A cluster expansion model for rate constants of surface diffusion processes on Ag, Al, Cu, Ni, Pd and Pt(100) surfaces

Surface Science

Volumn 613, Issue , 2013, Pages 114-125

  Verma, Sumit ^a   Rehman, Tafizur ^a   Chatterjee, Abhijit ^a,b  

^a INDIAN INSTITUTE OF TECHNOLOGY KANPUR   (India)

^b INDIAN INSTITUTE OF TECHNOLOGY BOMBAY   (India)

Author keywords

Activation barrier; Atomic process; Cluster expansion; Embedded atom method (EAM); Nudged elastic band; Transition state theory

Indexed keywords

ACTIVATION BARRIERS; ATOMIC PROCESS; CLUSTER EXPANSION; EMBEDDED-ATOM METHOD; NUDGED ELASTIC BAND; TRANSITION STATE THEORIES;

EXPANSION; MOLECULAR DYNAMICS; NICKEL; PALLADIUM; PLATINUM; RATE CONSTANTS; SURFACE DIFFUSION;

PLATINUM COMPOUNDS;

EID: 84876754254     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2013.03.022     Document Type: Article

References (77)

1. G.H. Gilmer, H. Huang, and C. Roland Comput. Mater. Sci. 12 1998 354
2. C.C. Battaile, and D.J. Srolovitz Annu. Rev. Mater. Res. 32 2002 297
3. G.H. Gilmer, H.C. Huang, T.D. de la Rubia, J. Dalla Torre, and F. Baumann Thin Solid Films 365 2000 189
4. C. Blanco, C. Saravanan, M. Allen, and S.M. Auerbach J. Chem. Phys. 113 2000 9778
5. K.E. Khor, and S. Das Sarma Phys. Rev. B 62 2002 16657
6. Y.G. Yang, R.A. Johnson, and H.N.G. Wadley Surf. Sci. 499 2002 141
7. J. Dai, J.M. Kanter, S.S. Kapur, W.D. Seider, and T. Sinno Phys. Rev. B 72 2005 134102
8. R.M. Ziff, E. Gulari, and Y. Barshad Phys. Rev. Lett. 56 1986 2553
9. A.B. Bortz, M.H. Kalos, and J.L. Lebowitz J. Comput. Phys. 17 1975 10
10. D.T. Gillespie J. Phys. Chem. 81 1977 2340
11. A.F. Voter K.E. Sickafus, E.A. Kotomin, B.P. Uberuaga, Radiation effects in solids 2006
12. A. Chatterjee, and D.G. Vlachos J. Computer-Aided Mater. Des. 14 2007 253
13. A. Chatterjee, D.G. Vlachos, and M.A. Katsoulakis J. Chem. Phys. 121 2004 11420
14. I.G. Kevrekidis, C.W. Gear, and G. Hummer AICHE J. 50 2004 1346
15. A. Chatterjee, and D.G. Vlachos J. Chem. Phys. 124 2006 064110
16. D.D. Vvedensky J. Phys.: Condens. Matter 16 2004 R1537
17. P.J. Feibelman Phys. Rev. Lett. 65 1990 729
18. C. Chen, and T.T. Tsong Phys. Rev. Lett. 64 1990 3147
19. P. Stoltze, and J.K. Norskov Phys. Rev. B 48 1993 5607
20. M. Villarba, and H. Jónsson Phys. Rev. B 49 1994 2208
21. J.C. Hamilton, M.S. Daw, and S.M. Foiles Phys. Rev. Lett. 74 1995 2760
22. O.M. Braun, and R. Ferrando Phys. Rev. E 65 2002 061107
23. F. Montalenti, and R. Ferrando Phys. Rev. Lett. 82 1999 1498
24. T.R. Linderoth, S. Horch, L. Petersen, S. Helveg, E. Lægsgaard, I. Stensgaard, and F. Besenbacher Phys. Rev. Lett. 82 1999 1494
25. G. Antczak, and G. Ehrlich Phys. Rev. B 71 2005 115422
26. G. Antczak Phys. Rev. B 74 2006 153406
27. J. Ferrón, R. Miranda, and J.J.d. Miguel Phys. Rev. B 79 2009 245407
28. Y. Tiwary, and K.A. Fichthorn Phys. Rev. B 81 2010 195421
29. P. Salo, J. Hirvonen, I.T. Koponen, O.S. Trushin, J. Heinonen, and T. Ala-Nissila Phys. Rev. B 64 2001 161405
30. A.F. Voter Phys. Rev. B 34 1986 6819
31. K.A. Fichthorn, and M. Scheffler Phys. Rev. Lett. 84 2000 5371
32. D. Konwar, V.J. Bhute, and A. Chatterjee J. Chem. Phys. 135 2011 174103
