Energetic recoils in UO2 simulated using five different potentials

Journal of Chemical Physics

Volumn 130, Issue 17, 2009, Pages

  Devanathan, Ram ^a   Yu, Jianguo ^a   Weber, William J ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CLASSICAL MOLECULAR DYNAMICS; DAMAGE STATE; DEFECT ANNEALING; DEFECT FORMATIONS; DEFECT PRODUCTIONS; DISPLACEMENT ENERGIES; FIRST PRINCIPLES; FRENKEL PAIRS; INTERSTITIAL CLUSTERS; OPERATING CONDITIONS; PRE-MELTING TRANSITIONS; SPATIAL DISTRIBUTIONS; SUB LATTICES; VACANCY CLUSTERS;

BINDING ENERGY; DYNAMICS; MOLECULAR DYNAMICS; NUCLEAR ENERGY; NUCLEAR FUELS; SIZE DISTRIBUTION; VACANCIES;

DEFECTS;

EID: 65549095893     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3125967     Document Type: Article

References (39)

1. T. M. Osman, JOM 1047-4838 60, 10 (2008). 10.1007/s11837-008-0001-7
2. W. J. Weber, Radiat. Eff. 0033-7579 83, 145 (1984). 10.1080/ 00337578408215798
3. Hj. Matzke, P. G. Lucuta, and T. Wiss, Nucl. Instrum. Methods Phys. Res. B 0168-583X 166-167, 920 (2000). 10.1016/S0168-583X(99)00801-0
4. T. Sonoda, M. Kinoshita, I. L. F. Ray, T. Wiss, H. Thiele, D. Pellottiero, V. V. Rondinella, and Hj. Matzke, Nucl. Instrum. Methods Phys. Res. B 0168-583X 191, 622 (2002). 10.1016/S0168-583X(02)00622-5
5. J. Noirot, L. Desgranges, and J. Lemontagne, J. Nucl. Mater. 0022-3115 372, 318 (2008). 10.1016/j.jnucmat.2007.04.037
6. Hj. Matzke, Nucl. Instrum. Methods Phys. Res. B 0168-583X 116, 121 (1996). 10.1016/0168-583X(96)00021-3
7. Hj. Matzke, Nucl. Instrum. Methods Phys. Res. B 0168-583X 65, 30 (1992). 10.1016/0168-583X(92)95010-O
8. K. Govers, S. Lemehov, M. Hou, and M. Verwerft, J. Nucl. Mater. 0022-3115 366, 161 (2007). 10.1016/j.jnucmat.2006.12.070
9. K. Govers, S. Lemehov, M. Hou, and M. Verwerft, J. Nucl. Mater. 0022-3115 376, 66 (2008). 10.1016/j.jnucmat.2008.01.023
10. N. D. Morelon, D. Ghaleb, J. M. Delaye, and L. Van Brutzel, Philos. Mag. 1478-6435 83, 1533 (2003). 10.1080/1478643031000091454
11. L. Van Brutzel, J. M. Delaye, D. Ghaleb, and M. Rarivomanantsoa, Philos. Mag. 1478-6435 83, 4083 (2003). 10.1080/14786430310001616081
12. L. Van Brutzel, M. Rarivomanantsoa, and D. Ghaleb, J. Nucl. Mater. 0022-3115 354, 28 (2006). 10.1016/j.jnucmat.2006.01.020
13. L. Van Brutzel and M. Rarivomanantsoa, J. Nucl. Mater. 0022-3115 358, 209 (2006). 10.1016/j.jnucmat.2006.07.009
14. M. Stan, J. C. Ramirez, P. Cristea, S. Y. Hu, C. Deo, B. P. Uberuaga, S. Srivilliputhur, S. P. Rudin, and J. M. Wills, J. Alloys Compd. 0925-8388 444-445, 415 (2007). 10.1016/j.jallcom.2007.01.102
15. J. F. Ziegler, J. P. Biersack, and U. Littmark, The Stopping and Range of Ions in Matter (Pergamon, New York, 1985).
