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Based on the density function theory, thermite reaction between Al and α-Fe2O3 at temperature 2000 K in canonical ensemble is investigated by ab initio molecular dynamics. In the simulation, with the increasing of the time, the number of the Fe–O bond decreases, while the numbers of Al–O bonds and Fe–Fe bonds increase. At the same time, the total charge quantity of Fe ions decreases and the total charge quantity of Al ions increases as time increases. In the Al/Fe2O3 thermite reaction, the redox reaction is observed, Al atoms are oxidized and the Fe ions are reduced. And then the rupture of Fe–O bonds and the formation of Al–O bonds happen at the interface. Whole redox reaction is completed in about 3 ps.
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Keywords:
- thermite reaction /
- density function theory /
- molecular dynamics /
- canonical ensemble
[1] Plovnick R H, Richards E A 2001 Mater. Res. Bull. 36 1487
[2] Ciurowa K W, Gamrat K, Sawowicz Z 2005 J. Therm. Anal. Calorim. 80 619
[3] Pan G P 1989 The Basis and Application of Pyrotechnics (Nanjing: Jiangsu Science and Technology Publishing House) pp6–21 (in Chinese) [潘功配 1989 烟火技术基础与应用 (南京: 江苏科学技术出版社)]第6–21页
[4] Tillotson T M, Gash A E, Simpson R L, Hrubesh L W, Satcher Jr J H, Poco J F 2001 J. Non-Cryst. Solids 285 338
[5] Simpson R L, Lee R, Tillotson T M 1999 U. S. Patent 9818262
[6] Manesh N A, Basu S, Kumar R 2010 Combust. Flame 157 476
[7] Menon L, Aurongzeb D, Patibandla S, Ram K B 2006 J. Appl. Phys. 100 034317
[8] Cheng J L, Hng H H, Ng H Y, Soon P C, Lee Y W 2010 J. Phys. Chem. Solids 71 90
[9] Cheng J L, Hng H H, Lee Y W, Du S W, Thadhani N N 2010 Combust. Flame 157 2241
[10] Zhang K, Rossi C, Rodriguez G A A, Tenailleau C, Alphonse P 2007 Appl. Phys. Lett. 91 113117
[11] Williams R A, Patel J V, Ermoline A, Schoenitz M, Dreizin E L 2013 Combust. Flame 160 734
[12] Wang Y, Li F S, Jiang W, Zhang X F, Guo X D 2008 Init. Pyrotechn. 4 11 (in Chinese) [王毅, 李凤生, 姜炜, 张先锋, 郭效德 2008 火工品 4 11]
[13] An T, Zhao F Q, Pei Q, Xiao L B, Xu S Y, Gao H X, Xing X L 2011 Chin. J. Inorg. Chem. 27 231 (in Chinese) [安亭, 赵凤起, 裴庆, 肖立柏, 徐司雨, 高红旭, 邢晓玲 2011 无机化学学报 27 231]
[14] Tomar V, Zhou M 2004 Mater. Sci. Forum. 157 465
[15] Tomar V, Zhou M 2006 Mater. Res. Soc. Symp. Proc. 896 0896-H08-03
[16] Tomar V, Zhou M 2006 Phys. Rev. B 73 174116
[17] Tomar V 2009 Molecular Modeling of Al-Fe2O3 Nanomaterial System: Nanocrystalline Material Deformation and Shock Wave Propagation Analyses (Saarbrcken: VDM)
[18] Xia D, Wang X Q 2012 Acta Phys. Sin. 61 130510 (in Chinese) [夏冬, 王新强 2012 物理学报 61 130510]
[19] Shimojo F, Nakano A, Kalia R K, Vashishta P 2008 Phys. Rev. E 77 066103
[20] Shimojo F, Nakano A, Kalia R K, Vashishta P 2009 Appl. Phys. Lett. 95 043114
[21] Shimojo F, Ohmura S, Nakano A, Kalia R K, Vashishta P 2011 Eur. Phys. J. Spec. Top. 196 53
[22] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[23] Vanderbilt D 1990 Phys. Rev. B 41 7892
[24] Nosè S 1984 Mol. Phys. 52 255
[25] Hoover W G 1985 Phys. Rev. A 31 1695
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[1] Plovnick R H, Richards E A 2001 Mater. Res. Bull. 36 1487
[2] Ciurowa K W, Gamrat K, Sawowicz Z 2005 J. Therm. Anal. Calorim. 80 619
[3] Pan G P 1989 The Basis and Application of Pyrotechnics (Nanjing: Jiangsu Science and Technology Publishing House) pp6–21 (in Chinese) [潘功配 1989 烟火技术基础与应用 (南京: 江苏科学技术出版社)]第6–21页
[4] Tillotson T M, Gash A E, Simpson R L, Hrubesh L W, Satcher Jr J H, Poco J F 2001 J. Non-Cryst. Solids 285 338
[5] Simpson R L, Lee R, Tillotson T M 1999 U. S. Patent 9818262
[6] Manesh N A, Basu S, Kumar R 2010 Combust. Flame 157 476
[7] Menon L, Aurongzeb D, Patibandla S, Ram K B 2006 J. Appl. Phys. 100 034317
[8] Cheng J L, Hng H H, Ng H Y, Soon P C, Lee Y W 2010 J. Phys. Chem. Solids 71 90
[9] Cheng J L, Hng H H, Lee Y W, Du S W, Thadhani N N 2010 Combust. Flame 157 2241
[10] Zhang K, Rossi C, Rodriguez G A A, Tenailleau C, Alphonse P 2007 Appl. Phys. Lett. 91 113117
[11] Williams R A, Patel J V, Ermoline A, Schoenitz M, Dreizin E L 2013 Combust. Flame 160 734
[12] Wang Y, Li F S, Jiang W, Zhang X F, Guo X D 2008 Init. Pyrotechn. 4 11 (in Chinese) [王毅, 李凤生, 姜炜, 张先锋, 郭效德 2008 火工品 4 11]
[13] An T, Zhao F Q, Pei Q, Xiao L B, Xu S Y, Gao H X, Xing X L 2011 Chin. J. Inorg. Chem. 27 231 (in Chinese) [安亭, 赵凤起, 裴庆, 肖立柏, 徐司雨, 高红旭, 邢晓玲 2011 无机化学学报 27 231]
[14] Tomar V, Zhou M 2004 Mater. Sci. Forum. 157 465
[15] Tomar V, Zhou M 2006 Mater. Res. Soc. Symp. Proc. 896 0896-H08-03
[16] Tomar V, Zhou M 2006 Phys. Rev. B 73 174116
[17] Tomar V 2009 Molecular Modeling of Al-Fe2O3 Nanomaterial System: Nanocrystalline Material Deformation and Shock Wave Propagation Analyses (Saarbrcken: VDM)
[18] Xia D, Wang X Q 2012 Acta Phys. Sin. 61 130510 (in Chinese) [夏冬, 王新强 2012 物理学报 61 130510]
[19] Shimojo F, Nakano A, Kalia R K, Vashishta P 2008 Phys. Rev. E 77 066103
[20] Shimojo F, Nakano A, Kalia R K, Vashishta P 2009 Appl. Phys. Lett. 95 043114
[21] Shimojo F, Ohmura S, Nakano A, Kalia R K, Vashishta P 2011 Eur. Phys. J. Spec. Top. 196 53
[22] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[23] Vanderbilt D 1990 Phys. Rev. B 41 7892
[24] Nosè S 1984 Mol. Phys. 52 255
[25] Hoover W G 1985 Phys. Rev. A 31 1695
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