Ab initio molecular dynamics study of thermite reaction at Al and CuO nano-interfaces at different temperatures

作者：Tang, Cui-Ming; Chen, Xiao-Xu; Cheng, Xin-Lu^*; Zhang, Chao-Yang; Lu, Zhi-Peng^*

来源：Chemical Physics Letters, 2018, 699: 171-181.

DOI：10.1016/j.cplett.2018.03.047

• Al/CuO thermite reaction
• Ab initio molecular dynamics
• Canonical ensemble

The thermite reaction at Al/CuO nano-interfaces is investigated with ab initio molecular dynamics calculations in canonical ensemble at 500 K, 800 K, 1200 K and 1500 K, respectively. The reaction process and reaction products are analyzed in terms of chemical bonds, average charge, time constants and total potential energy. The activity of the reactants enhances with increasing temperature, which induces a faster thermite reaction. The alloy reaction obviously expands outward at Cu-rich interface of Al/CuO system, and the reaction between Al and O atoms obviously expands outward at O-rich interface as temperature increases. Different reaction products are found at the outermost layer of different interfaces in the Al/CuO system. In generally, the average charge of the outer layer aluminum atoms (i.e., Al1, Al2, Al5 and Al6) increases with temperature. The potential energy of Al/CuO system decreases significantly, which indicates that drastic exothermic reaction occurs at the Al/CuO system. This research enhances fundamental understanding in temperature effect on the thermite reaction at atomic level, which can potentially open new possibilities for its industrial application.

• 出版日期2018-5
• 单位四川轻化工大学; 四川大学; 中国工程物理研究院