相近X射线粉末衍射谱异同的判断

着重讨论了两张相近x射线粉末衍射谱差异的表现、形成这些差异的可能原因、避免这些差异的可能方法及如何做出它们是代表同一物相还是两个不同物相的结论的方法。     

X射线粉末衍射数据的校正

扼要介绍了X射线粉末衍射数据（峰位峰强和峰形）的校正方法和使用的标样。     

多相物质粉末衍射的物相检索

讨论了多相物质粉末衍射的物相检索问题，介绍了XRDS的物相检索软件。这是一种智能型的物相检索程序，考虑了测试数据的不确定度，以及粉末样品和块状样品衍射图谱各自的特点，不仅注意到实际样品中微量物相存在的可能，也注意到块状样品结构有序性的可能。XRDS能够帮助材料工作者同时检出样品中所含的多种物相及其含量，操作简单、结果可靠。     

蓝色氧化钨(F)的 X 射线衍射物相分析

用 X 射线衍射对用内在还原性钨酸盐制得的蓝色氧化钨(F)的物相组成进行了研究。在定性分析的基础上,对 WO_(2.9)中可能存在的 WO_3的晶型作了研究。并用增量定量法校核了定性分析的结果。还建立了一种简便、快捷的外标定量分析方法,其绝对误差多数在1%左右。本工作证实,在制备条件掌握严格时,可以得到单一的四方WO_(2.9)、如放宽条件、则在四方 WO_(2.9)中会混有少量正交 WO_3、,含量一般在5%左右。     

一种改进的X射线衍射定量相分析方法

在基体清洗法的基础上提出一种新的X射线衍射定量相分析方法。该方法是利用混合样品X射线衍射谱图中的全部衍射峰数据，把清洗剂同样品中所包含的所有待测物相的纯相按比例混合，在同一水平下同时测定各物相与清洗剂对应的几个K值，结合JCPDS卡中的各相标准谱峰的相对强度分布数据进行最小二乘方程组的抛弃平均法回归分析^[2]，求得混合物样品中各相间的全谱峰匹配强度比，用于混合物样品的X射线衍射定量相分析，有利于提高定量相分析的精度。通过对四组分混合物样品的分析，证实实验结果和理论完全一致。     

薄膜材料X射线衍射物相分析与内应力测定

基于不对称布拉格反射理论，介绍了薄膜材料二维X射线衍射分析方法，并对铝合金表面的TiN薄膜进行了分层掠射分析，证实了该分析方法的可行性。结合掠射、侧倾、内标及交相关函数定峰等技术，改进了常规X射线应力测量方法，测量了上述薄膜中的内应力，表明可显著提高内应力测量精度。     

X射线衍射谱分析软件CSM的功能扩展

针对粉末X射线衍射谱分析软件CSM的特点和存在的缺陷,提出一种简单的算法,利用CSM软件附带的用户程序库功能,实现了固溶体的物相分析和固溶度的定量计算,扩展了软件的使用范围,提高了软件用于物相分析的准确程度.     

Phase Stability of Intermetallic Compounds

New crystal structure maps have recently been constructed for predicting crystal structures of intermetallic compounds. The phase stability of metal hydrides formed in hydrogen‐storage compounds has been elucidated from the nature of the chemical bonds between atoms.     

A Microscopic Theory of Current Density Spikes Associated with Phase Transitions on Crystalline Electrodes

A microscopic theory that can be used to generate voltammogram spikes associated with first-order phase transitions is presented. The theory can be readily applied to experimental voltammogram spikes in order to determine microscopic properties of the phases involved in the associated transitions.Paper presented at the Seventeenth European Conference on Thermophysical Properties, September 5–8, 2005, Bratislava, Slovak Republic.     

