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为了研究氮化铝真空热分解反应机理,对该反应进行真空条件下热力学计算,结果表明反应在1960~2360 K,60Pa的条件下可以进行。利用基于密度泛函框架下的第一性原理平面波赝势法,对氮化铝真空热分解反应在1960~2360 K,60Pa的条件下分别进行了5 ps动力学模拟,并对模拟得到的Al N(1010)的结构、分波态密度和差分电荷密度进行计算和分析。模拟结果表明,部分Al-N键发生断裂,表面第一、二层间的Al-N键先发生断裂,然后是表层中的Al-N键断裂,有单质Al和Al-Al键的生成。
In order to study the mechanism of vacuum thermal decomposition reaction of aluminum nitride, the reaction was carried out under vacuum thermodynamics calculations, the results show that the reaction can be carried out in 1960 ~ 2360 K, 60Pa conditions. Based on the first-principle plane-wave pseudopotential method based on the density functional theory framework, the 5-ps dynamic simulation of the vacuum thermal decomposition reaction of aluminum nitride was carried out under the conditions of 1960 ~ 2360 K and 60 Pa, and the simulated Al The structure, partial state density and differential charge density of N (1010) are calculated and analyzed. The simulation results show that part of the Al-N bonds are broken, and the Al-N bonds in the first and second layers of the surface are ruptured first, then the Al-N bonds in the surface are ruptured and the Al and Al-Al bonds are formed.