物理学与新型（功能）材料专题系列介绍（Ⅱ）：精细复合功能材料

本文介绍了精细复合功能材料的发展概况和复会材料结构参数（如复合度．联结型、对称性、周期性和标度）的基本概念，讨论了这些结构参数对材料性能的影响；简要地叙述了精细包合功能材料的制备技术，指出了制务技术方面的难点和探索研究的方向；最后扼要地介绍了精细复合功能材料在电子技术中的应用，指出精细复合功能材料可能是一种有价值的光电子材料．     

Incompatibility of d—Wave Pairing and Ferromagnetism in a Uniform System

We discuss the possibility of coexistence of d -wave superconductivity and ferromagnetism in a two-dimensional model on the assumption that the same electrons are responsible for both the pairing order and the ferromagnetic order,The calculated results indicate that the coexistence is difficult to be realized in a uniform system.     

室温钠离子电池材料及器件研究进展

在众多电化学储能技术中,室温钠离子电池除具有能量密度高、循环寿命长的特点外,还具有其他电池体系所不具有的资源丰富和成本低廉的优势,是一种较理想的规模储能电池体系.中国科学院物理研究所自2011年以来致力于低成本、安全环保的钠离子电池技术的研发,在正、负极材料和电解质材料开发中取得了多项原创性的研究成果,并研制出Ah级钠离子软包电池.例如,首次发现Cu~(2+)/Cu~(3+)氧化还原电对高度可逆并设计了Na-Cu-Fe-Mn-O基低成本层状氧化物正极材料;首次通过简单的一步碳化法制备出性价比高的无烟煤基负极材料;首次将一种新型的钠盐NaFSI应用于碳酸酯非水电解质以大幅度提升电极材料的性能等.本文综述了物理所在钠离子电池材料及器件研究中所取得的重要进展和突破,期待经过进一步不懈地努力为实现钠离子电池的产业化做出重要贡献.     

支撑材料基因工程的高通量材料集成计算平台

总结材料计算和数据管理面临的挑战,阐述高通量材料集成计算的内涵,介绍我们在国内率先研制出的高通量材料集成计算平台和软件框架MatCloud.平台支持与不同高性能计算集群的动态绑定,基于图形化界面的第一性原理计算流程设计、持久化、解析和执行;大批量计算作业的生成、提交、运行监控,及容错和纠错的自动流程实现;支持数据的提取、规范化加工、及自动存储等.MatCloud形成了一个高通量材料集成计算软件框架,支持个性化插件的快速研发.     

稀土/高分子杂化发光材料的研究

用SiO2为无机组份和以与SiO2具有相似折射率和优良力学性能的丙烯酸类如甲基丙烯酸甲酯（MMA）和甲基丙烯酸羟乙酯（HEMA），在交联剂3－（三甲氧基硅）丙基甲基丙烯酸酯（MSMA）存在下，快速制备了两种杂化基质材料SiO2/P(MMA-MSMA)和SiO2/P(HEMA-MSMA)。分别以盐酸和六次甲基四胺作为酸性催化剂和碱性催化剂，建立了快速制备透明凝胶的两步溶胶－凝胶法，大大缩短了溶胶的成胶时间，所得杂化材料具有良好的光学透明性，利用此方法制备了掺杂稀土配合物的多种发光杂化材料。采用组装的方法，得到了稀土配合物与层次化合物α－磷酸氢锆（α－ZrP)及中孔分子筛材料MCM－41的组装体，并对所制备的杂化材料进行了表征。另外，将稀土配合物通过共价键嫁接于无机SiO2基质中，得到了含有稀土配合物的分子杂化材料。     

高分子电致发光材料

综述了高分子电致发光材料的最新研究进展，着重对增宽材料的发光光谱区间与提高量子效率这两个主要的研究方向作了较深入的探讨。     

ErP5O14非晶中Er^3＋离子光谱参数的计数

由测量的ErP_5O_(14)非晶的吸收光谱,计算了Er~(3+)在五磷酸盐非晶中的强度参数Ω_λ,并由此计算了激光能级的振子强度、自发辐射跃迁速率、荧光分支比和积分发射截面。     

高磁导率材料FeCuNbSiB对超磁致伸缩/压电层合材料磁电性能的影响

采用超磁致伸缩材料TbxDy_1-xFe₂(x≈0.3)(Terfenol-D)、压电材料PbZrxTi_1-xO₃(PZT)和高磁导率材料FeCuNbSiB构造了新型的层合结构.由于引入高磁导率材料FeCuNbSiB改变了Terfenol-D的内部磁场分布,并且在磁场作用下,FeCuNbSiB发生形变对Terfenol-D产生应力,增大了Terfeno 关键词： 磁电效应 磁致伸缩材料 压电材料 高磁导率材料     

稠苯芳杂环及其烷基质子化学位移的计算

本文提出了予测稠苯芳杂环及其烷基链上质子化学位移的计算方法。 将稠苯芳杂环化合物用凯库勒式表示,计算式为为需考虑的苯环内的乙烯基效应。σ_mi,ci为各苯环的环流效应。σ_1,Hc为各芳杂环的屏蔽效应,对杂环上质子它就是该单独芳杂环上相应质子的δ值,对苯环上质子要将它分解为各结构因素的效应,即:σ_1,He=(1/2)^d-1δ_x=y(或σ_z)+σ_c-c·σ_m,H. σ_x-y与σ_z为杂原子或其基团的屏蔽效应,σ_c=c为存在于芳杂环中的乙烯基的效应,σ_m,Hc为芳杂环的环流效应,d为对不同质子所考虑的键数。有取代基时需考虑取代基的效应。计算环上烷基质子的公式为:δ=σ_p,CH3+ασ_c,CH3+βσ_t,CH3+σ_l,G σ_l,G为稠苯芳杂环基的某级效应。     

