Effects of impurities on an Al grain boundary

Materials Transactions

Volumn 44, Issue 3, 2003, Pages 337-343

  Lu, Guang Hong ^a,b   Suzuki, Akira ^c   Ito, Akira ^d   Kohyama, Masanori ^e   Yamamoto, Ryoichi ^a  

^a INSTITUTE OF INDUSTRIAL SCIENCE   (Japan)

^b BEIHANG UNIVERSITY   (China)

^c George Mason University   (United States)

^d SONY CORPORATION   (Japan)

^e NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

Author keywords

Aluminium grain boundary; Embrittlement; First principles calculation; Impurity segregation

Indexed keywords

CALCIUM; CALCULATIONS; CHEMICAL BONDS; CRYSTAL ATOMIC STRUCTURE; CRYSTAL IMPURITIES; ELECTRONIC STRUCTURE; EMBRITTLEMENT; GRAIN BOUNDARIES; PROBABILITY DENSITY FUNCTION; SILICON; SODIUM; SULFUR;

ALUMINUM GRAIN BOUNDARIES; CHARGE DENSITY; COVALENT METALLIC CHARACTER MIXING BONDS; FIRST PRINCIPLES CALCULATIONS; FIRST PRINCIPLES PSEUDOPOTENTIAL METHOD; IMPURITY SEGREGATION; INTERGRANULAR ADHESION;

ALUMINUM;

EID: 0038102586     PISSN: 13459678     EISSN: None     Source Type: Journal    
DOI: 10.2320/matertrans.44.337     Document Type: Article

References (56)

