A perspective on modeling materials in extreme environments: Oxidation of ultrahigh-temperature ceramics

MRS Bulletin

Volumn 31, Issue 5, 2006, Pages 410-417

  Bongiorno, Angelo ^a,b   Först, Clemens J ^c   Kalia, Rajiv K ^d   Li, Ju ^e   Marschall, Jochen ^f,g   Nakano, Aiichiro ^h   Opeka, Mark M ^i,j   Talmy, Inna G ^i,j   Vashishta, Priya ^d,h   Yip, Sidney ^c,k,l,m  

^a GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

^b Institute of Technology   (United States)

^c MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

^d UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

^e Ohio State University   (United States)

^f SRI INTERNATIONAL   (United States)

^g SRI   (United States)

^h 477 Watts Hall ^*  (United States)

ⁱ NAVAL SURFACE WARFARE CENTER   (United States)

^j NAVAL SURFACE WARFARE CENTER   (United States)

^k AMERICAN PHYSICAL SOCIETY   (United States)

^l Material Research Society   (United States)

^m Massachusetts Institute of Technology Cambridge   (United States)

more..

Author keywords

Ceramic; Oxidation; Oxide; Simulation

Indexed keywords

CERAMIC MATERIALS; COMPUTATION THEORY; COMPUTER SIMULATION; MICROSTRUCTURE; OXIDATION; OXIDES;

COMPUTATIONAL CAPABILITIES; FIRST-PRINCIPLES; MATERIALS TECHNOLOGISTS; OXYGEN TRANSPORT;

MAGNETIC MATERIALS;

EID: 33744462646     PISSN: 08837694     EISSN: None     Source Type: Journal    
DOI: 10.1557/mrs2006.103     Document Type: Review

References (66)

