Theoretical investigation of moderate misfit and interface energetics in the Fe/VN system

Computational Materials Science

Volumn 50, Issue 2, 2010, Pages 550-559

  Fors, Dan H R ^a   Johansson, Sven A E ^a   Petisme, Martin V G ^a   Wahnström, Göran ^a  

^a CHALMERS UNIVERSITY OF TECHNOLOGY   (Sweden)

Author keywords

Density functional theory; Dislocation; Electronic structure; Interface energetics; Misfit; Peierls Nabarro model

Indexed keywords

AB INITIO; AB INITIO CALCULATIONS; CHEMICAL INTERACTIONS; COHERENT INTERFACE; CONTINUUM DESCRIPTION; CONTINUUM TREATMENTS; DISLOCATION; ELASTIC CONTRIBUTION; ELASTIC DISTORTION; FULL SCALE; INTERFACE DESCRIPTIONS; INTERFACE ENERGETICS; INTERFACE ENERGY; MISFIT; PEIERLS-NABARRO; PEIERLS-NABARRO MODEL; SEMI-COHERENT INTERFACES; SEMICOHERENT STRUCTURE; THEORETICAL INVESTIGATIONS; TWO-DIMENSIONAL SOLUTIONS;

ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE;

DENSITY FUNCTIONAL THEORY;

EID: 78449247802     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2010.09.018     Document Type: Article

References (43)

1. R. Benedek, D.N. Seidman, and C. Woodward J. Phys.: Condens. Matter 14 2002 2877
2. R. Peierls Proc. Phys. Soc. 52 1940 34
3. F.R.N. Nabarro Proc. Phys. Soc. 59 1947 256
4. J.H. van der Merwe J. Appl. Phys. 34 1963 17
5. J.H. van der Merwe, and W.A. Jesser J. Appl. Phys. 63 1988 1509
6. Y. Yao, T. Wang, and C. Wang Phys. Rev. B 59 1999 8232
7. Y. Yao, and T.C. Wang Acta Mater. 47 1999 3063
8. Y. Zhang, and Y. Yao Eur. Phys. J. B 55 2007 355
9. Y. Zhang, and Y. Yao Mod. Phys. Lett. B 22 2008 3135
10. S.A.E. Johansson, M. Christensen, and G. Wahnström Phys. Rev. Lett. 95 2005 226108
11. N.I. Medvedeva, Y.N. Gornostyrev, O.Y. Kontsevoi, and A.J. Freeman Acta Mater. 52 2004 675
12. R.W.K. Honeycombe, and H.K.D.H. Bhadeshia Steels: Microstructure and Properties second ed. 1995 Butterworth-Heinemann
13. N.E. Vives Díaz, S.S. Hosmani, R.E. Schacherl, and E.J. Mittemeijer Acta Mater. 56 2008 4137
14. F. Danoix, E. Bémont, P. Maugis, and D. Blavette Adv. Eng. Mater. 8 2006 1202
15. S.S. Hosmani, R.E. Schacherl, and E.J. Mittemeijer Acta Mater. 53 2005 2069
16. T.C. Bor, A.T.W. Kempen, F.D. Tichelaar, E.J. Mittemeijer, and E. van der Giessen Philos. Mag. A 82 2002 971
17. F.-G. Wei, T. Hara, and K. Tsuzaki Philos. Mag. 84 2004 1735
18. E. Courtois, T. Epicier, and C. Scott Micron 37 2006 492
19. J. Hartford Phys. Rev. B 61 2000 2221
20. G. Kresse, and J. Hafner Phys. Rev. B 47 1993 RC558
21. G. Kresse, and J. Furthmüller Comput. Mater. Sci. 6 1996 15 50
22. G. Kresse, and J. Furthmüller Phys. Rev. B 54 1996 11169
23. G. Kresse, and J. Joubert Phys. Rev. B 59 1999 1758
24. D.J. Singh, W.E. Pickett, and H. Krakauer Phys. Rev. B 43 1991 11628
25. J.P. Perdew Phys. Rev. B 46 1992 6671
26. COMSOL Multiphysics, 2010. < http://www.comsol.com >.
27. N. Ridley, and H. Stuart J. Phys. D 1 1968 1291
28. W. Lengauer, and P. Ettmayer Monatsh. Chem. 117 1986 713
29. C. Kittel Introduction to Solid State Physics seventh ed. 1996 John Wiley & Sons, Inc. Hoboken, NJ, USA
30. P. Subramanya Herle, M.S. Hedge, N.Y. Vasathacharya, S. Philip, M.V. Rama Rao, and T. Sripathi J. Solid State Chem. 134 1997 120
31. J.P. Hirth, and J. Lothe Theory of Dislocations second ed. 1982 Wiley New York
32. J.O. Kim, J.D. Achenbach, P.B. Mirkarimi, M. Shinn, and S.A. Barnett J. Appl. Phys. 2 1992 805
33. M.J. Mehl, J.E. Osburn, D.A. Papaconstantopoulus, and B.M. Klein Phys. Rev. B 41 1990 10311
34. R. Coehoorn J. Magn. Magn. Mater. 151 1995 341
35. Š. Pick, P. Légaré, and C. Demangeat Phys. Rev. B 75 2007 195446
36. W. Weber Phys. Rev. Lett. 43 1979 868
37. E.I. Isaev J. Appl. Phys. 101 2007 123519
38. H. Ohtani, and M. Hillert CALPHAD 15 1991 11
39. O.N. Carlson, J.F. Smith, and R.H. Nafziger Metall. Trans. A 17A 1986 1647
40. C. Ravi CALPHAD 33 2009 469
41. D.M. Barnett, and J. Lothe J. Phys. F: Metal Phys. 4 1974 1618
42. J. Dundurs, and G.P. Sendeckyj J. Appl. Phys. 36 1965 3353
43. D.J. Bacon, D.M. Barnett, and R.O. Scattergood Prog. Mater. Sci. 23 1980 51