Electronic states and doping effect of carbon in the edge-dislocation core of bcc iron

Physical Review B - Condensed Matter and Materials Physics

Volumn 69, Issue 21, 2004, Pages

  Yan, Jia An ^a   Wang, Chong Yu ^a,b   Duan, Wen Hui ^a   Wang, Shan Ying ^a  

^a TSINGHUA UNIVERSITY   (China)

^b CCAST WORLD LABORATORY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON; IRON;

ARTICLE; ATOM; CALCULATION; DISLOCATION; DOPING; ELECTROCHEMISTRY; ELECTRONICS; ENERGY TRANSFER; HYBRIDIZATION; SPACE; STRUCTURE ANALYSIS;

EID: 42749106184     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.69.214110     Document Type: Article

References (46)

1. A. H. Cottrell, Effect of Solute Atoms on the Behavior of Dislocations, in Proceedings of the Conference on Strength of Solids, Bristol, 7-9 July 1947, edited by N. F. Mott (The Physical Society, London, 1948), pp. 30-38; A. H. Cottrell and B. A. Bilby, Proc. Phys. Soc., London, Sect. A 62, 49 (1949).
2. A. H. Cottrell, Effect of Solute Atoms on the Behavior of Dislocations, in Proceedings of the Conference on Strength of Solids, Bristol, 7-9 July 1947, edited by N. F. Mott (The Physical Society, London, 1948), pp. 30-38; A. H. Cottrell and B. A. Bilby, Proc. Phys. Soc., London, Sect. A 62, 49 (1949).
3. G. R. Speich, Trans. Soc. Min. Eng. AIME 245, 2553 (1969).
4. M. K. Miller, P. A. Beaven, and G. D. W. Smith, Metall. Trans. A 12A, 1197 (1981).
5. L. Chang, S. J. Barnard, and G. D. W. Smith, in Fundamentals of Aging and Tempering in Bainitic and Martensitic Steel Products, edited by G. Krauss and P. E. Repas (ISS-AIME, Warrendale, PA, 1992), p. 19.
6. J. Wilde, A. Cerezo, and G. D. W. Smith, Scr. Mater. 43, 39 (2000).
7. M. S. Duesbery, in Dislocations in Solids, edited by F. R. N. Nabarro (North-Holland, Amsterdam, 1989), Vol. 8, p. 67.
8. V. Vitek, Prog. Mater. Sci. 36, 1 (1992).
9. D. Farkas, C. G. Schon, M. S. F. Delima, and H. Goldenstein, Acta Mater. 44, 409 (1996).
10. A. Béré and A. Serra, Phys. Rev. B 65, 205323 (2002).
11. Q. F. Fang and R. Wang, Phys. Rev. B 62, 9317 (2000).
12. J. Chang, W. Cai, V. V. Bulatov, and S. Yip, Comput. Mater. Sci. A309-310, 160 (2001).
13. J. Chang, W. Cai, V. V. Bulatov, and S. Yip, Comput. Mater. Sci. 23, 111 (2002).
14. S. Ismail-Beigi and T. A. Arias, Phys. Rev. Lett. 84, 1499 (2000).
15. P. Haasen, Physical Metallurgy, edited by R. W. Cahn and P. Haasen (North-Holland, Amsterdam, 1996).
16. M. Molotskii and V. Fleurov, Phys. Rev. Lett. 78, 2779 (1997).
17. V. I. Altshits, E. V. Darinskaya, and O. L. Kazakova, Zh. Eksp. Teor. Fiz. 111, 615 (1997) [JETP 84, 338 (1997)].
18. V. I. Altshits, E. V. Darinskaya, and O. L. Kazakova, Zh. Eksp. Teor. Fiz. 111, 615 (1997) [JETP 84, 338 (1997)].
19. Yu. I. Golovin, R. B. Mogutnov, A. A. Baskakov, and M. V. Badylevich, Pis'ma Zh. Eksp. Teor. Fiz. 69, 114 (1999) [JETP Lett. 69, 127 (1999)].
20. Yu. I. Golovin, R. B. Mogutnov, A. A. Baskakov, and M. V. Badylevich, Pis'ma Zh. Eksp. Teor. Fiz. 69, 114 (1999) [JETP Lett. 69, 127 (1999)].
21. R. Wu, A. J. Freeman, and G. B. Olson, Science 265, 376 (1994).
22. S.-H. Jhi, J. Ihm, S. G. Louie, and M. L. Cohen, Nature (London) 399, 132 (1999).
23. O. Yu. Kontsevoi, Yu. N. Gornostyre, A. J. Freeman, M. I. Katsnelson, and A. V. Trefilov, Philos. Mag. Lett. 81, 455 (2001), and references therein.
24. J. X. Shang and C. Y. Wang, Phys. Rev. B 66, 184105 (2002).
25. C. Woodward and S. I. Rao, Phys. Rev. Lett. 99, 216402 (2002).
26. Y. N. Gornostyrev, M. I. Katsnelson, N. I. Medvedeva, O. N. Mryasov, A. J. Freeman, and A. V. Trefilov, Phys. Rev. B 62, 7802 (2000).
27. N. Kioussis, M. Herbranson, E. Collins, and M. E. Eberhart, Phys. Rev. Lett. 88, 125501 (2002).
28. B. Joós, Q. Ren, and M. S. Duebery, Phys. Rev. B 50, 5890 (1994).
29. V. V. Bulatov and E. Kaxiras, Phys. Rev. Lett. 78, 4221 (1997).
30. J. Hartford, B. von Sydow, G. Wahnström, and B. I. Lundqvist, Phys. Rev. B 58, 2487 (1998).
31. O. N. Mryasov, Yu. N. Gornostyrev, and A. J. Freeman, Phys. Rev. B 58, 11927 (1998).
32. G. Lu, N. Kioussis, V. V. Bulatov, and E. Kaxiras, Phys. Rev. B 62, 3099 (2000).
33. R. P. Messmer and C. L. Briant, Acta Metall. 30, 457 (1982).
34. Sung Y. Hong and A. B. Anderson, Phys. Rev. B 40, 7508 (1989).
35. M. Morinaga, N. Yukawa, H. Adachi, and T. Mura, J. Phys. F: Met. Phys. 17, 2147 (1987).
36. P. C. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
37. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
38. B. Delley, J. Chem. Phys. 92, 508 (1990).
39. B. Delley, J. Chem. Phys. 94, 7245 (1991).
40. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
41. M. W. Finnis and J. E. Sinclair, Philos. Mag. A 50, 45 (1984); 53, 161(E) (1986).
42. M. W. Finnis and J. E. Sinclair, Philos. Mag. A 50, 45 (1984); 53, 161(E) (1986).
43. To test the influence of cluster size on the electronic structure, we added one more outer shell of Fe atoms to the cluster and calculated the LDOS for C and Fe62 in ER-O. Only a slight change can be seen in comparison with the result obtained here. From this, we infer that our cluster model can be used without loss of significant accuracy.
44. J. Friedel, Dislocations (Pergamon Press, Oxford, 1964).
45. J. P. Hirth and J. Lothe, Theory of Dislocations (Wiley, New York, 1982).
46. R. S. Mülliken, J. Chem. Phys. 23, 1833 (1955).