(1. 中國科學(xué)院 電工研究所 儲能技術(shù)研究組，北京 100190；2. 北京好風(fēng)光儲能技術(shù)有限公司，北京 100085；3. 北京有色金屬研究總院 國家有色金屬及電子材料分析測試中心，北京100088)
摘 要: 運(yùn)用固體與分子經(jīng)驗電子理論(EET)研究固態(tài)反應(yīng)界面系數(shù)與原子脫溶所需斷裂的共價鍵之間的關(guān)系：同類原子脫溶所需的共價鍵斷鍵能越高，界面系數(shù)越小。以CuTi2固態(tài)反應(yīng)基體為例，計算CuTi2固態(tài)反應(yīng)基體中(101)、(100)、(001)、(110)和(013)等低指數(shù)晶面上原子脫溶所需的共價鍵斷鍵能。計算結(jié)果表明，不同晶體取向的原子脫溶所需的共價鍵斷鍵能不同。通過Cu原子和Ti原子的界面系數(shù)由大到小的順序均為(101)、(100)、(001)、(110)、(013)，該結(jié)果對于CuTi2/Zn反應(yīng)體系及其他CuTi2反應(yīng)體系固態(tài)反應(yīng)區(qū)的結(jié)構(gòu)演變分析具有重要價值。
關(guān)鍵字: CuTi2；界面系數(shù)；固態(tài)反應(yīng)；價電子結(jié)構(gòu)；鍵能
（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
