mg2ca和mgzn2laves相中点缺陷的第一性原理研究应用化学专业论文.docxVIP

陷，Zn反位占主导地位。晶格振动的研究表明并入振动贡献将产生 陷，Zn反位占主导地位。晶格振动的研究表明并入振动贡献将产生 明显的温度效应。我们的结果表明缺陷结构依赖于环境因素，并合理 解释了不同的实验观察。在化学计量比附近，缺陷浓度发生了急剧的 变化。点缺陷周围的局部原子几何和电子结构的研究也进一步揭示了 缺陷结构的作用机制。 关键词：第一性原理 点缺陷 缺陷形成能 电子结构 M92Ca MgZn2 II 万方数据 P0 P0 I NT DEFECTS I N M92Ca AND MgZn2 LAVES PHASES：A F l RST-PR I NC l PLES STUDY ABSTRACT Point defect is one of the most important crystal defects．It is a local disorder of the crystal lattice and only affects a few atoms around point defect．However,it is difficult or even impossible to perform the experimental study on point defect．Based on the density functional theory,the first—principles calculation has been successfully simulated the work that experiments can not carry out．In this study,the point defect of magnesium alloys Laves phases M92Ca and MgZn2 has been studied and discussed deeply from first-principles calculation based on the density functional theory(DFT)，the main contents of this study are as follows： Firstly,the native point defects in C 1 4 M92Ca Laves phase are studied from the first-principles density functional theory calculations within GGA approximation．The defect formation energies indicate that anti-site defects are energetically favored over vacancies．Under Mg-rich and even general Ca-rich condition，defect Mgca of Mg anti—site on Ca sublattice is favorable owing to the lowest formation energy．The CaM92 defect of Ca anti-site on M92 sublattice is also likely dominant only under extreme Ca-rich environment．The present results could explain III 万方数据 reasonably reasonably the asymmetric off-stoichiometry of M92Ca．The effective point defect concentrations of M92Ca as a function of composition and temperature at experimental range are also calculated from a canonical statistical model，and the derived results show a linear relationship between the logarithm of defect concentration and r7．Investigation of geometrical factor reveals that atomic size possesses an obvious influence on the structure of point defect in M92Ca．The electronic