Author:
Tang Cui-Ming ,Zhao Feng ,Chen Xiao-Xu ,Chen Hua-Jun ,Cheng Xin-Lu , , ,
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.
Publisher
Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences
Subject
General Physics and Astronomy
Reference25 articles.
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
Cited by
5 articles.
订阅此论文施引文献
订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献