Influence of surface orientation and defects on early-stage oxidation and ultrathin oxide growth on pure copper

Philosophical Magazine

Volumn 91, Issue 32, 2011, Pages 4073-4088

  Jeon, Byoungseon ^a   Sankaranarayanan, Subramanian K R S ^b   Van Duin, Adri C T ^c   Ramanathan, Shriram ^a  

^a HARVARD UNIVERSITY   (United States)

^b ARGONNE NATIONAL LABORATORY   (United States)

^c The Pennsylvania State University   (United States)

Author keywords

Copper; Molecular dynamics; Oxidation; ReaxFF

Indexed keywords

COPPER SURFACE; CU ATOMS; HIGHER TEMPERATURES; HOLLOW SITES; KEY ELEMENTS; METAL SUBSTRATE; MOLECULAR DYNAMICS SIMULATIONS; MULTIPLE-GROUP; NANO SCALE; OXIDATION AND OXIDES; OXIDATION KINETICS; OXIDATION RATES; OXIDE LAYER; OXIDE LAYER GROWTH; OXYGEN ADSORPTION; PURE COPPER; REAXFF; STRUCTURE FACTORS; SURFACE DISORDER; SURFACE ORIENTATION; SURFACE OXIDE; TEMPERATURE CONDITIONS; THEORETICAL STUDY; ULTRA-THIN OXIDE;

COPPER; CRYSTAL ORIENTATION; GAS ADSORPTION; GROWTH KINETICS; KINETICS; METALLIC GLASS; MOLECULAR DYNAMICS; MOLECULAR ORIENTATION; OXIDATION; OXYGEN; SINGLE CRYSTAL SURFACES; SURFACE DEFECTS; SURFACE RECONSTRUCTION; TEMPERATURE;

SURFACE MORPHOLOGY;

EID: 84855439156     PISSN: 14786435     EISSN: 14786443     Source Type: Journal    
DOI: 10.1080/14786435.2011.598881     Document Type: Article

References (53)

