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Al particles are widely used as a metal reductant in the thermite, and a native Al2O3 film always forms on the particle surface as a passivating oxide shell. The diffusions of Al and O atom through the oxide shell will influence the structure and thermodynamic properties of Al2O3, and thus the ignition process of the thermite. In this work, the thermodynamics properties of -Al2O3, -Al2O3 doped by Al interstitial atom and -Al2O3 doped by O interstitial atom under high pressure and temperature are comparatively investigated by the first-principles calculations based on density-functional theory and quasi-harhmonic Debye model. The effects of the doping of Al and O interstitial atoms on the thermodynamic properties of -Al2O3 are discussed. The results indicate that the doping of the Al and O interstitial atoms will reduce the bulk modulus, and increase the volume thermal expansion coefficient and constant volume heat capacity of -Al2O3. Therefore, the diffusions of Al and O atom will make the oxide shell more ductile, and adverse to the spallation during the ignition of Al particles.
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Keywords:
- interstitial atoms /
- thermodynamic properties /
- -Al2O3 /
- first-principle
[1] Trunov M A, Schoenitz M, Dreizin E L 2006 Combustion Theory and Modelling 10 603
[2] Bockmon B, Pantoya M, Son S F, Asay B W, Mang J T 2005 J. Appl. Phys. 98 064903
[3] Trunov M A, Schoenitz M, Zhu X Y, Dreizin E L 2005 Combust. Flame. 140 310
[4] Levin I, Brandon D 1998 J. Am. Ceram. Soc. 81 1995
[5] Park K, Lee D, Rai A, Mukherjee D, Zachariah M R 2005 J. Phys. Chem. B 109 7290
[6] Rai A, Lee D, Park K, Zachariah M R 2004 J. Phys. Chem. B 108 14793
[7] Rai A, Park K, Zhou L, Zachariah M R 2006 Combustion Theory and Modelling 10 843
[8] Campbell T, Kalia R K, Nakano A, Vashishta P, Ogata S, Rodgers S 1999 Phys. Rev. Lett. 82 4866
[9] Levitas V I, Asay B W, Son S F, Pantoya M 2006 Appl. Phys. Lett. 89 071909
[10] Levitas V I, Asay B W, Son S F, Pantoya M 2007 J. Appl. Phys. 101 083524
[11] Levitas V I, Pantoya M L, Dikici B 2008 Appl. Phys. Lett. 92 011921
[12] Levitas V I 2013 Phil. Trans. R. Soc. A 371 20120215
[13] Bergsmark E, Simensen C J, Kofstad P 1989 Mater. Sci. Eng. A 120 91
[14] Zhou L, Piekiel N, Chowdhury S, Zachariah M R 2010 J. Phys. Chem. C 114 14269
[15] Chowdhury S, Sullivan K, Piekiel N, Zhou L, Zachariah M R 2010 J. Phys. Chem. C 114 9191
[16] Sullivan K T, Chiou W A, Fiore R, Zachariah M R 2010 Appl. Phys. Lett. 97 133104
[17] Jian G, Piekiel N W, Zachariah M R 2012 J. Phys. Chem. C 116 26881
[18] Egan G C, Sullivan K T, LaGrange T, Reed B W 2014 J. Appl. Phys. 115 084903
[19] Hobenberg P, Kohn W 1964 Phys. Rev. 136 B864
[20] Kohn W, Sham L J 1965 Phys. Rev. 140 A1133
[21] Payne M C, Teter M P, Allen D C, Arias T A, Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045
[22] Milman V, Winkler B, White J A, Pickard C J, Payne M C, Akhmatskaya E V, Nobes R H 2000 Int. J. Quantum Chem. 77 895
[23] Perdew J P, Burke K, Ernzerhof M 1995 Phys. Rev. Lett. 77 3865
