Recent advances in point defect studies driven by density functional theory

Defect and Diffusion Forum

Volumn 233-234, Issue , 2004, Pages 77-86

  Legris, Alexandre ^a  

^a UNIVERSITÉ LILLE 1   (France)

Author keywords

Density Functional Theory; Diffusion; Dilute Interstitial Alloys; Intermetallics; Interstitials; Point Defects; Pure Metals; Vacancies

Indexed keywords

ALUMINUM; APPROXIMATION THEORY; COMPUTER SIMULATION; DIFFUSION; INTERMETALLICS; PROBABILITY DENSITY FUNCTION; SOLID SOLUTIONS;

DENSITY FUNCTIONAL THEORY; DILUTE INTERSTITIAL ALLOYS; INTERSTITIALS; PURE METALS; VACANCIES;

POINT DEFECTS;

EID: 17044386996     PISSN: 10120386     EISSN: 16629507     Source Type: Journal    
DOI: 10.4028/www.scientific.net/ddf.233-234.77     Document Type: Article

References (70)

1. P. Hohenberg and W. Kohn: Phys. Rev. Vol. 136 (1964), p. 864.
2. W. Kohn and L. J. Sham: Phys. Rev. Vol. 140 (1965), p. 1133.
3. W. Kohn: Rev. Mod. Phys. Vol. 71 (1999), p. 1253.
4. G. Mills, H. Jonsson, G. K. Schenter: Surf. Science Vol. 324 (1995), p. 305.
5. G. H. Vineyard: J. Phys. Chem. Solids Vol. 3 (1957), p. 121.
6. X. Gonze and C. Lee: Phys. Rev. B Vol. 55 (1997), p. 10 355.
7. P. Umari, X. Gonze and A. Pasquarello: Phys. Rev. B Vol. 69 (2004), p. 235102.
8. W. Frank, C. Elsässer and M. Fähnle: Phys. Rev. Letters Vol. 74 (1995), p. 1791
9. R. Car and M. Parrinello: Phys. Rev. Letters Vol. 55 (1985), p. 2471.
10. G. Kresse and J. Hafner: Phys. Rev. B Vol. 55 (1997), p. 7539.
11. G. A. de Wijs, G. Kresse and M. J. Gillan: Phys. Rev. B Vol. 57 (1998), p. 8223.
12. F. Ercolessi and J. Adams: Europhys. Lett. Vol. 26 (1994), p. 583.
13. J. L. Bocquet, G. Brébec and Y. Limoge: Physical Metallurgy Vol.1 p.385, (North-Holland, Amsterdam 1983)
14. M. Gilder and D. Lazarus, Phys. Rev. B Vol. 11, (1975), p. 4916
15. A. Seeger and H. Mehrer: Vacancies and Interstitials in metals, (North-Holland, Amsterdam 1970)
16. A. Dafano and G. Jacucci: Phys. Rev. Letters Vol. 39 (1977), p. 950.
17. J. M. Sanchez and D. de Fontaine: Phys. Rev. Letters Vol. 35 (1975), p. 227.
18. R. D. Hatcher, R. Zeller, and P. H. Dederichs: Phys. Rev. B Vol. 19 (1979), p. 5083.
19. W. Frank, U. Breier, C. Elsässer and M. Fähnle: Phys. Rev. B Vol. 48 (1993), p. 7676.
20. W. Frank, U. Breier, C. Elsässer and M. Fähnle: Phys. Rev. Letters Vol. 77 (1996), p. 518
21. V. Schott, M. Fähnle and P. A. Madden: J. Phys.: Condens. Matter Vol. 12 (2000), p. 1171.
22. A. Satta, F. Willaime and S. de Gironcoli: Phys. Rev. B Vol. 57 (1998), p. 11 184.
23. A. Satta, F. Willaime and S. de Gironcoli: Phys. Rev. B Vol. 60 (1999), p. 7001.
24. C. Domain, PhD Thesis "Simulations atomiques ab initio des effets de l'hydrogène et de l'iode dans le zirconium" Universite de Lille 1 march 2002.
25. F. Willaime: Advanced Engineering Materials Vol. 3 (2001), p. 283.
26. P. Söderlind, L. H. Yang, J. A. Moriarty, J. M. Wills: Phys. Rev. B Vol. 61 (2000), p. 2579.
27. K. Carling, G. Wahnström, T. R. Mattsson, A. E. Mattsson, N. Sandberg and G. Grimvall: Phys. Rev. Letters Vol. 85 (2000), p. 3862.
28. N. Sandberg, B. Magyari-Köpe and T. R. Mattsson: Phys. Rev. Letters Vol. 89 (2002), p. 65901.
29. K. M. Carling, G. Wahnström, T. Mattsoon, N. Sandberg and G. Grimvall: Phys. Rev. B Vol. 67 (2003), p. 54101.
30. T. Uesugi, M. Kohyama and K. Higashi: Phys. Rev. B Vol. 68 (2003), p. 184103.
31. A. E. Mattsson and W. Kohn: J. of Chem. Phys. Vol. 115 (2001), p. 3441.
32. T. R. Mattsson and A. E. Mattsson: Phys. Rev. B Vol. 66 (2002), p. 214110.
