Experimental measurements and theoretical calculations of the atomic structure of materials with subangstrom resolution and picometer precision

Lattice defects are unavoidable structural units in materials and play an important role in determining material properties. Compared with the periodic structure of crystals, the atomic configurations of the lattice defects are determined by the coordinates of a large number of atoms, making it difficult to experimentally investigate them. In computational materials science, multiparameter optimization is also a difficult problem and experimental verification is usually required to determine the possibility of obtaining the structure and properties predicted by cal- culations. Using our recent studies on oxide surfaces as examples, we introduce the method of integrated aberra- tion-corrected electron microscopy and the first-principles calculations to analyze the atomic structure of lattice defects. The atomic configurations of defects were mea- sured using quantitative high-resolution electron micros- copy at subangstrom resolution and picometer precision, and then the electronic structure and dynamic behavior of materials can be studied at the atomic scale using the first- principles calculations. The two methods complement each other and can be combined to increase the understanding of the atomic structure of materials in both the time and space dimensions, which will benefit materials design at the atomic scale.     

利用FT-IR和XPS研究纳米和微米氮化硅粉体在不同气氛下的表面结构变化(英文)

采用红外光谱技术和光电子表面能谱技术比较纳米和微米氮化硅粉体表面结构在空气中和在氮气中的变化规律.研究结果显示,纳米氮化硅在空气中逐渐吸附氧气和有机物质,其表面形成了Si—OH、C—C、C—N等化学基团,而在惰性的氮气气氛中,纳米氮化硅的表面氧化被有效抑制.上述研究工作为纳米氮化硅的表面改性研究提供了一定的理论支持.     

火焰原子吸收光谱法测定高含量铜、铁冶炼中间物料中的银

建立了测定高含量铜、铁冶炼中间物料中银的方法,考察了物料的溶解处理方法以及仪器测定过程中的干扰因素的影响。在15％盐酸介质中,用原子吸收光谱仪于波长328．1nm处测定银,方法的回收率和相对标准偏差分别在93．55％～109．3％和1．3％～2．7％之间。方法具有简单、快捷和准确的特点,适用于冶炼工业含银量在20～500g/t范围内的高含量铜、铁物料样品的分析。     

玻碳电极示波极谱阳极溶出法测定三氯化金中痕量铜铅

用示波极谱阳极溶出法作三氯化金试剂(分析纯)中痕量铜铅的定量测定,以玻璃碳电极为工作电极。用环戊醇苹取试样水溶液中的大量基体元素Au~(3+),用还原剂还原剩余在水相中的少量 Au~(3+),在 pH=3.3的 HCl 介质中,作阳极溶出测定铜,富积电位-0.6伏(VS.SCE,下同),富积时间2分钟,铜溶出峰电位-0.11伏。测完铜后,用双硫腙-四氯化碳革取掉铜,剩余水相作阳极溶出测定铅,富积电位-1.5伏,富积时间2分钟,铅溶出峰电位-0.55伏。本方法可测至1ppb 的铜和10ppb 的铅,两者回收率平均误差分别为+4%和-7%。