Structure, bonding, and adhesion at the TiC(100)/Fe(110) interface from first principles

Journal of Chemical Physics

Volumn 118, Issue 19, 2003, Pages 8982-8996

  Arya, A ^a   Carter, Emily A ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADHESION; APPROXIMATION THEORY; BONDING; CRACK PROPAGATION; CRYSTAL ATOMIC STRUCTURE; CRYSTAL LATTICES; DENSITY (SPECIFIC GRAVITY); IRON; PROBABILITY DENSITY FUNCTION; PROTECTIVE COATINGS; RELAXATION PROCESSES; TITANIUM CARBIDE;

COVALENT BONDING; METAL CARBIDE CERAMICS; PSEUDOPOTENTIAL BASED DENSITY FUNCTIONAL INVESTIGATION;

INTERFACES (MATERIALS);

EID: 0038205307     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1565323     Document Type: Article

References (76)

1. L. E. Toth, in Transition Metal Carbides and Nitrides (Academic Press, New York, 1971).
2. J.-L. Calais, Adv. Phys. 26, 847 (1977) and references therein.
3. A. Neckel, Int. J. Quantum Chem. 23, 1317 (1983) and references therein.
4. B. G. Hyde, J. G. Thompson, and R. L. Withers, in Materials Science and Technology, edited by R. W. Cahn, P. Haasen, and E. J. Kramer, Vol. 11, edited by M. V. Swain (VCH, New York, 1993), p. 1.
5. R. Telle, in Materials Science and Technology, edited by R. W. Cahn, P. Haasen, and E. J. Kramer, Vol. 11, edited by M. V. Swain (VCH, New York, 1993), p. 119.
6. F. B. Pickering, in Materials Science and Technology, edited by R. W. Cahn, P. Haasen, and E. J. Kramer, Vol. 7, edited by F. B. Pickering (VCH, New York, 1992), p. 335.
7. F. Benesovsky, R. Kieffer, and P. Ettmayer, in Encyclopedia of Chemical Technology, edited by H. Mark, et al. (Wiley, New York, 1981), p. 871.
8. K. Schwarz, CRC Crit. Rev. Solid State Mater. Sci. 13, 11 (1987), and references therein.
9. J. E. Truman, in Materials Science and Technology, edited by R. W. Cahn, P. Haasen, and E. J. Kramer, Vol. 7, edited by F. B. Pickering (VCH, New York, 1992), p. 527.
10. Proceedings of "Coatings for High Temperature Applications," edited by E. Lang (Elsevier Applied Science, London, 1983).
11. R. Freer, in The Physics and Chemistry of Carbides, Nitrides and Borides, edited by R. Freer, NATO ASI Series E: Applied Sciences, Vol. 185 (Plenum, New York, 1989).
12. L. I. Johansson, Surf. Sci. Rep. 21, 177 (1995).
13. V. A. Fomichev and M. A. Rumsh, J. Phys. Chem. Solids 29, 1015 (1968).
14. V. V. Khvostov, I. Yu. Konyashin, E. N. Shouleshov, V. G. Babaev, and M. B. Guseva, Appl. Surf. Sci. 157, 178 (2000).
15. M. Mizuno, I. Tanaka, and H. Adachi, Acta Mater. 46, 1637 (1998).
16. Z.-G. Yang and M. Enomoto, Metall. Mater. Trans. A 32, 267 (2001).
17. A. Christensen, E. A. A. Jarvis, and E. A. Carter, in Chemical Dynamics in Extreme Environments, edited by R. A. Dressler, Advanced Series in Physical Chemistry, Vol. 11, series edited by C. Y. Ng (World Scientific, Singapore, 2001), pp. 490-546.
18. J.-G. Li, J. Am. Ceram. Soc. 75, 3118 (1992).
19. F. Ernst, Mater. Sci. Eng., R. 14, 97 (1995).
20. M. W. Finnis, J. Phys.: Condens. Matter 8, 5811 (1996).
21. ASM Engineering Materials Reference Book (ASM International, Metals Park, OH, 1989).
22. Smithells Metals Reference Book, edited by E. A. Brandes and G. B. Book (Butterworth-Heinemann, Oxford, 1998).
23. CRC Materials Science and Engineering Handbook, edited by J. F. Shackleford. W. Alexander, and J. S. Park (CRC, Boca Raton, 1994).
24. I. Barin, O. Knacke, and O. Kubaschewski, Thermochemical Properties of Inorganic Substances (Springer, Berlin, 1989).
25. H. Adachi, M. Tsukada, and C. Satoko, J. Phys. Soc. Jpn. 45, 875 (1978).
26. D. E. Ellis and G. S. Painter, Phys. Rev. B 2, 2887 (1970).
27. D. D. Koelling and G. O. Arbman, J. Phys. F: Met. Phys. 5, 2041 (1975).
28. O. K. Andersen, O. Jepsen, and M. Sob, in Electronic Band Structure and its Applications, edited by M. Yussouff, Springer Lecture Notes in Physics Vol. 283 (Springer, Berlin, 1987), p. 1.
29. O. K. Andersen, Phys. Rev. B 12, 3060 (1975).