Structural phase transitions at clean and metal-covered Si(111) surfaces investigated by RHEED spot analysis

Structural phase transitions between various kinds of superlattice structures formed on a Si(111) surface have been investigated by spot analysis of reflection high-energy electron diffraction (RHEED). Reversible transitions induced by temperature changes and irreversible ones induced by metal depositions were observed. Detailed discussions on the dynamics of the phase transitions are made by quantitative analyses of integrated spot intensity and profile. For a phase transition of 7′7  1′1 structures on a clean Si(111) surface, a hysteresis with temperature difference of 5°C. between in heating and cooling processes was found in the spot intensity change, indicating a first-order transition. Hysteresis was hardly recognized, on the other hand, for transitions of Au-induced superstructures (5×2-Au or ×-Au)  1×1-Au. The spot profiles were found to be broadened during the transition of Si(111)-×-Au  1×1-Au, which was a signature of a continuous transition, while the profiles remained unchanged during the transitions of the 7×7  1×1 and 5×2-Au  1×1-Au phases. Structural conversions induced by In adsorption on the Si(111) surface kept at constant temperatures were also analyzed. The conversions at room temperature were totally dependent on the initial substrate surface structures; the 7×7 surface did not show any structural conversion with In adsorption, while the ×-In surface successively converted to a 2×2 and a × phase with coverage increase. The structural transitions at elevated temperatures were sensitively dependent on the temperatures. Sequences of transitions among the 7×7, 4×1, ×, 1×, and ×4 were quantitatively revealed as changes in RHEED spot intensity.     

ErP5O14非晶玻璃的红外量子剪裁

研究了Er_1.0P₅O₁₄铒非晶玻璃的红外量子剪裁现象. 从吸收谱和激发光谱的计算比较中肯定了Er_1.0P₅O₁₄非晶 玻璃的1537.0 nm红外荧光为多光子量子剪裁荧光. 从Er_1.0P₅O₁₄非晶玻璃的可见和红外荧光发射光谱中发现激发²H_11/2, ⁴G_11/2和⁴G_9/2能级所导致的⁴I_13/2→⁴I_15/2量子剪裁红外荧光很强;基于自发辐射速率、无辐射弛豫速率和能量传递速率等参数的计算,对其量子剪裁机理进行了分析.发现起源于基态的强下转换能量传递{²H_11/2→⁴I_9/2,⁴I_15/2→⁴I_13/2},{⁴G_11/2→⁴I_13/2, ⁴I_15/2→²H_11/2},{⁴G_9/2→⁴F_7/2,⁴I_15/2→⁴I_13/2}和{⁴G_9/2→⁴I_13/2, ⁴I_15/2→²H_11/2}是导致Er_1.0P₅O₁₄非晶玻璃具有强的三光子和四光子量子剪裁红外荧光的原因.研究结果对改善太阳能电池效率有一定意义.     

1-forms over the moduli space of irreducible connections defined by the spectrum of Dirac operators

Let (P) be the moduli space of irreducible connections of a G-principal bundle P over a closed Riemannian spin manifold M. Let D_A be the Dirac operator of M coupled to a connection A of P and f a smooth function on M. We consider a smooth variation A(u) of A with tangent vector ω and denote T_ω:= (D_A(u)−f) (u=0. The coefficients of the asymptotic expansion of trace (T_ω · e^-t(D_A−f)2) near t=0 define 1-forms a^(k)_f, K=0, 1, 2, … on (P). In this paper we calculate aa⁽⁰⁾_f, a⁽¹⁾_f, a⁽²⁾_f and study some of their properties. For instance using the 1-form a⁽²⁾_f for suitable functions f we obtain a foliation of codimension 5 of the space of G-instantons of S⁴.     

Phase formation and magnetic properties of Nd2Fe14B-type Nd16Co76B8−xCx alloys and their hydrides

An attempt is made to synthesize Nd₂Co₁₄C compound by mechanical alloying Nd₁₆Co₇₆B_8−xC_x (0x8) alloys and subsequent annealing. Phase formation and magnetic properties of Nd₂Fe₁₄B-type Nd₁₆Co₇₆B_8−xC_x alloys and their hydrides are investigated. The Nd₂Co₁₄(B,C) phase with Nd₂Fe₁₄B-type structure is formed for Nd₁₆Co₇₆B_8−xC_x (0x7) alloys, while NdCo₇C_δ phase with TbCu₇-type structure is observed in Nd₁₆Co₇₆C₈ alloy. The lattice parameter c of the Nd₂Co₁₄(B,C) phase decreases with increasing the carbon content. A limit volume of the unit cell to form the Nd₂Fe₁₄B-type structure is estimated to be 0.870 nm³. The spin-reorientation temperature T_SR increases with increasing the carbon content, due to an enhancement of magnetocrystalline anisotropy caused by carbon substitution for boron. After hydrogenation, the lattice expansion is observed for Nd₁₆Co₇₆B_8−xC_x (0x7) alloys. The spin-reorientation temperature of Nd₁₆Co₇₆B_8−xC_xH_y (0x7) is much lower than that of the host alloys. Some structural and magnetic properties of hypothetic Nd₂Co₁₄C and Nd₂Co₁₄CH_y compounds are estimated by extrapolation.