1. Computational Science: Ensuring America's Competitiveness, report of the President's Information Technology Advisory Committee (PITAC), www.nitrd.gov/pitac (accessed April 2006).
2. Another recent call for community response is the NSF Blue Ribbon Panel report on Simulation-Based Engineering Science, www.ices.utexas.edu/events/ SBES_Final_Report.pdf (accessed April 2006).
3. S. Yip, ed., Handbook of Materials Modeling (Springer, New York, 2005).
4. AFOSR Specialist Meeting on Modeling Materials in Extreme Environments, Washington, D.C., September 24-25, 2005, alum.mit.edu/www/liju99/Papers/05/ME2 (accessed April 2006).
5. I.G. Talmy et al., in Proc. 22nd Annu. Conf. Composite, Advanced Ceramics, Materials, and Structures, edited by D. Bray (American Ceramic Society, Westerville, Ohio, 1998).
6. M.M. Opeka, I.G. Talmy, and J.A. Zaykoski, J. Mater. Sci. 39 (2004) p. 5887.
7. W.C. Beard, Research on Phase Equilibria between Boron Oxides and Refractory Oxides, including Silicon and Aluminum Oxides, Air Force Contract 33(616)-6509, Report 931-9 (AD 271937) (1962).
8. H.C. Graham, in Ceramics in Severe Environments, edited by W.W. Kriegel and H. Palmour (Plenum Press, New York, 1971).
9. L. Kaufman, E.V. Clougherty, and J.B. Berkowitz-Mattuck, Trans. Metall Society AME 239 (1967) p. 458.
10. J.B. Berkowitz-Mattuck, J. Electrochem. Soc. 113 (1966) p. 908.
11. C. Wagner, Zeitschrift für Physikalische Chemie, Abteilung B, Chemie der Elementarprozesse Aufbau der Materie 32 (1936) p. 447.
12. C.W. Wagner, in Atom Movements (American Society For Metals, Cleveland, Ohio, 1951) p. 153.
13. R.A. Rapp, High-Temperature Corrosion (American Chemical Society, Washington, D.C., 1980).
14. E. Opila, S. Levine, and J. Lorincz, J. Mater. Sci. 39 (2004) p. 5969.
15. I.G. Talmy, J.A. Zaykoski, M.M. Opeka, and S. Dallek, in High-Temperature Corrosion and Materials Chemistry III, edited by E.J. Opila, M.J. McNallan, D.A. Shores, and D.A. Shifler (The Electrochemical Society, Pennington, N.J., 2001) p. 144.
16. C. Vinckier, P. Coeckelberghs, G. Stevens, M. Heyns, and S. De Jaegere, J. Appl. Phys. 62 (1987) p. 1450.
17. S.A. Raspopov, A.G. Gusakov, A.D. Voropayev, and V.K. Grishin, in Fundamentals Aspects of High-Temperature Corrosion VI, edited by D.A. Shores, R.A. Rapp, and P. Hou (The Electrochemical Society, Pennington, N.J., 1996) p. 151.
18. D.E. Rosner and H.D. Allendorf, AIAA J. 6 (1968) p. 650.
19. D.E. Rosner and H.D. Allendorf, J. Phys. Chem. 74 (1970) p. 1829.
20. M.J.H. Balat, J. Eur. Ceram. Soc. 16 (1996) p. 55.
21. D.G. Fletcher and D.J. Bamford, Arcjet Flow Characterization Using Laser-Induced Fluorescence of Atomic Species (AIAA, 1998) paper 98-2458.
22. J.D. Bull, D.J. Rasky, and J.C. Karika, in Proc. 16th Conf. Metal Matrix, Carbon, and Ceramic Matrix Composites (Cocoa Beach, Fla., 1992) p. 247.
23. J.D. Bull, D.J. Rasky, H.K. Tran, and A. Balter-Peterson, in Proc. 17th Conf. Metal Matrix, Carbon, and Ceramic Matrix Composites, edited by J.D. Buckley (Cocoa Beach, Fla., 1993) p. 653.
24. A.G. Metcalfe, N.B. Eisner, D.T. Allen, E. Wuchina, M. Opeka, and E. Opila, Electrochem. Soc. Proc. 99-38 (1999) p. 489.
25. B.E. Deal and A.S. Grove, J. Appl. Phys. 36 (1965) p. 3770.
26. E.P. Gusev, H.C. Lu, T. Gustafsson, and E. Garfunkel, Phys. Rev. B 52 (1995) p. 1759.
27. E. Rosencher A. Straboni, S. Rigo, and G.O. Amsel, Appl. Phys. Lett. 34 (1979) p. 254.
28. D.R. Hamann, Phys. Rev. Lett. 81 (1998) p. 3447.
29. A. Bongiorno and A. Pasquarello, Microclectron. Eng. 59 (2001) p. 167.
30. A. Bongiorno and A. Pasquarello, Phys. Rev. Lett. 88 125901-1, 125901-4 (2002).