30. A. Dominguez-Rodriguez and A. H. Heuer, in Surfaces and Interfaces of Ceramic Materials, edited by L. C. Dufour et al. (Kluwer, Dordrecht, 1989), p. 761.
31. S. Zaima, Y. Shibata, H. Adachi, C. Oshima, S. Otani, M. Aono, and Y. Ishizawa, Surf. Sci. 157, 380 (1985).
32. D. L. Price and B. R. Cooper, Phys. Rev. B 39, 4945 (1989).
33. C. Oshima, M. Aono, T. Tanaka, S. Kawai, S. Zaima, and Y. Zhibata, Surf. Sci. 102, 312 (1981).
34. A. Fujimori, F. Minami, and N. Tsuda, Surf. Sci. 121, 199 (1982).
35. E. Wimmer, A. Neckel, and A. J. Freeman, Phys. Rev. B31, 2370 (1985).
36. D. L. Price, J. M. Wills, and B. R. Cooper, Phys. Rev. Lett. 77, 3375 (1996).
37. K. Kobayashi, Jpn. J. Appl. Phys., Part 1 39, 4311 (2000).
38. F. R. de Boer, R. Boom, W. C. M. Mattens, A. R. Miedema, and A. K. Niessen, Cohesion in Metals (North-Holland, New York, 1988).
39. W. R. Tyson and W. A. Miller, Surf. Sci. 62, 267 (1977).
40. L. Vitos, A. V. Ruban, H. L. Skriver, and J. Kollar, Surf. Sci. 411, 186 (1998).
41. H. L. Skriver and N. M. Rosengaard, Phys. Rev. B 46, 7157 (1992).
42. A. Christensen and E. A. Carter, J. Chem. Phys. 114, 5816 (2001).
43. E. A. A. Jarvis, A. Christensen, and E. A. Carter, Surf. Sci. 487, 55 (2001).
44. E. A. A. Jarvis and E. A. Carter, Comput. Sci. Eng. 4, 33 (2002).
45. D. R. Jennison, C. Verdozzi, P. A. Schultz, and M. P. Sears, Phys. Rev. B 59, R15605 (1999).
46. D. R. Jennison and A. Bogicevic, Faraday Discuss, 114, 45 (1999).
47. D. R. Jennison and A. Bogicevic, Surf. Sci. 464, 108 (2000).
48. S. V. Dudiy, J. Hartford, and B. I. Lundqvist, Phys. Rev. Lett. 85, 1898 (2000).
49. S. V. Dudiy and B. I. Lundqvist, Phys. Rev. B 64, 045403 (2001).
50. S. V. Dudiy, Surf. Sci. 497, 171 (2002).
51. M. Christensen, S. V. Dudiy, and G. Washingtrom, Phys. Rev. B 65, 045408 (2002).
52. R. Benedek, A. Alavi, D. N. Seidman, L. H. Yang, D. A. Muller, and C. Woodward, Phys. Rev. Lett. 84, 3362 (2000).
53. Y. F. Zhukovskii, A. Kotomin, P. W. M. Jacobs, and A. M. Stoneham, Phys. Rev. Lett. 84, 1256 (2000).
54. R. Benedek, D. N. Seidman, M. Minkoff, L. H. Yang, and A. Alavi, Phys. Rev. B 60, 16094 (1999).
55. W. Zhang and J. R. Smith, Phys. Rev. B 61, 16883 (2000).
56. A. M. Stoneham, M. M. D. Ramos, and A. P. Sutton, Philos. Mag. A 67, 2221 (1993).
57. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992)
58. J. P. Perdew, K. Burke, and Y. Wang, ibid. 54, 16 533 (1996).
59. A. Christensen and E. A. Carter, Phys. Rev. B 58, 8050 (1998).
60. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 6512 (1981).
61. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996).
62. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996).
63. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990)
64. G. Kresse and J. Hafner, J. Phys.: Condens. Matter 6, 8245 (1994).
65. N. D. Mermin, Phys. Rev. 137, 1441 (1965).
66. L. Kleinman and D. M. Bylander, Phys. Rev. Lett. 48, 1425 (1982).
67. A. M. Rappe, K. M. Rabe, E. Kaxiras, and J. D. Joannopoulos, Phys. Rev. B 41, 1227 (1990).
68. D. Das, in Lectures on Methods of Electronic Structure Calculations, edited by V. Kumar, O. K. Andersen, and A. Mookerjee (World Scientific, Scientific, 1994), p. 1.
69. M. Methfessel and A. T. Paxton, Phys. Rev. B 40, 3616 (1989).
70. P. Villars and L. D. Calvert, Pearson's Handbook of Crystallographics Data on Intermetallics (ASM, Metals Park, OH, 1991).
71. V. L. Moruzzi, J. F. Janak, and A. R. Williams, Calculated Electronic Properties of Metals (Pergamon, New York, 1978).
72. E. G. Moroni, G. Kresse, J. Hafner, and J. Furthmüller, Phys. Rev. B 56, 15629 (1997).
73. F. D. Murnaghan, Proc. Natl. Acad. Sci. U.S.A. 30, 2344 (1944).
74. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
75. M. Aono and R. Souda, Jpn. J. Appl. Phys., Part 1 24, 1249 (1985).
76. W. D. Callister, Jr., Materials Science and Engineering (Wiley, New York, 2000), p. 193.