[24] Vanderbilt D 1990 Phys. Rev. B 41 7892
[25] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[26] Murnaghan F D 1994 Proc. Natl. Acad. Sci. USA 30 244
[27] Blanco M A, Francisco E, Luaña V 2004 Comput. Phys. Commun. 158 57
[28] Schreiber E, Anderson O L, Soga N 1973 Elastic Constants and Their Measurement（New York:McGraw-Hill, Inc.) pp24-31
[29] Lee W E, Lagerlof K P D 1985 J. Electron Microsc. Tech. 2 247
[30] Gladden J R, Jin H S, Maynard J D, Saxe P W, Page Y L 2004 Appl. Phys. Lett. 85 392
[31] Hovis D B, Reddy A, Heuer A H 2006 Appl. Phys. Lett. 88 131920
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[1] Trunov M A, Schoenitz M, Dreizin E L 2006 Combustion Theory and Modelling 10 603
[2] Bockmon B, Pantoya M, Son S F, Asay B W, Mang J T 2005 J. Appl. Phys. 98 064903
[3] Trunov M A, Schoenitz M, Zhu X Y, Dreizin E L 2005 Combust. Flame. 140 310
[4] Levin I, Brandon D 1998 J. Am. Ceram. Soc. 81 1995
[5] Park K, Lee D, Rai A, Mukherjee D, Zachariah M R 2005 J. Phys. Chem. B 109 7290
[6] Rai A, Lee D, Park K, Zachariah M R 2004 J. Phys. Chem. B 108 14793
[7] Rai A, Park K, Zhou L, Zachariah M R 2006 Combustion Theory and Modelling 10 843
[8] Campbell T, Kalia R K, Nakano A, Vashishta P, Ogata S, Rodgers S 1999 Phys. Rev. Lett. 82 4866
[9] Levitas V I, Asay B W, Son S F, Pantoya M 2006 Appl. Phys. Lett. 89 071909
[10] Levitas V I, Asay B W, Son S F, Pantoya M 2007 J. Appl. Phys. 101 083524
[11] Levitas V I, Pantoya M L, Dikici B 2008 Appl. Phys. Lett. 92 011921
[12] Levitas V I 2013 Phil. Trans. R. Soc. A 371 20120215
[13] Bergsmark E, Simensen C J, Kofstad P 1989 Mater. Sci. Eng. A 120 91
[14] Zhou L, Piekiel N, Chowdhury S, Zachariah M R 2010 J. Phys. Chem. C 114 14269
[15] Chowdhury S, Sullivan K, Piekiel N, Zhou L, Zachariah M R 2010 J. Phys. Chem. C 114 9191
[16] Sullivan K T, Chiou W A, Fiore R, Zachariah M R 2010 Appl. Phys. Lett. 97 133104
[17] Jian G, Piekiel N W, Zachariah M R 2012 J. Phys. Chem. C 116 26881
[18] Egan G C, Sullivan K T, LaGrange T, Reed B W 2014 J. Appl. Phys. 115 084903
[19] Hobenberg P, Kohn W 1964 Phys. Rev. 136 B864
[20] Kohn W, Sham L J 1965 Phys. Rev. 140 A1133
[21] Payne M C, Teter M P, Allen D C, Arias T A, Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045
[22] Milman V, Winkler B, White J A, Pickard C J, Payne M C, Akhmatskaya E V, Nobes R H 2000 Int. J. Quantum Chem. 77 895
[23] Perdew J P, Burke K, Ernzerhof M 1995 Phys. Rev. Lett. 77 3865
[24] Vanderbilt D 1990 Phys. Rev. B 41 7892
[25] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[26] Murnaghan F D 1994 Proc. Natl. Acad. Sci. USA 30 244
[27] Blanco M A, Francisco E, Luaña V 2004 Comput. Phys. Commun. 158 57
[28] Schreiber E, Anderson O L, Soga N 1973 Elastic Constants and Their Measurement（New York:McGraw-Hill, Inc.) pp24-31
[29] Lee W E, Lagerlof K P D 1985 J. Electron Microsc. Tech. 2 247
[30] Gladden J R, Jin H S, Maynard J D, Saxe P W, Page Y L 2004 Appl. Phys. Lett. 85 392
[31] Hovis D B, Reddy A, Heuer A H 2006 Appl. Phys. Lett. 88 131920
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