Al与α-Fe2O3纳米界面铝热反应的从头计算分子动力学研究

唐翠明; 赵锋; 陈晓旭; 陈华君; 程新路

doi:10.7498/aps.62.247101

摘要

在正则系综统下，温度为2000 K时，利用基于密度泛函理论的第一性原理分子动力学计算方法对Al与赤铁矿α-Fe2O3的铝热反应进行了研究. 模拟得出Fe–O键的数量随着时间的增加而减小，Al–O键和Fe–Fe键的数量随时间的增加而增大；同时Fe离子总的电荷量随时间的增加而减小，而Al离子总的电荷量随时间的增加而增大. 模拟结果表明，在Al/Fe2O3铝热反应中发生了氧化还原反应，Al被氧化，Fe离子被还原；在界面处生成Al–O键，Fe–O键发生断裂；氧化还原反应完成需约3 ps.

关键词:

Abstract

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.

Keywords:

作者及机构信息

1.
四川大学原子与分子物理研究所, 成都 610065;

2.
四川理工学院理学院, 自贡 643000;

3.
中国工程物理研究院流体物理研究所, 冲击波物理与爆轰物理国防科技重点实验室, 绵阳 621900

基金项目: 国家自然科学基金（批准号：11176020）资助的课题.

Authors and contacts

1.
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;

2.
Department of Physics and Mathematics, Sichuan University of Science and Engineering, Zigong 643000, China;

3.
Key Laboratory of National Defence Science and Technology for Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 11176020).

参考文献

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[15]	Tomar V, Zhou M 2006 Mater. Res. Soc. Symp. Proc. 896 0896-H08-03
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[17]	Tomar V 2009 Molecular Modeling of Al-Fe2O3 Nanomaterial System: Nanocrystalline Material Deformation and Shock Wave Propagation Analyses (Saarbrcken: VDM)
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[19]	Shimojo F, Nakano A, Kalia R K, Vashishta P 2008 Phys. Rev. E 77 066103
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施引文献

[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 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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