Atomistic study of structure and stability of thin Ni films on Fe surfaces

Philosophical Magazine

Volumn 89, Issue 34-36, 2009, Pages 3413-3433

  Hashibon, Adham ^a,b   Schravendijk, Pim ^b,c   Elsässer, Christian ^a,b   Gumbsch, Peter ^a,b  

^a UNIVERSITY OF KARLSRUHE   (Germany)

^b FRAUNHOFER INSTITUTE FOR MECHANICS OF MATERIALS IWM   (Germany)

^c DARMSTADT UNIVERSITY OF TECHNOLOGY   (Germany)

Author keywords

Bonding; Density functional theory; Molecular dynamic simulations; Structural transitions; Thin films

Indexed keywords

AB INITIO CALCULATIONS; ANGLE-DEPENDENT; ATOMISTIC STUDIES; BONDING DENSITY; COHERENT INTERFACE; EMPIRICAL POTENTIALS; FCC STRUCTURES; INTERATOMIC POTENTIAL; MOLECULAR DYNAMIC SIMULATIONS; NI FILMS; RELAXATION METHODS; RESIDUAL STRAINS; STRUCTURAL TRANSITIONS; THIN-FILM COATINGS;

COMPUTER SIMULATION; LOCAL DENSITY APPROXIMATION; MOLECULAR DYNAMICS; MONOLAYERS; NICKEL; PHASE INTERFACES; PHASE STABILITY; PROBABILITY DENSITY FUNCTION; SUBSTRATES; THIN FILMS; TIME VARYING SYSTEMS; WAVE FUNCTIONS;

DENSITY FUNCTIONAL THEORY;

EID: 72049094264     PISSN: 14786435     EISSN: 14786443     Source Type: Journal    
DOI: 10.1080/14786430903292407     Document Type: Article

References (45)