16. J. K. Fink, J. Nucl. Mater. 0022-3115 279, 1 (2000). 10.1016/S0022- 3115(99)00273-1
17. G. V. Lewis and C. R. A. Catlow, J. Phys. C 0022-3719 18, 1149 (1985). 10.1088/0022-3719/18/6/010
18. C. B. Basak, A. K. Sengupta, and H. S. Kamath, J. Alloys Compd. 0925-8388 360, 210 (2003). 10.1016/S0925-8388(03)00350-5
19. T. Arima, S. Yamasaki, Y. Inagaki, and K. Idemitsu, J. Alloys Compd. 0925-8388 400, 43 (2005). 10.1016/j.jallcom.2005.04.003
20. E. Yakub, C. Ronchi, and D. Staicu, J. Chem. Phys. 0021-9606 127, 094508 (2007). 10.1063/1.2764484
21. K. Yamada, K. Kurosaki, M. Uno, and S. Yamanaka, J. Alloys Compd. 0925-8388 307, 10 (2000). 10.1016/S0925-8388(00)00806-9
22. E. Yakub and C. Ronchi, private communication (December 2007).
23. See EPAPS Document No. E-JCPSA6-130-032918 for the five composite potentials in ASCII tabular form spanning the range from 0.01 to 10 Å. For more information on EPAPS, see http://www.aip.org/pubservs/epaps.html.
24. W. Smith and T. R. Forester, J. Mol. Graphics 0263-7855 14, 136 (1996). 10.1016/S0263-7855(96)00043-4
25. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, A. DiNola, and J. R. Haak, J. Chem. Phys. 0021-9606 81, 3684 (1984). 10.1063/1.448118
26. S. W. DeLeeuw, J. W. Perram, and E. R. Smith, Proc. R. Soc. London, Ser. A 0950-1207 373, 27 (1980). 10.1098/rspa.1980.0135
27. M. J. Castiglione and P. A. Madden, J. Phys.: Condens. Matter 0953-8984 13, 9963 (2001). 10.1088/0953-8984/13/44/311
28. T. Ichinomiya, B. P. Uberuaga, K. E. Sickafus, Y. Nishiura, M. Itakura, Y. Chen, Y. Kaneta, and M. Kinoshita, J. Nucl. Mater. 0022-3115 384, 315 (2009). 10.1016/j.jnucmat.2008.12.040
29. C. R. A. Catlow, Proc. R. Soc. London, Ser. A 0950-1207 353, 533 (1977). 10.1098/rspa.1977.0049
30. A. S. Dworkin and M. A. Bredig, J. Phys. Chem. 0022-3654 63, 413 (1967).
31. A. S. Dworkin and M. A. Bredig, J. Phys. Chem. 0022-3654 72, 1277 (1968). 10.1021/j100850a035
32. R. Devanathan and W. J. Weber, J. Mater. Res. 0884-2914 23, 593 (2008). 10.1557/jmr.2008.0104
33. D. J. Bacon and T. D. de la Rubia, J. Nucl. Mater. 0022-3115 216, 275 (1994). 10.1016/0022-3115(94)90016-7
34. R. S. Averback, J. Nucl. Mater. 0022-3115 216, 49 (1994). 10.1016/0022-3115(94)90006-X
35. J. Soullard and A. Alamo, Radiat. Eff. 0033-7579 38, 133 (1978). 10.1080/00337577808233216
36. J. Soullard, J. Nucl. Mater. 0022-3115 135, 190 (1985). 10.1016/0022-3115(85)90077-7
37. C. R. A. Catlow, Proc. R. Soc. London, Ser. A 0950-1207 364, 473 (1978). 10.1098/rspa.1978.0213
38. A. Gray-Weale and P. Madden, J. Phys. Chem. B 1089-5647 108, 6634 (2004). 10.1021/jp038026a
39. M. J. Gillan, J. Phys. C 0022-3719 19, 3391 (1986). 10.1088/0022-3719/19/ 18/012