Comparison of empirical interatomic potentials for iron applied to radiation damage studies

Journal of Nuclear Materials

Volumn 406, Issue 1, 2010, Pages 19-38

  Malerba, L ^a   Marinica, M C ^b   Anento, N ^c   Bjorkas C ^d   Nguyen, H ^e   Domain, C ^f   Djurabekova, F ^d   Olsson, P ^f   Nordlund, K ^d   Serra, A ^c   Terentyev, D ^a   Willaime, F ^b   Becquart, C S ^e  

^a BELGIAN NUCLEAR RESEARCH CENTRE   (Belgium)

^b SERVICE DE RECHERCHES DE MÉTALLURGIE PHYSIQUE   (France)

^c UNIVERSITAT POLITÈCNICA DE CATALUNYA   (Spain)

^d UNIVERSITY OF HELSINKI   (Finland)

^e UNIVERSITÉ LILLE 1   (France)

^f EDF R AND D   (France)

Author keywords

[No Author keywords available]

Indexed keywords

BEST CHOICE; FUNDAMENTAL PROPERTIES; INTERATOMIC POTENTIAL; IRON POTENTIAL; SCIENTIFIC COMMUNITY; SELF-INTERSTITIAL ATOM CLUSTER; SEMI-EMPIRICAL INTERATOMIC POTENTIAL;

RADIATION DAMAGE;

DENSITY FUNCTIONAL THEORY;

EID: 77957868728     PISSN: 00223115     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jnucmat.2010.05.017     Document Type: Article

References (95)