33. H. Krimmel and M. Fähnle: Phys. Rev. B Vol. 62-9 (2000), p. 5489.
34. C. Domain and A. Legris, to be published in Philosophical Magazine
35. F. Willaime: J. of Nuclear. Mat. Vol. 323 (2003), p. 205.
36. S. Han, L. A. Zepeda-Ruiz, G. J. Ackland, R. Car and D. J. Srolovitz: Phys. Rev. B 66 (2002) p. 220101.
37. C.C. Fu, F. Willaime and P. Ordejon: Phys. Rev. Letters Vol. 92 (2004), p. 175503.
38. C. Domain, and C. S. Becquart: Phys. Rev. B Vol. 65(2002), p. 24103.
39. W.-K. Leung, R. J. Needs, and G. Rajagopal: Phys. Rev. Letters Vol. 83 (1999), p. 2351.
40. S. Goedecker, T. Deutsch and L. Billard: Phys. Rev. Letters Vol. 88 (2002), p. 235501;
41. J. H. Rose, J. R. Smith, F. Guinea and J. Ferrante: Phys. Rev. B Vol. 29 (1984), p. 2963.
42. J. M. Soler, E. Artacho, J. D. Gale, A. Garcia, J. Junquera, P. Ordejon, and D. Sanchez-Portal: J. Phys. Condens. Matter Vol. 14 (2002), p. 2745.
43. C. H. Woo: J. Nucl. Mater. Vol. 159 (1988), p. 237.
44. D. E. Jiang and E. A. Carter: Phys. Rev. B Vol. 67 (2003), p. 214103.
45. C. Domain, C. S. Becquart and J. Foct: Phys. Rev. B Vol. 69 (2004), p. 144112.
46. E. G. Moroni, G. Kresse, J. Hafner and J. Fusthmüller: Phys. Rev. B Vol. 56 (1997), p. 15 629.
47. H. C. Herper, E. Hoffmann, and P. Entel: Phys. Rev. B Vol. 60 (1999), p. 3839.
48. D. Spisak and J. Hafner: Phys. Rev. B Vol. 61 (2000), p. 16 129.
49. O. N. Mryasov, A. I. Liechtenstein, L. M. Sandratskii, and V. A. Gubanov: J. Phys.: Cond. Matter Vol. 3 (1991), p. 7683.
50. M. Körling and J. Ergon: Phys. Rev. B Vol. 54 (1996), p. 8296.
51. Y. Tsunoda: J. Phys.:Cond. Matter Vol. 1 (1989), p. 10 427.
52. H. E. Schaefer, K. Maier, M. Weller, D. Herlach, A. Seeger, and J. Diehl: Scr. Metall. Vol. 11 (1977), p. 803.
53. A. Vehanen, P. Hautojärvi, J. Johansson, J. Yli-Kauppila, and P. Moser: Phys. Rev. B Vol. 25 (1982), p. 762.
54. N. Rupa, M. Clavel, P. Bouffioux, C. Domain and A. Legris: Zirconium in the Nuclear Industry, ASTM, STP 1423 (2002), p. 811.
55. C. Domain, R. Besson and A. Legris: Acta Mat. Vol. 50 (2002), p. 3513.
56. C. Domain, R. Besson and A. Legris: Acta Mat. Vol. 52 (2004), p. 1495.
57. N. Papanikolaou, R. Zeller, P. H. Dederichs, and N. Stefanou: Computer. Mater. Sci. Vol. 8 (1997), p. 131.
58. P.G. Gonzales, L. A. Terrazos, H. M. Petrilli, and S. Frota-Pessôa: Phys. Rev. B Vol. 57 (1998), p. 7004.
59. F. Lechermann, F. Welsh, C. Elsässer, C. Ederer, M. Fähnle, J. M. Sanchez, and B. Meyer: Phys. Rev. B Vol. 65 (2002), p. 132104.
60. J. Bogner, W. Steiner, M. Reissner, P. Mohn, P. Blaha, K. Schwartz, R. Krachler, H. Ipser, and B. Sepiol: Phys. Rev. B Vol. 58 (1998), p. 14 922.
61. V. I. Anisimov, J. Zaanen and O. K. Andersen: Phys. Rev. B Vol. 44 (1991), p. 943.
62. A. I. Liechtenstein, V. I. Anisimov, and J. Zaanen: Phys. Rev. B Vol. 52 (1995), p. 5467.
63. P. Mohn, C. Persson, P. Blaha, K. Schawarz, P. Novak, and H. Eschrig: Phys. Rev. Letters Vol. 87 (2001), p. 196401.
64. F. Lechermann, M. Fähnle, B. Meyer and C. Elsässer: Phys. Rev. B Vol. 69 (2004), p. 165116.
65. G. Bester, B. Meyer and M. Fänhle: Phys. Rev. B Vol. 60 (1999), p. 14492.
66. R. Besson, A. Legris and J. Morillo: Phys. Rev. Letters Vol. 89 (2002), p. 225502.
67. F. Lechermann and M. Fähnle: Phys. Rev. B Vol. 63 (2000), p. 12104.
68. R. Besson, A. Legris and J. Morillo submitted for publication
69. M. Neumayer and M. Fähnle: Phys. Rev. B Vol. 64 (2001), p. 132102.
70. R. O. Jones and O. Gunnarsson: Rev. of Mod. Phys. Vol. 61 (1989), p. 689.