31. A. Bongiorno and A. Pasquarello, J. Phys.: Condens. Matter 15 (2003) p. S1553.
32. A. Bongiorno and A. Pasquarello, Phys. Rev. B 70 195312 (2004).
33. F.J. Norton, Nature 191 (1961) p. 701.
34. A. Bongiorno and A. Pasquarello, Phys. Rev. Lett. 93 086102 (2004).
35. A. Bongiorno and A. Pasquarello, Appl. Phys. Lett. 83 (2003) p. 1417.
36. A. Bongiorno, A. Pasquarello, M.S. Hybertsen, and L.C. Feldman, Pfcys. Rev. Lett. 90 186101 (2003).
37. A. Bongiorno and A. Pasquarello, Appl. Surf. Sci. 234 (2004) p. 190.
38. T. Campbell, R.K. Kalia, A. Nakano, P. Vashishta, S. Ogata, and S. Rodgers, Phys. Rev. Lett. 82 (1999) p. 4866.
39. T.J. Campbell, G. Aral, S. Ogata, R.K. Kalia, A. Nakano, and P. Vashishta, Phys. Rev. B 71 205413 (2005).
40. F.H. Streitz and J.W. Mintmire, Phys. Rev. B 50 (1994) p. 11996.
41. J.C. Sanchez-Lopez, A. Fernandez, C.F. Conde, A. Conde, C. Morant, and J.M. Sanz, Nanostruct. Mater. 7 (1996) p. 813.
42. J.W. Hinze, W.C. Tripp, and H.C. Graham, J. Electrochem. Soc. 122 (1975) p. 1249.
43. S.R. Levine, E.J. Opila, M.C. Halbig, J.D. Kiser, M. Singh, and J.A. Salem, J. Eur. Ceram. Soc. 22 (2002) p. 2757.
44. B.R. Rogers, Z. Song, J. Marschall, N. Queraltó, and C.A. Zorman, in High-Temperature Corrosion and Materials Chemistry V, edited by E. Opila (The Electrochemical Society, Pennington, N.J., 2004) p. 268.
45. J. Marschall, A. Chamberlain, D. Crunkleton, and B. Rogers, J. Spacecraft Rock. 41 (2004) p. 576.
46. T. Hoshino, M. Hata, S. Neya, Y. Nishioka, T. Watanabe, K. Tatsumura, and I. Ohdomari, Japanese J. Appl. Phys. 42 (2003) p. 3560.
47. T. Hoshino, M. Hata, S. Neya, Y. Nishioka, T. Watanabe, K. Tatsumura, and I. Ohdomari, Japanese J. Appl. Phys. 42 (2003) p. 6535.
48. A.M. Stoneham, M.A. Szymanski, and A.L. Shluger, Phys. Rev. B 63 241304-1, 241304-4 (2001).
49. A.S. Foster, A.L. Shluger, and R.M. Nieminen, Phys. Rev. Lett. 89 225901 (2002).
50. A.S. Foster, F. Lopez Gejo, A.L. Shluger, and R.M. Nieminen, Phys. Rev. B 65 174117 (2002).
51. S. Ogata, E. Lidorikis, F. Shimojo, A. Nakano, P. Vashishta, and R.K. Kalia, Comput. Phys. Commun. 138 (2001) p. 143.
52. S. Ogata, F. Shimojo, R.K. Kalia, A. Nakano, and P. Vashishta, J. Appl. Phys. 95 (2004) p. 5316.
53. A.C.T. van Duin, S. Dasgupta, F. Lorant, and W.A. Goddard, J. Phys. Chem. A 105 (2001) p. 9396.
54. L. Greengard and V. Rokhlin, J. Comput. Phys. 73 (1987) p. 325.
55. S. Ogata, T.J. Campbell, R.K. Kalia, A. Nakano, P. Vashishta, and S. Vemparala, Comput. Phys. Commun. 153 (2003) p. 445.
56. A. Nakano, Comput. Phys. Commun. 104 (1997) p. 59.
57. A. Nakano, R.K. Kalia, P. Vashishta, T.J. Campbell, S. Ogata, F. Shimojo, and S. Saini, Sci. Prog. 10 (2002) p. 263.
58. G. Henkelman and H. Jonsson, J. Chem. Phys. 113 (2000) p. 9978.
59. T. Zhu, J. Li, X. Lin, and S. Yip, J. Mech. Phys. Solids 53 (2005) p. 1597.
60. Y, Wang, L.Q. Chen, and A.G. Khachaturyan, Acta Metallurg. Mater. 41 (1993) p. 279.
61. L.Q. Chen, Annu. Rev. Mater. Res. 32 (2002) p. 113.
62. J.J. Hoyt, M. Asta, and A. Karma, Phys. Rev. Lett. 86 (2001) p. 5530.
63. A. Van der Ven, M.K. Aydinol, G. Ceder, G. Kresse, and J. Hafner, Phys. Rev. B 58 (1998) p. 2975.
64. S.L. Chen, S. Daniel, F. Zhang, Y.A. Chang, X.Y. Yan, F.Y. Xie, R. Schmid-Fetzer, and W.A. Dates, Calphad-Computer Coupling of Phase Diagrams and Thermochemistry 26 (2002) p. 175.
65. D. deFontaine, in Solid State Physics: Advances in Research and Applications, Vol. 47 (1994) p. 33.
66. A. van de Walle, M. Asta, and G. Ceder, in Calphad-Computer Coupling of Phase Diagrams and Thermochemistry 26 (2002) p. 539.