1. M.I. Mendelev, S. Han, D.J. Srolovitz, G.J. Ackland, D.Y. sun, and M. Asta Philos. Mag. 83 2003 3977
2. M.S. Daw, and M.I. Baskes Phys. Rev. B 29 1984 6443
3. C. Domain, and C.S. Becquart Phys. Rev. B 65 2001 024103
4. F. Willaime, C.C. Fu, M.C. Marinica, and J. Dalla Torre Nucl. Instrum. Methods B 192 2005 228
5. C. Domain, and G. Monnet Phys. Rev. Lett. 95 2005 215506
6. G.J. Ackland, M.I. Mendelev, D.J. Srolovitz, S. Han, and A.V. Barashev J. Phys.: Condens. Matter 16 2004 S2642
7. D. Terentyev, C. Lagerstedt, P. Olsson, K. Nordlund, J. Wallenius, C.S. Becquart, and L. Malerba J. Nucl. Mater. 351 2006 65
8. D. Terentyev, L. Malerba, and M. Hou Phys. Rev. B 75 2007 104018
9. D. Terentyev, L. Malerba, D.J. Bacon, and Yu.N. Osetsky J. Phys.: Condens. Matter 19 2007 456211
10. C. Björkas, and K. Nordlund Nucl. Instrum. Methods Phys. Res. B. 259 2007 853 860
11. M.-C. Marinica, and F. Willaime Solid State Phenom. 129 2007 67
12. D. Terentyev, T.P.C. Klaver, P. Olsson, M.-C. Marinica, F. Willaime, C. Domain, and L. Malerba Phys. Rev. Lett. 100 2008 145503
13. For NPC see also: F. Gao, D.J. Bacon, Yu.N. Osetsky, P.E.J. Flewitt, and T.A. Lewis J. Nucl. Mater. 276 2000 213
14. D. Terentyev, and L. Malerba J. Nucl. Mater. 377 2008 141
15. D. Terentyev, L. Malerba, P. Klaver, and P. Olsson J. Nucl. Mater. 382 2008 126
16. D. Terentyev, D.J. Bacon, and Yu.N. Osetsky J. Phys.: Condens. Matter 20 2008 445007
17. A. Caro, D.A. Crowson, and M. Caro Phys. Rev. Lett. 95 2005 075702
18. P. Olsson, J. Wallenius, C. Domain, K. Nordlund, and L. Malerba Phys. Rev. B 72 2005 214119
19. R.C. Pasianot, and L. Malerba J. Nucl. Mater. 360 2007 118
20. G. Bonny, R.C. Pasianot, and L. Malerba Model. Simulat. Mater. Sci. Eng. 17 2009 025010
21. G. Bonny, R.C. Pasianot, N. Castin, and L. Malerba Philos. Mag. 89 2009 3531
22. D.J. Hepburn, and G.J. Ackland Phys. Rev. B 78 2008 165115
23. S. Dudarev, and P.M. Derlet J. Phys.: Condens. Matter 17 2005 7097 (case study II)
24. C.-C. Fu, F. Willaime, and P. Ordejón Phys. Rev. Lett. 92 2004 175503
25. G.J. Ackland, D.J. Bacon, A.F. Calder, and T. Harris Philos. Mag. A 75 1997 713
26. M. Pelfort, Yu.N. Osestky, and A. Serra Philos. Mag. 81 2001 803
27. J. Marian, B.D. Wirth, J.M. Perlado, G.R. Odette, and T. Díaz de la Rubia Phys. Rev. B 64 2001 094303
28. J. Marian, B.D. Wirth, A. Caro, B. Sadigh, G.R. Odette, J.M. Perlado, and T. Díaz de la Rubia Phys. Rev. B 65 2002 144102
29. J. Marian, B.D. Wirth, and J.M. Perlado Phys. Rev. Lett. 88 2002 255507
30. M.A. Puigvi, Yu.N. Osetsky, and A. Serra Philos. Mag. 83 2003 857
31. M.A. Puigvi, Yu.N. Osetsky, and A. Serra Mater. Sci. Eng. A 365 2004 101
32. Yu.N. Osetsky, and D.J. Bacon Model Simulat. Mater. Sci. Eng. 11 2003 427
33. Yu.N. Osetsky, and D.J. Bacon J. Nucl. Mater. 323 2003 268
34. Yu.N. Osetsky, D.J. Bacon, Z. Rong, and B.N. Singh Philos. Mag. Lett. 84 2004 745
35. Z. Rong, V. Mohles, D.J. Bacon, and Yu.N. Osetsky Philos. Mag. 85 2005 171
36. Z. Rong, Yu.N. Osetsky, and D.J. Bacon Philos. Mag. 85 2005 1473
37. Z. Rong, D.J. Bacon, and Yu.N. Osetsky Mater. Sci. Eng. A 400-401 2005 378
38. M. Müller, P. Erhart, and K. Albe J. Phys.: Condens. Matter 19 2007 326220
39. G. Simmons, and H. Wang Single Crystal Elastic Constants and Calculated Aggregate Properties: A Handbook 1971 MIT Press Cambridge
40. C. Kittel Introduction to Solid State Physics sixth ed. 1987 John Wiley and Sons, Inc. New York, Chichester, Brisbane, Toronto, Singapore
41. E.G. Moroni, G. Kresse, J. Hafner, and J. Furthmüller Phys. Rev. B 56 1997 15629
42. T. Kraft, M. Methfessel, M. van Schilfaarde, and M. Scheffler Phys. Rev. B 47 1993 9862
43. W. Bendick, and W. Pepperhof Acta Metall. 30 1982 679
44. J.A. Rayne, and B.S. Chandrasekhar Phys. Rev. B 122 1961 1714
45. B.N. Brockhouse, H.E. Abou-Helal, and E.D. Hallman Solid State Commun. 5 1967 211
46. C.J. Smithells Metals Reference Book 1967 Butterwoths London
47. D.R. Lide, Handbook of Chemistry and Physics 85th ed. 2004 CRC Press Boca Raton, FL
