Mater. 127 1985 153 160