Amorphous Cobalt Phyllosilicate with Layered Crystalline Motifs as Water Oxidation Catalyst

The development of a high‐performance oxygen evolution reaction (OER) catalyst is pivotal for the practical realization of a water‐splitting system. Although an extensive search for OER catalysts has been performed in the past decades, cost‐effective catalysts remain elusive. Herein, an amorphous cobalt phyllosilicate (ACP) with layered crystalline motif prepared by a room‐temperature precipitation is introduced as a new OER catalyst; this material exhibits a remarkably low overpotential (η ≈ 367 mV for a current density of 10 mA cm^?2). A structural investigation using X‐ray absorption spectroscopy reveals that the amorphous structure contains layered motifs similar to the structure of CoOOH, which is demonstrated to be responsible for the OER catalysis based on density functional theory calculations. However, the calculations also reveal that the local environment of the active site in the layered crystalline motif in the ACP is significantly modulated by the silicate, leading to a substantial reduction of η of the OER compared with that of CoOOH. This work proposes amorphous phyllosilicates as a new group of efficient OER catalysts and suggests that tuning of the catalytic activity by introducing redox‐inert groups may be a new unexplored avenue for the design of novel high‐performance catalysts.     

Laves相铬化物的研究

综述了有关新型高温结构材料Ｌａｖｅｓ相铬化物的相变与变形，特征及其机制和晶体缺陷等研究结果，并讨论了Ｌａｖｅｓ相铬化物材料的增韧方法及其机理。     

Absorption Spectra of Some Crystalline Np(V) Compounds in the Visible Range

The elecotronic absorption spectra in the range 500-750 nm were measured for crystalline Np(V) compounds with the pentagonal-bipyramidal [NpO₂OOCH·H₂O, NpO₂OOCCH₂OH·H₂O, (NpO₂)₂(DMSO)₇·(ClO₄)₂·3H₂O, NpO₂ClO₄·4H₂O], hexagonal-bipyramidal [KNpO₂CO₃, (NpO₂)₂(NO₃)₂·5H₂O], and tetragonal-bipyramidal [NpO₂(TPPO)₄ClO₄, Cs₃NpO₂Cl₄] ligand surrounding. The symmetry of the coordination polyhedra affects the symmetry of narrow absorption bands; however, the long-wave shift of the peak of hydrated NpO₂₊ ions at 617 nm, caused by cation-cation interaction, is considerably less pronounced than the shift of the band at 981 nm.     

生物酶与化学催化剂结合在合成手性化合物中的应用

手性化合物在医药、材料等领域展现了其独特的优势.为了满足各界对光学纯手性化合物的需求,各种合成方法得到了较快的发展,其中化学酶和多酶参与的催化循环因其对环境友好、选择性高、条件温和等优点而受到越来越多的重视.本文综述了合成光学纯化合物的循环网络的最新进展并对其今后的发展方向进行了展望,其中包括三种方法.(1)动态动力学拆分法(DKR):大部分研究工作集中在对仲醇的拆分,特别是芳香类仲醇,而发展适用于胺化合物的DKR的催化体系仍然是科研工作者们的重要任务.(2)少量对映体回收方法(MER):手性合成领域的一种新的反应模式,已经成功应用于手性氰醇酯类化合物、环状手性胺化合物的合成.(3)环消旋法(CyD):是合成手性胺的一种具有吸引力的方法.     

Cocrystallization of Radioiodine Compounds from the Gas Phase

The study of the behavior of ¹³⁷Cs¹³¹I in the presence of MCl (M = NH₄ ⁺, K⁺, Ag⁺, and Cu⁺) in the water vapor-gas phase showed that CsI aerosols are localized in the MCl matrix owing to both agglomeration cocrystallization [¹³⁷Cs¹³¹I-MCl systems (M = K⁺, Ag⁺, NH₄ ⁺)] and agglomeration capture [¹³⁷Cs¹³¹I-CuCl system]. The main advantage of the first process is formation of crystalline globules encapsulating radioiodine in their bulk, which prevents transformation of radioiodine into elemental iodine and methyl iodide.