33. P. Ganster, G. Tréglia, and A. Saúl Phys. Rev. B 79 2009 115205
34. H.A. Kramers Physica 7 1940 284
35. P. Hänggi, P. Talkner, and M. Borkovec Rev. Mod. Phys. 62 1990 251
36. G. Henkelman, and H. Jonsson J. Chem. Phys. 115 2001 9657
37. A. Kara, O. Trushin, H. Yildirim, and T.S. Rahman J. Phys. Condens. Matter 21 2009 084213
38. L. Xu, and G. Henkelman J. Chem. Phys. 129 2008 114104
39. V.J. Bhute, and A. Chatterjee J. Chem. Phys. 138 2013 084103
40. G.R. Bowman, X. Huang, and V.S. Pande Cell Res. 20 2010 622
41. G.R. Bowman, K.A. Beauchamp, G. Boxer, and V.S. Pande J. Chem. Phys. 131 2009 124101
42. R. Elber Curr. Opin. Struct. Biol. 15 2005 151
43. A.F. Voter Phys. Rev. B 57 1998 R13985
44. A.F. Voter J. Chem. Phys. 106 1997 4665
45. R. Miron, and K.A. Fichthorn J. Chem. Phys. 119 2003 6210
46. M.R. Sorenson, and A.F. Voter J. Chem. Phys. 112 2000 9599
47. R.A. Miron, and K.A. Fichthorn Phys. Rev. Lett. 93 2004 128301
48. L.R. Pratt J. Chem. Phys. 85 1986 5045
49. C. Dellago, P.G. Bolhuis, and D. Chandler J. Chem. Phys. 108 1998 9236
50. D.M. Zuckerman, and T.B. Woolf J. Chem. Phys. 111 1999 9475
51. N. Mousseau, and G.T. Barkema Phys. Rev. E 57 1998 2419
52. G. Henkelman, B.P. Uberuaga, and H. Jónsson J. Chem. Phys. 113 2000 9901
53. E. Shustorovich, and H. Sellers Surf. Sci. Rep. 31 1998 1
54. S.M. Auerbach Int. Rev. Phys. Chem. 19 2000 155
55. M. Schroeder, P. Smilauer, and D.E. Wolf Phys. Rev. B 55 1997 10814
56. J.M. Sanchez, F. Ducastelle, and D. Gratias Physica A 128 1984 334
57. A. Van der Ven, and G. Ceder Phys. Rev. B 64 2001 184307
58. N. Castin, and L. Malerba J. Chem. Phys. 132 2010 074507
59. T. Rehman, M. Tech thesis, Development of cluster expansion model for predicting activation barrier of atomic processes for studying thin film growth, Kanpur, Indian Institute of Technology Kanpur, 2012.
60. T. Rehman, M. Jaipal, and A. Chatterjee J. Comput. Phys. 2013 http://dx.doi.org/10.1016/j.jcp.2013.03.005
61. X.W. Zhou, R.A. Johnson, and H.N.G. Wadley Phys. Rev. B 69 2004 144113
62. M.S. Daw, and M.I. Baskes Phys. Rev. B 29 1984 6443
63. A. Van der Ven, G. Ceder, M. Asta, and P.D. Tepesch Phys. Rev. B 64 2001 184307
64. D. Sheppard, R. Terrell, and G. Henkelman J. Chem. Phys. 128 2008 134106
65. G.H. Vineyard J. Phys. Chem. Solids 3 1957 121
66. R.P. McRae, and B.C. Garrett J. Chem. Phys. 98 1993 6929
67. A.F. Voter, and J.D. Doll J. Chem. Phys. 82 1985 80
68. C.L. Liu, J.M. Cohen, J.B. Adams, and A.F. Voter Surf. Sci. 253 1991 334
69. Z.-P. Shi, Z. Zhang, A.K. Swan, and J.F. Wendelken Phys. Rev. Lett. 76 1996 4927
70. S.M. Foiles, M.I. Baskes, and M.S. Daw Phys. Rev. B 33 1986 7983
71. B.D. Yu, and M. Scheffler Phys. Rev. Lett. 77 1996 1095
72. K.-D. Shiang Phys. Lett. A 180 1993 444
73. R.T. Tung, and W.R. Graham Surf. Sci. 97 1980 73
74. M.H. Langelaar, M. Breeman, and D.O. Boerma Surf. Sci. 352-354 1996 597
75. M. Breeman, and D.O. Boerma Surf. Sci. 269/270 1992 224
76. J.J. De Miguel, A. Sánchez, A. Cebollada, J.M. Gallego, J. Ferrón, and S. Ferrer Surf. Sci. 189-190 1987 1062
77. H.J. Ernst, F. Fabre, and J. Lapujoulade Phys. Rev. B 46 1992 1929