Comparison of effects of sodium and silicon impurities on aluminium grain boundaries by first-principles calculation

Modelling and Simulation in Materials Science and Engineering

Volumn 8, Issue 5, 2000, Pages 727-736

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

^a INSTITUTE OF INDUSTRIAL SCIENCE   (Japan)

^b SDK HD R and D Center   (Japan)

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

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINUM; COMPOSITION EFFECTS; ELECTRONIC STRUCTURE; EMBRITTLEMENT; IMPURITIES; SILICON; SODIUM;

EMBRITTLEMENT PROMOTION MECHANISM; FIRST PRINCIPLES PSEUDOPOTENTIAL METHOD; LOCAL DENSITY OF STATES; TILT GRAIN BOUNDARY; VALENCE CHARGE DENSITY OF STATES;

GRAIN BOUNDARIES;

EID: 0034275090     PISSN: 09650393     EISSN: None     Source Type: Journal    
DOI: 10.1088/0965-0393/8/5/306     Document Type: Article

References (28)

1. Haydock R 1981 J. Phys. C 14 3807
2. Goodwin L, Needs R J and Heine V 1988 Phys. Rev. Lett. 60 2050 Goodwin L, Needs R J and Heine V 1990 J. Phys.: Condens. Matter 2 351
3. Goodwin L, Needs R J and Heine V 1988 Phys. Rev. Lett. 60 2050 Goodwin L, Needs R J and Heine V 1990 J. Phys.: Condens. Matter 2 351
4. Ogata S, Kitagawa H, Maegawa Y and Saitoh K 1997 Computational Materials Science 7 271
5. Troiano A R 1960 Trans. ASM 52 54
6. Sieradzki K and Ficalora P 1980 Scripta Metallurgica 14 641
7. Losch W 1979 Acta Metall. 27 1885
8. Briant C L and Messmer R P 1980 Phil. Mag. B 42 569 Messmer R P and Briant C L1982 Acta Metall. 30 457
9. Briant C L and Messmer R P 1980 Phil. Mag. B 42 569 Messmer R P and Briant C L1982 Acta Metall. 30 457
10. Okada H and Kanno M 1997 Scripta Materialia 37 781
11. Hinode K, Owada N, Nishida T and Mukai K 1987 J. Vac. Sci. Technol. B 5 518
12. Suzuki A, Lu G-H, Ito A, Kohyama M and Yamamoto R 1999 Materials Transactions (The Japan Institute of Metals) 40 (11) 1193
13. For example, Pickett W E 1989 Comput. Phys. Rep. 9 115
14. Hohenberg P and Kohn W 1964 Phys. Rev. B 136 864 Kohn W and Sham L J 1965 Phys. Rev. A 140 1133
15. Hohenberg P and Kohn W 1964 Phys. Rev. B 136 864 Kohn W and Sham L J 1965 Phys. Rev. A 140 1133
16. Perdew J P and Zunger A 1981 Phys. Rev. B 23 5048
17. Bylander D M, Kleinman L and Lee S 1990 Phys. Rev. B 42 1394
18. Kerker G P 1981 Phys. Rev. B 23 3082
19. Kohyama M 1996 Modelling Simul. Mater. Sci. Eng. 4 397
20. Troullier N and Martins J L 1991 Phys. Rev. B 43 1993
21. Hamann D R, Schluter M and Chiang C 1979 Phys. Rev. Lett. 43 1494 Bachelet G B, Hamann D R and Schluter M 1982 Phys. Rev. B 26 4199
22. Hamann D R, Schluter M and Chiang C 1979 Phys. Rev. Lett. 43 1494 Bachelet G B, Hamann D R and Schluter M 1982 Phys. Rev. B 26 4199
23. Louie S G, Froyen S and Cohen M L 1982 Phys. Rev. B 26 1738
24. Kleinman L and Bylander D M 1982 Phys. Rev. Lett. 48 1425
25. Dacorogna M M and Cohen M L 1986 Phys. Rev. B 34 4996
26. Lam P K and Cohen M L 1981 Phys. Rev. B 24 4224
27. Kittel C 1996 Introduction to Solid Physics 7th edn (New York: Wiley) p23
28. Yin M T and Cohen M L 1980 Phys. Rev. Lett. 45 1004