物理学报Issue(8)：086401-1-086401-9,9.DOI:10.7498/aps.63.086401
纳米铝热剂Al/SiO2层状结构铝热反应的分子动力学模拟
Molecular dynamics investigation of thermite reaction b ehavior of nanostructured Al/SiO2 system
摘要
Abstract
In this study we have investigated the thermite reaction of Al/SiO2 layered structure by classical molecular dynamics simulation in combination with the reactive force field function. Under the adiabatic conditions, we simulate the structural changes and energetic properties of the system at six different initial temperatures (600, 700, 800, 900, 1000 and 1100 K). These results show that the thermite reaction of Al/SiO2 is the self-heating reduction-oxidation (redox) reaction. When the initial temperatures are 900 and 1000 K, the Al layers change into liquid-like structure under melting points. The thermite reaction happens with a much faster rate. At other initial temperatures such as 600, 700, 800 and 1100 K, the thin Al-O layer at the interface is quite weak for the higher initial temperature. The adiabatic reaction temperature increases and the effective reaction time decreases with the increasing of the initial temperature. the reaction self-heating rates are 3.4, 3.5, 4.7 and 5.4 K/ps for the initial temperatures of 600, 700, 800 and 1100 K, respectively. The results reveal that the thermite reaction self-heating rates depend on the thickness of interfacial diffusion barrier in the nanoparticle. In addition, the thermite reaction of the Al/SiO2 system leaves the Si, which accord well with the experimental result.关键词
分子动力学/径向分布函数/均方根位移/反应力场势Key words
molecular dynamics/radial distribution function/mean square distance/ReaxFF引用本文复制引用
张金平,张洋洋,李慧,高景霞,程新路..纳米铝热剂Al/SiO2层状结构铝热反应的分子动力学模拟[J].物理学报,2014,(8):086401-1-086401-9,9.基金项目
国家自然科学基金(批准号:11176020)、河南省教育厅科学技术重点项目(批准号:13B140986,13B430985)和郑州市科技局(批准号:121PPTGG359-3,121PYFZX178)资助的课题.@@@@ Project supported by the National Natural Science Foundation of China (Grant No.11176020), the Key Program of Science and Technology of the Henan Educational Committee, China (Grant Nos.13B140986,13B430985), and the Program of Zhengzhou Science and Technology Bureau, China (Grant Nos.121PPTGG359-3,121PYFZX178) （批准号:11176020）
