Ab initio thermodynamic study of the structure and chemical bonding of a β -Ni1-x Alx /α -Al2 O3 interface

Physical Review B - Condensed Matter and Materials Physics

Volumn 80, Issue 20, 2009, Pages

  Li, Hongtao ^a,b   Feng, Jiwei ^a   Zhang, Wenqing ^a   Jiang, Wan ^a   Gu, Hui ^a   Smith, John R ^c  

^a SHANGHAI INSTITUTE OF CERAMICS   (China)

^b UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

^c UNIVERSITY OF MICHIGAN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77954745355     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.80.205422     Document Type: Article

References (56)

1. Metal-Ceramic Interfaces, edited by, M. Ruhle, A. G. Evans, M. F. Ashby, and, J. R. Hirth, (Pergamon, Oxford, 1990).
2. F. Ernst, Mater. Sci. Eng. R. 14, 97 (1995). 10.1016/0927-796X(95)80001-8
3. M. W. Finnis, J. Phys.: Condens. Matter 8, 5811 (1996). 10.1088/0953-8984/8/32/003
4. D. B. Miracle, Acta Metall. Mater. 41, 649 (1993). 10.1016/0956-7151(93) 90001-9 (Pubitemid 23641109)
5. A. Rabiei and A. G. Evans, Acta Mater. 48, 3963 (2000). 10.1016/S1359-6454(00)00171-3
6. J. Doychak, J. L. Smialek, and T. E. Mitchell, Metall. Mater. Trans. As 20, 499 (1989). 10.1007/BF02653930
7. H. J. Grabke, G. Kurbatov, and H. J. Schmutzler, Oxid. Met. 43, 97 (1995). 10.1007/BF01046749
8. J. C. Yang, E. Schumann, H. Müllejans, and M. Rühle, J. Phys. D 29, 1716 (1996). 10.1088/0022-3727/29/7/006
9. H. J. Grabke, Intermetallics 7, 1153 (1999). 10.1016/S0966-9795(99)00037- 0 (Pubitemid 30500390)
10. C. Leyens, B. A. Pint, and I. G. Wright, Surf. Coat. Technol. 133-134, 15 (2000). 10.1016/S0257-8972(00)00878-1
11. J. A. Haynes, K. L. More, B. A. Pint, I. G. Wright, K. Cooley, and Y. Zhang, Mater. Sci. Forum 369-372, 679 (2001). 10.4028/www.scientific.net/MSF. 369-372.679
12. J. A. Haynes, B. A. Pint, K. L. More, I. G. Wright, and Y. Zhang, Oxid. Met. 58, 513 (2002). 10.1023/A:1020525123056
13. P. Y. Hou and K. Priimak, Oxid. Met. 63, 113 (2005). 10.1007/s11085-005- 1954-3 (Pubitemid 40231843)
14. A. Stierle, F. Renner, R. Streitel, and H. Dosch, Phys. Rev. B 64, 165413 (2001). 10.1103/PhysRevB.64.165413
15. A. Stierle, F. Renner, R. Streitel, H. Dosch, W. Drube, and B. C. Cowie, Science 303, 1652 (2004). 10.1126/science.1094060 (Pubitemid 38338320)
16. G. Kresse, M. Schmid, E. Napetschnig, M. Shishkin, L. Kohler, and P. Varga, Science 308, 1440 (2005). 10.1126/science.1107783 (Pubitemid 40796131)
17. B. Meyer and M. Fähnle, Phys. Rev. B 59, 6072 (1999), and references therein. 10.1103/PhysRevB.59.6072
18. W. Zhang, J. R. Smith, and X. G. Wang, Phys. Rev. B 70, 024103 (2004), and references therein. 10.1103/PhysRevB.70.024103
19. I. G. Batyrev, A. Alavi, and M. W. Finnis, Phys. Rev. B 62, 4698 (2000). 10.1103/PhysRevB.62.4698
20. X. G. Wang, A. Chaka, and M. Scheffler, Phys. Rev. Lett. 84, 3650 (2000). 10.1103/PhysRevLett.84.3650
21. W. Zhang and J. R. Smith, Phys. Rev. B 61, 16883 (2000). 10.1103/PhysRevB.61.16883
22. A. Y. Lozovoi, A. Alavi, and M. W. Finnis, Comput. Phys. Commun. 137, 174 (2001). 10.1016/S0010-4655(01)00178-3 (Pubitemid 32495629)
23. J. G. Gay, J. R. Smith, Roy Richter, F. J. Arlinghaus, and R. H. Wagoner, J. Vac. Sci. Technol. A 2, 931 (1984). 10.1116/1.572482
24. J. C. Boettger, Phys. Rev. B 49, 16798 (1994). 10.1103/PhysRevB.49.16798
25. P. Błoński and A. Kiejna, Surf. Sci. 601, 123 (2007). 10.1016/j.susc.2006.09.013 (Pubitemid 44958873)
26. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993). 10.1103/PhysRevB.47.558