48. P. Van Zwol, P.M. Derlet, H. Van Swygenhoven, and S.L. Dudarev Surf. Sci. 601 16 2007 3512
49. E. Lopasso, M. Caro, A. Caro, and P.E.A. Turchi Phys. Rev. B 68 2003 214205
50. F. Ercolessi, A Molecular Dynamics Primer, Spring College in Computational Physics, ICTP, Trieste, June 1997. .
51. G. Kresse, and J. Hafner Phys. Rev. B 47 1993 558
52. G. Kresse, and J. Hafner Phys. Rev. B 49 1994 14251
53. G. Kresse, and J. Furthmüller Phys. Rev. B 54 1996 11169
54. G. Kresse, and J. Furthmüller Comput. Mater. Sci. 6 1996 15
55. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
56. P.E. Blöchl Phys. Rev. B 50 1994 17953
57. G. Kresse, and D. Joubert Phys. Rev. B 59 1999 1758
58. D. Vanderbilt Phys. Rev. B 41 1990 7892
59. G. Kresse, and J. Hafner J. Phys.: Condens. Mater. 6 1996 8245
60. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, and C. Fiolhais Phys. Rev. B 46 1992 6671
61. K. Nordlund, and R.S. Averback Phys. Rev. Lett. 80 1998 4201
62. H.E. Schaefer, K. Maier, M. Weller, D. Herlach, A. Seeger, and J. Diehl Scripta Metall. 11 1977 803
63. L.D. Schepper, D. Segers, L. Dorikens-Vanpraet, M. Dorikens, G. Knuyt, L.M. Stals, and P. Moser Phys. Rev. B 27 1983 5257
64. P. Olsson, C. Domain, and J. Wallenius Phys. Rev. B 75 2007 014110
65. P. Ehrhart, K.H. Robrock, and H.R. Schober R.A. Johnson, A.N. Orlov, Physics of Radiation Effects in Crystals 1986 Elsevier Amsterdam 63
66. C.S. Becquart, and C. Domain Nucl. Instrum. Methods Phys. Res. B 202 2003 44
67. C.-C. Fu, J. Dalla Torre, F. Willaime, J.-L. Bocquet, and A. Barbu Nature Mater. 4 2005 68
68. F.G. Djurabekova, L. Malerba, C. Domain, and C. Becquart Nucl. Instrum. Methods Phys. Res. B 255 2007 47
69. G. Henkelman, G. Jóhannesson, and H. Jónsson S.D. Schwartz, Progress on Theoretical Chemistry and Physics 2000 Kluwer Academic Publishers 269
70. G. Mills, and H. Jónsson Phys. Rev. Lett. 72 1994 1124
71. G. Mills, H. Jónsson, and G. Schenter Surf. Sci. 324 1995 305
72. F. Djurabekova, L. Malerba, R.C. Pasianot, and P. Olsson Philos. Mag. 90 2010 2585
73. A. Vehanen, P. Hautojärvi, J. Johansson, J. Yli-Kauppila, and P. Moser Phys. Rev. B 25 1982 762
74. L.J. Cuddy Acta Metall. 16 1968 23
75. T. Tabata Scripta Metall. 14 1983 1317
76. H. Wollenberger R. Cahn, P. Haasen, Physical Metallurgy vol. 2 1996 North-Holland
77. S.M.J. Gordon, S.D. Kenny, and R. Smith Phys. Rev. B 72 2005 214104
78. V. Hivert, R. Pichon, H. Bilger, P. Bichon, J. Verdone, D. Dautreppe, and P. Moser J. Phys. Chem. Solids 31 1970 1843
79. J. Verdone, W. Chambron, and P. Moser Phys. Status Solidi B 61 1974 K41
80. S. Takaki, J. Fuss, H. Kugler, U. Dedek, and H. Schultz Radiat. Eff. 79 1983 87
81. F. Gao, G. Henkelman, W.J. Weber, L.R. Corrales, and H. Jónsson Nucl. Instrum. Methods Phys. Res. B 202 2003 1
82. Yu.N. Osetsky, and A. Serra Defect Diffus. Forum 143-147 1997 155
83. B.L. Eyre, and A.F. Bartlett Philos. Mag. 12 1965 261
84. L. Malerba, G.J. Ackland, C.S. Becquart, G. Bonny, C. Domain, S. Dudarev, C.-C. Fu, D. Hepburn, M.C. Marinica, P. Olsson, R.C. Pasianot, J.M. Raulot, F. Soisson, D. Terentyev, E. Vincent, and F. Willaime Ab initio calculations and interatomic potentials for iron and iron alloys: achievements within the FP6/perfect project J. Nucl. Mater. 406 2010 7
85. V. Vitek Cryst. Lattice Defects 5 1974 1
86. F. Kroupa Czech. J. Phys. B 10 1960 284
87. S.L. Dudarev, R. Bullough, and P.M. Derlet Phys. Rev. Lett. 100 2008 135503
88. K. Nordlund, J. Wallenius, and L. Malerba Nucl. Instrum. Methods Phys. Res. B 246 2006 322
89. F. Maury, M. Biget, P. Vajda, A. Lucasson, and P. Lucasson Phys. Rev. B 14 1976 5303
90. G. Wallner, M.S. Anand, L.R. Greenwood, M.A. Kirk, W. Mansel, and W. Waschkowski J. Nucl. Mater. 152 1988 146
91. Annual Book of ASTM Standard E693-94, vol. 12.02, 1994.
92. C.H.M. Broeders, and A.Yu. Konobeyev J. Nucl. Mater. 328 2004 197
93. C.S. Becquart, C. Domain, A. Legris, and J.C. Van Duysen J. Nucl. Mater. 280 2000 73
94. L. Malerba J. Nucl. Mater. 351 2006 28
95. M.W. Finnis, and J.E. Sinclair Philos. Mag. A 50 1984 45