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
【期刊名称】《物理学报》 【年(卷),期】2013(000)024
【摘要】Based on the density function theory, thermite reaction between Al and α-Fe2 O3 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.%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-Fe2 O3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/Fe2 O3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.
Al与α-Fe2O3纳米界面铝热反应的从头计算分子动力学研究