1. S. Ghosh, D.K. Avasthi, P. Shah, V. Ganesan, A. Gupta, D. Sarangi, R. Bhattacharya and W. Assmann, Vacuum 57 (2000) p.377.
2. A. Chowdhuri, P. Sharma, V. Gupta, K. Sreenivas and K.V. Rao, J. Appl. Phys. 92 (2002) p.2172.
3. C.T. Hsieh, J.M. Chen, H.H. Lin and H.C. Shih, Appl. Phys. Lett. 83 (2003) p.3383.
4. W. Wang, Z. Liu, Y. Liu, C. Xu, C. Zheng and G. Wang, Appl. Phys. A 76 (2003), p.417; DOI: 10.1007/s00339-002-1514-5.
5. S. Anandan, X. Wen and S. Yang, Mater. Chem. Phys. 93 (2005) p.35.
6. S. Bennici and A. Gervasini, Appl. Catal. B Environmental 62 (2006) p.336.
7. W.S. Min, D.J. Kim, S.G. Pyo, S.J. Park, J.T. Choi and S. Kim, Thin Solid Films 515 (2007) p.3875.
8. F.W. Young, J.V. Cathcart and A.T. Gwathmey, Acta Metallurgica 4 (1956) p.145.
9. G. Zhou and J.C. Yang, J. Mater. Res. 20 (2005) p.1684.
10. N. Cabrera and N.F. Mott, Rep. Prog. Phys. 12 (1949) p.163.
11. J.C. Yang, B. Kolasa, J.M. Gibson and M. Yeadon, Appl. Phys. Lett. 73 (1998) p.2841.
12. M. Lampimaki, K. Lahtonen, M. Hirsimaki and M. Valden, J. Chem. Phys. 126 (2007) p.034703.
13. J. Li, J.W. Mayer and E.G. Colgan, J. Appl. Phys. 70 (1991) p.2820.
14. Y.Z. Hu, R. Sharangpani and S.P. Tay, J. Vacuum Sci. Technol. A: Vacuum, Surf. Films 18 (2000) p.2527.
15. T. Fujita, Y. Okawa, Y. Matsumoto and K. Tanaka, Phys. Rev. B 54 (1996) p.2167.
16. K. Tanaka, T. Fujita and Y. Okawa, Surf. Sci. 401 (1998) p.L407.
17. J.C. Yang, M. Yeadon, B. Kolasa and J.M. Gibson, Appl. Phys. Lett. 70 (1997) p.3522.
18. J.C. Yang, D. Evan and L. Tropia, Appl. Phys. Lett. 81 (2002) p.241.
19. G. Zhou and J.C. Yang, Phys. Rev. Lett. 89 (2002) p.106101.
20. G. Zhou and J.C. Yang, Appl. Surf. Sci. 210 (2003) p.165.
21. G. Zhou and J.C. Yang, Surf. Sci. 531 (2003) p.359.
22. G. Zhou and J.C. Yang, Surf. Sci. 559 (2004) p.100.
23. M.P. Allen and D.J. Tildesley, Computer Simulation of Liquids, Oxford Science Publications, Oxford, 1987.
24. N. Metropolis, A.W. Rosenbluth, M.N. Rosenbluth, A.H. Teller and E. Teller, J. Chem. Phys. 21 (1953) p.1087.
25. S. Stolbov and T.S. Rahman, J. Chem. Phys. 117 (2002) p.8523.
26. A. Soon, M. Todorova, B. Delley and C. Stampfl, Phys. Rev. B 73 (2006) p.165424.
27. A. Soon, M. Todorova, B. Delley and C. Stampfl, Phys. Rev. B 75 (2007) p.125420.
28. S. Jaatinen, J. Blomqvist, P. Salo, A. Puisto, M. Alatalo, M. Hirsimaki, M. Ahonen and M. Valden, Phys. Rev. B 75 (2007) p.075402.
29. X. Duan, O. Warschkow, A. Soon, B. Delley and C. Stampfl, Phys. Rev. B 81 (2010) p.075430.
30. C. Sendner, S. Sakong and A. Gross, Surf. Sci. 600 (2006) p.3258.
31. X. Han, R. McAfee and J.C. Yang, Multidisc. Model. Mater. Struct. 3 (2007) p.43.
32. G. Zhou, X. Chen, D. Gallagher and J.C. Yang, Appl. Phys. Lett. 93 (2008) p.123104.
33. A.K. Rappe and W.A. Goddard, J. Phys. Chem. 95 (1991) p.3358.
34. F.H. Streitz and J.W. Mintmire, Phys. Rev. B 50 (1994) p.11996.
35. X.W. Zhou, H.N.G. Wadley, J.S. Filhol and M.N. Neurock, Phys. Rev. B 69 (2004) p.035402.
36. A.C.T. van Duin, S. Dasgupta, F. Lorant and W.A. Goddard, J. Phys. Chem. A 105 (2001) p.9396.
37. A.C.T. van Duin, A. Strachan, S. Stewman, Q. Zhang, X. Xu and W.A. Goddard, J. Phys. Chem. A 107 (2003) p.3803.
38. W.J. Mortier, S.K. Ghosh and S. Shankar, J. Amer. Chem. Soc. 108 (1986) p.4315.
39. G.O.A. Janssens, B.G. Baekelandt, H. Toufar, W.J. Mortier and R.A. Schoonheydt, J. Phys. Chem. 99 (1995) p.3251.
40. S.K.R.S. Sankaranarayanan and S. Ramanathan, Phys. Rev. B 78 (2008) p.085420.
41. B. Jeon, S.K. Sankaranarayanan and S. Ramanathan, J. Phys. Chem. C 115 (2011) p.6571.
42. A.C.T. van Duin, V.S. Bryantsev, M.S. Diallo, W.A. Goddard, O. Rahaman, D.J. Doren, D. Raymand and K. Hermansson, J. Phys. Chem. A 114 (2010) p.9507.
43. K. Nomura, R.K. Kalia, A. Nakano and P. Vashishta, Comput. Phys. Commun. 178 (2008) p.73.
44. I. Lazic and B. Thijsse, Exploring simulation methods for self-healing oxide films, in Materials Research Society Symposium Proceedings, Vol. 978, 0978-GG08-05, 2007.
45. I. Lazic, Atomic scale simulation of oxide and metal film growth, PhD dissertation, Delft University of Technology, Delft, Netherlands, 2009.
46. W.H. Press, B.P. Flannery, S.A. Teukolsky and W.T. Vetterling, Numerical Recipes in Fortran: The Art of Scientific Computing, 2nd ed., Cambridge University Press, New York, 1992.
47. X.Y. Pang, L.Q. Xue and G.C. Wang, Langmuir 23 (2007), p.4910; PMID: 17388612.
48. S.K.R.S. Sankaranarayanan, E. Kaxiras and S. Ramanathan, Phys. Rev. Lett. 102 (2009) p.095504.
49. S.K.R.S. Sankaranarayanan and S. Ramanathan, J. Phys. Chem. C 114 (2010) p.6631.
50. H. Berendsen, J. Postma, W. Gunsterenvan, A. Di Nola and J. Haak, J. Chem. Phys. 81 (1984) p.3684.
51. F. Besenbacher and J.K. Nørskov, Prog. Surf. Sci. 44 (1993) p.5.
52. L.S. Wang, H. Wu, S.R. Desai and L. Lou, Phys. Rev. B 53 (1996) p.8028.
53. T. Matsumoto, R.A. Bennett, P. Stone, T. Yamada, K. Domen and M. Bowker, Surf. Sci. 471 (2001) p.225.