摘要
本文用基于嵌入原子势函数的经典分子动力学模拟了温度和压力对热轧扩散复合过程中界面原子扩散的影响,从原子尺度对界面原子的扩散行为进行了分析计算,分别用Arrhenius关系和爱因斯坦扩散定律计算得到温度在800 K时铜原子和铝原子的计算值分别是1.85×10-11m2/s、4.83×10-9m2/s,扩散激活能分别为QA l=0.33 eV,QCu=0.53 eV。计算结果还表明界面处主要是铜原子向铝原子层扩散。计算模拟所得的结果与已有的理论结果和实验结果符合良好。
In this paper,the molecular dynamics method was used to simulate the impact of temperature and pressure on diffusion of interfacial atoms during the diffusion bonding process.The diffusion of atoms on the interface were calculated in the atomic scale.The interface diffusion activation energy of the aluminum atoms and copper atoms are QAl=0.33 eV and QCu=0.53 eV and the diffusion coefficients at 800 K are 4.83×10-9 m2/s and 1.85×10-11 m2/s,and Arrhenius relations and Einstein diffusion law were used respectively.The simulation result also indicated that Cu atoms diffuse mainly into the layer of aluminum atoms.The simulation results are in good agreement with the other theoretical results and experimental results.
出处
《热处理技术与装备》
2011年第2期55-60,共6页
Heat Treatment Technology and Equipment
关键词
分子动力学
界面原子
扩散激活能
扩散系数
molecular dynamics
interfacial atoms
activation energy
diffusion coefficient