1. A. R. Troiano: Trans. ASM 52 (1960) 54-80.
2. K. Sieradzki and P. Ficalora: Scr. Metall. 14 (1980) 641-644.
3. W. Losch: Acta Metall. 27 (1979) 1885-1892.
4. C. L. Briant and R. P. Messmer: Phil. Mag. B 42 (1980) 569-576.
5. R. P. Messmer and C. L. Briant: Acta Metall. 30 (1982) 457-467.
6. R. Haydock: J. Phys. C 14 (1981) 3807-3816.
7. L. Goodwin, R. J. Needs and V. Heine: Phys. Rev. Lett. 60 (1988) 2050-2053.
8. L. Goodwin, R. J. Needs and V. Heine: J. Phys.: Condens. Matter 2 (1990) 351-365.
9. R. Wu, A. J. Freeman and G. B. Olson: Science 265 (1994) 376-380.
10. R. Wu, A. J. Freeman and G. B. Olson: Phys. Rev. B 53 (1996) 7504-7509.
11. W. T. Geng, A. J. Freeman, R. Wu and G. B. Olson: Phys. Rev. B 62 (2000) 6208-6214.
12. L. Zhong, R. Wu, A. J. Freeman and G. B. Olson: Phys. Rev. B 62 (2000) 13938-13941.
13. L. Zhong, R. Wu, A. J. Freeman and G. B. Olson: Phys. Rev. B 55 (1997) 11133-11137.
14. W. T. Geng, A. J. Freeman and G. B. Olson: Solid State Commun. 119 (2001) 585-590.
15. W. T. Geng, A. J. Freeman, R. Wu, C. B. Geller and J. E. Raynolds: Phys. Rev. B 60 (1999) 7149-7155.
16. R. W. Smith, W. T. Geng, C. B. Geller, R. Wu and A. J. Freeman: Scripta Mater. 43 (2000) 957-961.
17. D. I. Thomson, V. Heine, M. W. Finnis and N. Marazi: Philos. Mag. Lett. 76 (1997) 281-287.
18. D. I. Thomson, V. Heine, M. C. Payne, N. Marzari and M. W. Finnis: Acta Mater. 48 (2000) 3623-3632.
19. H. Okada and M. Kanno: Scr. Mater. 37 (1997) 781-786.
20. K. Horikawa, S. Kuramoto and M. Kanno: Scr. Mater. 39 (1998) 860-866.
21. K. Hinode, N. Owada, T. Nishida and K. Mukai: J. Vac. Sci. Technol. B 5 (1987) 518-522.
22. S. Ogata, H. Kitagawa, Y. Maegawa and K. Saitoh: Comput. Mater. Sci. 7 (1997) 271-278.
23. K. Horikawa: Ph.D. thesis, School of Engineering, the University of Tokyo (1999) pp. 100-110.
24. A. Suzuki, G.-H. Lu, A. Ito, M. Kohyama and R. Yamamoto: Mater. Trans. JIM 40 (1999) 1193-1197.
25. G.-H. Lu, A. Suzuki, A. Ito, M. Kohyama and R. Yamamoto: Mod. Simul. Mater. Sci. Eng. 8 (2000) 727-736.
26. G.H. Lu, A. Suzuki, A. Ito, M. Kohyama and R. Yamamoto: Philos. Mag. Lett. 81 (2001) 757-766.
27. G.-H. Lu, M. Kohyama and R. Yamamoto: Mater. Trans. 42 (2001) 2238-2241.
28. W. E. Pickett: Comput. Phys. Rep. 9 (1989) 115-197.
29. P. Hohenberg and W. Kohn: Phys. Rev. 136 (1964) B864-871.
30. W. Kohn and L. J. Sham: Phys. Rev. 140 (1965) A1133-1138.
31. J. P. Perdew and A. Zunger: Phys. Rev. B 23 (1981) 5048-5079.
32. J. Hoekstra and M. Kohyama: Phys. Rev. B 57 (1998) 2334-2341.
33. J. L. Martins, N. Troullier and S.-H. Wei: Phys. Rev. B 43 (1991) 2213-2217.
34. N. Troullier and J. L. Martins: Phys Rev B 43 (1991) 1993-2006.
35. M. M. Dacorogna and M. L. Cohen: Phys. Rev. B 34 (1986) 4996-5002.
36. M. T. Yin and M. L. Cohen: Phys. Rev. B 26 (1982) 5668-5687.
37. D. R. Hamann, M. Schluter and C. Chiang: Phys. Rev. Lett. 43 (1979) 1494-1497.
38. G. B. Bachelet, D. R. Hamann and M. Schluter: Phys. Rev. B 26 (1982) 4199-4228.
39. A. G. Louie, S. Froyen and M. L. Cohen: Phys. Rev. B 26 (1982) 1738-1742.
40. L. Kleinman and D. M. Bylander: Phys. Rev. Lett. 48 (1982) 1425-1428.
41. P. K. Lam and M. L. Cohen: Phys. Rev. B 24 (1981) 4224-4229.
42. C. Kittel: Introduction to Solid Physics, seventh edition, (John Wiley & Sons, INC., 1996) 23.
43. M. T. Yin and M. L. Cohen: Phys. Rev. Lett. 45 (1980) 1004-1007.
44. D. M. Bylander, L. Kleinman and S. Lee: Phys. Rev. B 42 (1990) 1394-1403.
45. G. P. Kerker: Phys. Rev. B 23 (1981) 3082-3084.
46. M. Kohyama: Mod. Simul. Mater. Sci. Eng. 4 (1996) 397-408.
47. M. J. Mills and M. S. Daw: Mat. Res. Soc. Sym. Proc. 183 (1990) 15-26.
48. J. A. Alonso and N. H. March: Electrons in Metals and Alloys, (Academic, 1989) 66.
49. V. B. Deyirmenjian, V. Heine, M. C. Payne, V. Milman, R. M. Lynden-Bell and M. W. Finnis: Phys. Rev. B 52 (1995) 15191-15207.
50. M. Kohyama: Philos. Mag. Lett. 79 (1999) 659-672.
51. M. Kohyama: Phys. Rev. B 65 (2002) 184107.
52. D. Roundy, C. R. Krenn, Marvin L. Cohen and J. W. Morris, Jr.: Phys. Rev. Lett. 82 (1999) 2713-2716.
53. D. Roundy, C. R. Krenn, Marvin L. Cohen and J. W. Morris, Jr.: Philos. Mag. A 81 (2001) 1725-1747.
54. D. Roundy and Marvin L. Cohen: Phys. Rev. B 64 (2001) 212103.
55. O. H. Neilsen and R. M. Martin: Phys. Rev. B 32 (1985) 3780-3791.
56. O. H. Neilsen and R. M. Martin: Phys. Rev. B 35 (1987) 9308.