Strain-field effects on the formation and migration energies of self interstitials in α-Fe from first principles

Physical Review B - Condensed Matter and Materials Physics

Volumn 81, Issue 9, 2010, Pages

  Chen, Zhengzheng ^a   Kioussis, Nicholas ^a   Ghoniem, Nasr ^b   Seif, Dariush ^b  

^a CALIFORNIA STATE UNIVERSITY   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77954889055     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.81.094102     Document Type: Article

References (54)

1. T. Diaz de la Rubia, H. M. Zbib, T. A. Khraishi, B. D. Wirth, M. Victoria, and M. J. Caturla, Nature (London) 406, 871 (2000). 10.1038/35022544
2. B. L. Eyre and A. F. Bartlett, Philos. Mag. 12, 261 (1965). 10.1080/14786436508218869
3. B. L. Eyre and A. F. Bartlett, J. Nucl. Mater. 47, 143 (1973). 10.1016/0022-3115(73)90096-2
4. M. T. Robinson, J. Nucl. Mater. 216, 1 (1994). 10.1016/0022-3115(94) 90003-5
5. C. Domain and C. S. Becquart, Phys. Rev. B 65, 024103 (2001). 10.1103/PhysRevB.65.024103
6. C. C. Fu, F. Willaime, and P. Ordejón, Phys. Rev. Lett. 92, 175503 (2004). 10.1103/PhysRevLett.92.175503
7. D. A. Terentyev, T. P. C. Klaver, P. Olsson, M.-C. Marinica, F. Willaime, C. Domain, and L. Malerba, Phys. Rev. Lett. 100, 145503 (2008). 10.1103/PhysRevLett.100.145503
8. J. Marian, B. D. Wirth, A. Caro, B. Sadigh, G. R. Odette, J. M. Perlado, and T. Diaz de la Rubia, Phys. Rev. B 65, 144102 (2002). 10.1103/PhysRevB.65. 144102
9. Yu. N. Osetsky, A. Serra, and V. Priego, J. Nucl. Mater. 276, 202 (2000). 10.1016/S0022-3115(99)00179-8
10. B. D. Wirth, G. R. Odette, D. Maroudas, and G. E. Lucas, J. Nucl. Mater. 276, 33 (2000). 10.1016/S0022-3115(99)00166-X
11. D. A. Terentyev, L. Malerba, and M. Hou, Phys. Rev. B 75, 104108 (2007). 10.1103/PhysRevB.75.104108
12. P. Ehrhart, K. H. Robrock, and H. R. Schober, in Physics of Radiation Effects in Crystals, edited by, R. A. Johnson, and, A. N. Orlov, (Elsevier, Amsterdam, 1986), p. 63.
13. G. J. Ackland, D. J. Bacon, A. F. Calder, and T. Harry, Philos. Mag. A 75, 713 (1997). 10.1080/01418619708207198
14. B. J. Lee, M. I. Baskes, H. Kim, and Y. K. Cho, Phys. Rev. B 64, 184102 (2001). 10.1103/PhysRevB.64.184102
15. F. Willaime, C. C. Fu, M. C. Marinica, and J. Dalla Torre, Nucl. Instrum. Methods Phys. Res. B 228, 92 (2005). 10.1016/j.nimb.2004.10.028
16. V. Gavini, Phys. Rev. Lett. 101, 205503 (2008). 10.1103/PhysRevLett.101. 205503
17. J. Marian, B. D. Wirth, J. M. Perlado, G. R. Odette, and T. Diaz de la Rubia, Phys. Rev. B 64, 094303 (2001). 10.1103/PhysRevB.64.094303
18. K. Arakawa, M. Hatanaka, E. Kuramoto, K. Ono, and H. Mori, Phys. Rev. Lett. 96, 125506 (2006). 10.1103/PhysRevLett.96.125506
19. J. Marian, B. D. Wirth, and J. M. Perlado, Phys. Rev. Lett. 88, 255507 (2002). 10.1103/PhysRevLett.88.255507
20. W. G. Wolfer and M. Ashkin, Scr. Metall. Mater. 7, 1175 (1973).
21. E. J. Savino, Philos. Mag. 36, 323 (1977). 10.1080/14786437708244937
22. C. N. Tomé, H. A. Cecatto, and E. J. Savino, Phys. Rev. B 25, 7428 (1982) 10.1103/PhysRevB.25.7428
23. E. J. Savino and C. N. Tomé, J. Nucl. Mater. 108-109, 405 (1982). 10.1016/0022-3115(82)90509-8
24. C. H. Woo, J. Nucl. Mater. 120, 55 (1984). 10.1016/0022-3115(84)90170-3