27. G. Kresse and J. Fürthmuller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
28. G. Kresse and J. Hafner, J. Phys.: Condens. Matter 6, 8245 (1994). 10.1088/0953-8984/6/40/015
29. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990). 10.1103/PhysRevB.41.7892
30. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992). 10.1103/PhysRevB.46. 6671
31. Ralph W. G. Wyckoff, Crystal Structures, 2nd ed. (Interscience, New York, 1964), Vol. 2.
32. J. W. Feng, W. Q. Zhang, and W. Jiang, Phys. Rev. B 72, 115423 (2005). 10.1103/PhysRevB.72.115423 (Pubitemid 43029009)
33. A. Q. Jiang, N. Awasthi, A. N. Kolmogorov, W. Setyawan, A. Borjesson, K. Bolton, A. R. Harutyunyan, and S. Curtarolo, Phys. Rev. B 75, 205426 (2007). 10.1103/PhysRevB.75.205426
34. W. Zhang, J. R. Smith, and A. G. Evans, Acta Mater. 50, 3803 (2002), and references therein. 10.1016/S1359-6454(02)00177-5 (Pubitemid 34974806)
35. R. M. Jaeger, H. Kuhlenbeck, H. J. Freund, M. Wuttig, W. Hoffmann, R. Franchy, and H. Ibach, Surf. Sci. 259, 235 (1991). 10.1016/0039-6028(91)90555-7
36. M. Klimenkov, S. Nepijko, H. Kuhlenbeck, and H. J. Freund, Surf. Sci. 385, 66 (1997). 10.1016/S0039-6028(97)00150-7
37. G. Ceballos, Z. Song, J. I. Pascual, H. P. Rust, H. Conrad, M. Baumer, and H. J. Freund, Chem. Phys. Lett. 359, 41 (2002). 10.1016/S0009-2614(02)00578- X
38. M. Kulawik, N. Nilius, H. P. Rust, and H. J. Freund, Phys. Rev. Lett. 91, 256101 (2003). 10.1103/PhysRevLett.91.256101
39. Y. Lykhach, V. Moroz, and M. Yoshitake, Appl. Surf. Sci. 241, 250 (2005). 10.1016/j.apsusc.2004.09.041 (Pubitemid 40114226)
40. J. R. Smith and W. Zhang, Acta Mater. 48, 4395 (2000). 10.1016/S1359-6454(00)00226-3 (Pubitemid 32029833)
41. D. J. Siegel, L. G. Hector, and J. B. Adams, Surf. Sci. 498, 321 (2002). 10.1016/S0039-6028(01)01811-8 (Pubitemid 34154098)
42. J. Schnitker and D. J. Srolovitz, Modell. Simul. Mater. Sci. Eng. 6, 153 (1998). 10.1088/0965-0393/6/2/005
43. L. A. Bruce and H. Jaeger, Philos. Mag. A 38, 223 (1978). 10.1080/01418617808239230
44. J. H. van der Merwe, Philos. Mag. A 45, 145 (1982). 10.1080/ 01418618208243908
45. E. Bauer and J. H. van der Merwe, Phys. Rev. B 33, 3657 (1986). 10.1103/PhysRevB.33.3657
46. A. Vlad, A. Stierle, N. Kasper, H. Dosch, and M. Rühle, J. Mater. Res. 21, 3047 (2006). 10.1557/jmr.2006.0397 (Pubitemid 46117175)
47. R. X. Hu and P. Nash, J. Mater. Sci. 40, 1067 (2005). 10.1007/s10853-005-6918-0
48. A. J. Bradley and A. Taylor, Proc. Roy. Soc. London, Ser. A 159, 56 (1937). 10.1098/rspa.1937.0056
49. M. W. Chase, C. A. Davies, J. R. Downey, D. J. Frurip, R. A. McDonald, and A. N. Syverud, JANAF Thermochemical Tables J. Phys.Chem. Ref. Data Vol. 14, 3rd ed. (American Institute of Physics, New York, 1985).
50. R. Krachler, H. Ipser, and K. L. Komarek, J. Phys. Chem. Solids 50, 1127 (1989). 10.1016/0022-3697(89)90022-X (Pubitemid 20622128)
51. M. Hagen and M. W. Finnis, Philos. Mag. A 77, 447 (1998).
52. H. Okamoto, J. Phase Equilib. 14, 257 (1993). 10.1007/BF02667823
53. J. Smialek and I. Glenn, in Physical Metallurgy, edited by, R. W. Cahn, and, P. Hassen, (Elsevier Science, Amsterdam, 1996), Chap..
54. J. Libuda, F. Winkelmann, M. Bäumer, H. J. Freund, T. Bertrams, H. Neddermeyer, and K. Muller, Surf. Sci. 318, 61 (1994). 10.1016/0039-6028(94) 90341-7
55. P. Y. Hou, Annu. Rev. Mater. Res. 38, 275 (2008). 10.1146/annurev.matsci. 38.060407.130323
56. J. F. Silvain, J. C. Bihr, and J. Douin, Composites, Part A 29, 1175 (1998).