1. P. Gumbsch, M.S. Daw, S.M. Foiles and H.F. Fischmeister, Phys. Rev. B 43 (1991) p.13833.
2. P. Gumbsch, Z. Metallkd. 83 (1992) p.500.
3. L.B. Freund and S. Suresh, Thin Film Materials: Stress, Defect Formation and Surface Evolution, Cambridge University Press, Cambridge, 2003.
4. J. Howe, Interfaces in Materials, Wiley-Interscience, New York, 1997.
5. M. Wuttig and X. Liu, Ultrathin Metal Films, Springer-Verlag, Berlin, 2004.
6. C.A.F. Vaz, J.A.C. Bland and G. Lauhoff, Rep. Prog. Phys. 71 (2008) p.056501.
7. V.L. Moruzzi, P.M. Marcus, K. Schwarz and P. Mohn, Phys. Rev. B 34 (1986) p.1784.
8. Y. Mishin, M. Mehl and D. Papaconstantopoulos, Acta Mater. 53 (2005) p.4029.
9. B. Heinrich, A.S. Arrott, J.F. Cochran, S.T. Purcell, K.B. Urquhart and K. Myrtle, J. Cryst. Growth 81 (1987) p.562.
10. B. Heinrich, S.T. Purcell, J.R. Dutcher, K.B. Urquhart, J.F. Cochran and A.S. Arrott, Phys. Rev. B 38 (1988) p.12879.
11. Z. Wang, S. Lu, Y. Li, F. Jona and P. Marcus, Phys. Rev. B 35 (1987) p.9322.
12. Y. Kamada and M. Matsui, J. Phys. Soc. Jpn. 66 (1997) p.658.
13. Y. Kamada, M. Matsui and T. Asada, J. Phys. Soc. Jpn. 66 (1997) p.466.
14. A.V. Mijiritskii, P.J.M. Smulders, V.Y. Chumanov, O.C. Rogojanu, M.A. James and D.O. Boerma, Phys. Rev. B 58 (1998) p.8960.
15. A. Mijiritskii and D. Boerma, J. Magn. Magn. Mater. 232 (2001) p.9.
16. C.J. Gutierrez, M.D. Wieczorek, Z.Q. Qiu, H. Tang and J.C. Walker, J. Magn. Magn. Mater. 93 (1991) p.369.
17. T. Lin, M.M. Schwickert, M.A. Tomaz, H. Chen and G.R. Harp, Phys. Rev. B 59 (1999) p.13911.
18. P. Hohenberg and W. Kohn, Phys. Rev. 136 (1964) p.B864.
19. W. Kohn and L.J. Sham, Phys. Rev. 140 (1965) p.A1133.
20. D.M. Ceperley and B.J. Alder, Phys. Rev. Lett. 45 (1980) p.566.
21. J.P. Perdew and A. Zunger, Phys. Rev. B 23 (1981) p.5048.
22. D.R. Hamann, M. Schlu?ter and C. Chiang, Phys. Rev. Lett. 43 (1979) p.1494.
23. S.G. Louie, K.M. Ho and M.L. Cohen, Phys. Rev. B 19 (1979) p.1774.
24. C.L. Fu and K.M. Ho, Phys. Rev. B 28 (1983) p.5480.
25. C. Elsasser, N. Takeuchi, K.M. Ho, C.T. Chan, P. Braun and M. Fa?hnle, J. Phys. Condens. Matter 2 (1990) p.4371.
26. B. Meyer, K. Hummler, C. Elsasser and M. Fa?hnle, J. Phys. Condens. Matter 7 (1995) p.9201.
27. B. Meyer, C. Elsasser, F. Lechermann and M. Fa?hnle, Fortran90 Program for Mixed- Basis Pseudopotential Calculations for Crystals, Max-Planck-Institut fur Metallforschung Stuttgart.
28. F. Lechermann, F. Welsch, C. Elsasser, C. Ederer, M. Fa?hnle, J.M. Sanchez and B. Meyer, Phys. Rev. B 65 (2002) p.132104.
29. F. Lechermann, M. Fahnle, B. Meyer and C. Elsasser, Phys. Rev. B 69 (2004) p.165116.
30. D. Vanderbilt, Phys. Rev. B 32 (1985) p.8412.
31. H.J. Monkhorst and J.D. Pack, Phys. Rev. B 13 (1978) p.5747.
32. A. Hashibon, J. Adler, M.W. Finnis and W.D. Kaplan, Interface Sci. 9 (2001) p.175.
33. A. Hashibon, J. Adler, M.W. Finnis and W.D. Kaplan, Comput. Mater. Sci. 24 (2002) p.443.
34. A. Hashibon, C. Elsasser and M. Ru?hle, Acta Mater. 53 (2005) p.5323.
35. A. Hashibon, C. Elsasser, Y. Mishin and P. Gumbsch, Phys. Rev. B 76 (2007) p.245434.
36. M.W. Finnis, J. Phys. Condens. Matter 8 (1996) p.5811.
37. A. Hashibon, C. Elsasser and M. Ru?hle, Acta Mater. 55 (2007) p.1657.
38. J.H. Rose, J.R. Smith, F. Guinea and J. Ferrante, Phys. Rev. B 29 (1984) p.2963.
39. A. Hashibon, A.Y. Lozovoi, Y. Mishin, C. Elsasser and P. Gumbsch, Phys. Rev. B 77 (2008) p.094131.
40. S. von Alfthan, P.D. Haynes, K. Kaski and A.P. Sutton, Phys. Rev. Lett. 96 (2006) p.055505.
41. A. Hashibon, C. Elsasser and P. Gumbsch, Proc. 17th Plansee Seminar, Vol.3, Reutte, Austria, 2009, p.WS41.
42. J. Stadler, R. Mikulla and H. Trebin, Int. J. Mod. Phys. C 8 (1997) p.1131.
43. D.C. Rapaport, The Art of Molecular Dynamics Simulation, 2nd ed., Cambridge University Press, Cambridge, 2004.
44. C. Kittel, Introduction to Solid State Physics, Wiley-Interscience, New York, 1986.
45. J. Zarestky and C. Stassis, Phys. Rev. B 35 (1987) p.4500.