(1. 中国科学院 电工研究所 储能技术研究组，北京 100190；2. 北京好风光储能技术有限公司，北京 100085；3. 北京有色金属研究总院 国家有色金属及电子材料分析测试中心，北京100088)
摘 要: 运用固体与分子经验电子理论(EET)研究固态反应界面系数与原子脱溶所需断裂的共价键之间的关系：同类原子脱溶所需的共价键断键能越高，界面系数越小。以CuTi2固态反应基体为例，计算CuTi2固态反应基体中(101)、(100)、(001)、(110)和(013)等低指数晶面上原子脱溶所需的共价键断键能。计算结果表明，不同晶体取向的原子脱溶所需的共价键断键能不同。通过Cu原子和Ti原子的界面系数由大到小的顺序均为(101)、(100)、(001)、(110)、(013)，该结果对于CuTi2/Zn反应体系及其他CuTi2反应体系固态反应区的结构演变分析具有重要价值。
关键字: CuTi2；界面系数；固态反应；价电子结构；键能
（1. Energy Storage Technology Research Group, Institute of Electrical Engineering,Chinese Academy of Sciences, Beijing 100190, China;2. Beijing HAWAGA Power Storage Technology Co. Ltd., Beijing 100085, China;3. National Analysis and Testing Center for Nonferrous Metals and Electronic Materials,General Research Institute for Nonferrous Metals, Beijing 100088, China）
Abstract:Based on the empirical electron theory (EET) of solids and molecules, the relationship between the interface coefficient and the broken bonds during the atomic dissolution of the same kind of atoms was discussed: the larger the energies required to break bonds are, the smaller the interface coefficients are. Then, the bond breaking energies of Cu and Ti atoms at the low index crystal planes of CuTi2, e.g., (101), (100), (001), (110) and (013) were calculated. The calculated results indicate that the bond breaking energies change with the crystal orientations, and the order of the interface coefficients of Cu and Ti atoms from large to small is determined as follows: (101), (100), (001), (110), (013), which is valuable to analyze the morphology evolution in the CuTi2/Zn solid-state reaction system or other systems using CuTi2 substrate.
Key words: CuTi2; interface coefficient; solid state reaction; valence electron structure; bond energy
