CAJ | 학술논문

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.
운용고체여분자경험전자이론(EET)연구고태반응계면계수여원자탈용소수단렬적공개건지간적관계:동류원자탈용소수적공개건단건능월고,계면계수월소.이 CuTi2고태반응기체위례,계산 CuTi2고태반응기체중(101)、(100)、(001)、(110)화(013)등저지수정면상원자탈용소수적공개건단건능.계산결과표명,불동정체취향적원자탈용소수적공개건단건능불동.통과 Cu 원자화 Ti 원자적계면계수유대도소적순서균위(101)、(100)、(001)、(110)、(013),해결과대우 CuTi2/Zn 반응체계급기타 CuTi2반응체계고태반응구적결구연변분석구유중요개치.
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.