25. M. J. Chen and Y. M. Sheu, Appl. Phys. Lett. 89, 161908 (2006). 10.1063/1.2362980
26. M. J. Aziz, Y. Zhao, Hans-J. Gossmann, S. Mitha, S. P. Smith, and D. Schiferl, Phys. Rev. B 73, 054101 (2006). 10.1103/PhysRevB.73.054101
27. C. P. Flynn, Point Defects and Diffusion (Clarendon Oxford, London, 1972).
28. P. H. Dederichs and K. Schroeder, Phys. Rev. B 17, 2524 (1978). 10.1103/PhysRevB.17.2524
29. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (R) (1993). 10.1103/PhysRevB.47.558
30. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
31. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 80, 891 (1998). 10.1103/PhysRevLett.80.891
32. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994). 10.1103/PhysRevB.50. 17953
33. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976). 10.1103/PhysRevB.13.5188
34. D. Iotova, N. Kioussis, and S. P. Lim, Phys. Rev. B 54, 14413 (1996). 10.1103/PhysRevB.54.14413
35. M. J. Gillan, J. Phys.: Condens. Matter 1, 689 (1989). 10.1088/0953-8984/1/4/005
36. A. Ramasubramaniam (private communication).
37. R. Siems, Phys. Status Solidi 30, 645 (1968). 10.1002/pssb.19680300226
38. C. Teodosiu, Elastic Models of Crystal Defects (Springer-Verlag, New York, 1982).
39. M. J. Aziz, Appl. Phys. Lett. 70, 2810 (1997). 10.1063/1.119066
40. M. S. Daw, W. Windl, and M. Laudon, in Proceedings of the International Conference on Computational Nanoscience and Nanotechnology, edited by, M. Laudon, and, B. Romanowicz, (Computational Publications, Boston, 2001), p. 96.
41. G. Ho, M. Ong, K. Caspersen, and E. Carter, Phys. Chem. Chem. Phys. 9, 4951 (2007). 10.1039/b705455f
42. S. Mukherjee, R. Cohen, and O. Gülseren, J. Phys.: Condens. Matter 15, 855 (2003). 10.1088/0953-8984/15/6/312
43. C. Kittel, Introduction to Solid State Physics, 6th ed. (Wiley, New York, 1987).
44. We did not show results of 〈100〉 SIA because using Ackland04 potential (Ref.) 〈100〉 becomes unstable and rotates to 〈100〉.
45. G. J. Ackland, M. I. Mendelev, D. J. Srolovitz, S. Han, and A. V. Barashev, J. Phys.: Condens. Matter 16, S2629 (2004). 10.1088/0953-8984/16/27/ 003
46. R. E. Stoller, G. R. Odette, and B. D. Wirth, J. Nucl. Mater. 251, 49 (1997). 10.1016/S0022-3115(97)00256-0
47. B. J. Lee, B. D. Wirth, J. H. Shim, J. Kwon, S. C. Kwon, and J. H. Hong, Phys. Rev. B 71, 184205 (2005). 10.1103/PhysRevB.71.184205
48. S. Han, L. A. Zepeda-Ruiz, G. J. Ackland, R. Car and D. J. Srolovitz, Phys. Rev. B 66, 220101 (R) (2002). 10.1103/PhysRevB.66.220101
49. S. N. Sun, N. Kioussis, S. P. Lim, A. Gonis, and W. H. Gourdin, Phys. Rev. B 52, 14421 (1995). 10.1103/PhysRevB.52.14421
50. Z. Z. Chen and C. Y. Wang, Phys. Rev. B 72, 104101 (2005). 10.1103/PhysRevB.72.104101
51. B. D. Wirth, G. R. Odette, D. Maroudas, and G. E. Lucas, J. Nucl. Mater. 244, 185 (1997). 10.1016/S0022-3115(96)00736-2
52. G. Henkelman, G. Jóhannesson, and H. Jónsson, in Theoretical Methods in Condensed Phase Chemistry, edited by, S. D. Schwartz, (Springer-Verlag, Berlin, 2002), p. 272.
53. J. C. Hamilton and S. M. Foiles, Phys. Rev. B 65, 064104 (2002). 10.1103/PhysRevB.65.064104
54. 3 respectively, of the migration paths shown in Fig. 7.