First-principles study of the stability and interfacial bonding of tilt and twist grain boundaries in Al and Cu

Materials Transactions

Volumn 50, Issue 1, 2009, Pages 11-18

  Wang, Ru Zhi ^a,b   Kohyama, Masanori ^a   Tanaka, Shingo ^a   Tamura, Tomoyuki ^a   Ishibashi, Shoji ^a  

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

^b BEIJING UNIVERSITY OF TECHNOLOGY   (China)

Author keywords

Aluminum; Coincidence boundary; Copper; First principles calculation; Interfacial bonding; Severe plastic deformation

Indexed keywords

ALUMINA; DENSITY FUNCTIONAL THEORY; GRAIN BOUNDARIES; GRAIN SIZE AND SHAPE; MECHANICAL PROPERTIES; PLASTIC DEFORMATION; PLASTICS; SOLID STATE PHYSICS;

BOND RECONSTRUCTION; BOUNDARY ENERGIES; CHARGE DENSITY DISTRIBUTIONS; COINCIDENCE BOUNDARY; COVALENT NATURES; DENSITY-FUNCTIONAL THEORIES; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES STUDIES; INTERFACIAL BONDING; METALLIC BONDINGS; MICRO-STRUCTURAL EVOLUTIONS; MIRROR MODELS; PROJECTOR-AUGMENTED WAVES; SEVERE PLASTIC DEFORMATION; STRUCTURAL DISTORTIONS; TILT BOUNDARIES; TWIST BOUNDARIES; TWIST GRAIN BOUNDARIES;

ALUMINUM;

EID: 60849108046     PISSN: 13459678     EISSN: None     Source Type: Journal    
DOI: 10.2320/matertrans.MD200820     Document Type: Conference Paper

References (49)

1. Z. Horita, K. Ohashi, T. Fujita, K. Kaneko and T. G. Langdon: Adv. Mater. 17 (2005) 1599.
2. X. Huang, N. Hansen and N. Tsuji: Science 312 (2006) 249.
3. K. Edalati, T. Fujioka and Z. Horita: Mater. Sci. Eng. A (2008) to be published.
4. J. P. Hirth and J. Lothe: Theory of Dislocations (Wiley, New York, 2nd ed., 1982).
5. S. Ogata, J. Li and S. Yip: Science 298 (2002) 807.
6. K. Carling, G. Wahnström, T. R. Mattson, A. E. Mattson, N. Sandberg and G. Grinvall: Phys. Rev. Lett. 85 (2000) 3862.
7. T. Uesugi, M. Kohyama and K. Higashi: Phys. Rev. B 68 (2003) 184103.
8. P. E. Blöchl: Phys. Rev. B 50 (1994) 17953.
9. G. Kresse and D. Joubert: Phys. Rev. B 59 (1999) 1758.
10. J. P. Perdew, K. Burke and M. Ernzerhof: Phys. Rev. Lett. 77 (1996) 3865.
11. S. Ishibashi, T. Tamura, S. Tanaka, M. Kohyama and K. Terakura: unpublished, http://www.qmas.jp
12. D. Singh: Phys. Rev. B 40 (1989) 5428.
13. N. Kosugi: J. Comp. Phys. 55 (1984) 426.
14. G. P. Kerker: Phys. Rev. B 23 (1981) 3082.
15. P. Pulay: J. Comp. Chem. 3 (1982) 556.
16. T. Tamura, G.-H. Lu, R. Yamamoto, M. Kohyama, S. Tanaka and Y. Tateizumi: Modell. Simul. Mater. Sci. Eng. 12 (2004) 945.
17. H. J. Monkhorst and J. D. Pack: Phys. Rev. B 13 (1976) 5188.
18. C. Kittel: Introduction to Solid State Physics (Wiley, New York, 8th ed., 2005).
19. A. P. Sutton and R. W. Balluffi: Interfaces in Crystalline Materials (Oxford, 1995).
20. D. A. Muller and M. J. Mills: Mater. Sci. Eng. A 260 (1999) 12.
21. J. R. Hu, S. C. Chang, F. R. Chen and J. J. Kai: Mater. Chem. Phys. 74 (2002) 313.
22. S. Ogata, H. Kitagawa, Y. Maegawa and K. Saitoh: Comp. Mater. Sci. 7 (1997) 271.
23. O. H. Nielsen and R. M. Martin: Phys. Rev. B 32 (1985) 3780.
24. O. H. Nielsen and R. M. Martin: Phys. Rev. B 32 (1985) 3792.
25. D. Wolf: Scr. Metall. 23 (1989) 1913.
26. W. Schüle: Z. Metallkd. 89 (1998) 672.
27. Th. Hehenkamp, W. Berger, J.-E. Kluin, Ch. Lüdecke and J. Wolff: Phys. Rev. B 45 (1992) 1998.
28. R. W. Balluffi: J. Nucl. Mater. 69/70 (1978) 240.
29. H.-E. Schaefer, R. Gugelmeier, M. Schmolz and A. Seeger: Mater. Sci. Forum 15-18(1987) 111.
30. T. Korhonen, M. J. Puska and R. M. Nieminen: Phys. Rev. B 51 (1995) 9526.
31. J. L. F. Da Silva: Phys. Rev. B 71 (2005) 195416.
32. J. L. F. Da Silva, C. Barreteau, K. Schroeder and S. Blugel: Phys. Rev. B 73 (2006) 125402.
33. P. J. Feibelman: Phys. Rev. Lett. 65 (1990) 729.
34. A. Suzuki and Y. Mishin: Interface Sci. 11 (2003) 131; 425.
35. F. Sansoz and J. F. Molinari: Acta Mater. 53 (2005) 1931.
36. P. Ballo, J. Degmova and V. Slugen: Phys. Rev. B 72 (2005) 064118.
37. A. Y. Lozovoi, A. T. Paxton and M. W. Finnis: Phys. Rev. B 74 (2006) 155416.
38. R. Schweinfest, A. T. Paxton and M. W. Finnis: Nature 432 (2004) 1008.
39. A. F. Wright and S. R. Atlas: Phys. Rev. B 50 (1994) 15248.
40. G. Lu and N. Kioussis: Phys. Rev. B 64 (2001) 024101.
41. Y. Inoue, T. Uesugi, Y. Takigawa and K. Higashi: Mater. Sci. Forum 561-565 (2007) 1837.
42. G.-H. Lu, S. Deng, T. Wang, M. Kohyama and R. Yamamoto: Phys. Rev. B 69 (2004) 134106.
43. G.-H. Lu, Y. Zhang, S. Deng, T. Wang, M. Kohyama, R. Yamamoto, F. Liu, K. Horikawa and M. Kanno: Phys. Rev. B 73 (2006) 224115.
44. Y. Zhang, G.-H. Lu, S. Deng, T. Wang, H. Xu, M. Kohyama and R. Yamamoto: Phys. Rev. B 75 (2007) 174101.
45. T. Uesugi, K. Tsuchiya, M. Kohyama and K. Higashi: Mater. Sci. Forum 447-448 (2004) 27.
46. T. Hoshino, M. Asato, R. Zeller and P. H. Dederichs: Phys. Rev. B 70 (2004) 094118.
47. D. Pettifor: Bonding and Structure of Molecules and Solids (Clarendon, Oxford, 1995).
48. C. Brandl, P. M. Derlet and H. Van Swygenhoven: Phys. Rev. B 76 (2007) 054124.
49. A. K. McMahan and J. A. Moriarty: Phys. Rev. B 27 (1983) 3235.