Li_3VO_4-Li_4SiO_4-Li_4GeO_4赝三元系相图的研究

本文用差热分析法和高温、室温X射线衍射法对Li_3VO_4,Li_4SiO_4的相变过程,Li_3VO_4-Li_4SiO_4,Li_3O_4-Li-4GeO_4赝二元系相图以及Li_3VO_4-Li_4SiO_4-Li_4GeO_4赝三元系相图室温截面进行了研究。发现在Li_3VO_4-Li_4SiO_4,Li_3VO_4-Li_4GeO_4赝二元系中,由于Li_4SiO_4或Li_4GeO_4的加入而使Li_3VO_4的高温γ_(II)相稳定存在于室温,从而得到一种新的具有高电导率的锂离子导体。作者认为探寻使高温态稳定存在于室温的方法是探索新的离子导体研究中有效途径之一。     

Li_4SiO_4-Li_3VO_4赝二元系和Li_4GeO_4-Li_4SiO_4-Li_3VO_4赝三元系中新的锂离子导体

本文在室温到300℃的温度范围内研究了Li_4SiO_4-Li_3VO_4和Li_4GeO_4-Li_4SiO_4-Li_3VO_4体系中的离子导电性,发现γ_(II)相固溶体Li_(3 x)V_(1-x)Si_xO_4是好的锂离子导体。所研究的成分中Li_(3.3)V_(0.7)Si_(0.3)O_4的离子电导率最高,室温下为1×10~(-5)Q~(-1)·cm~(-1),在42—192℃的电导激活能为0.36eV,电子电导率可以忽略,因而这是迄今所发现的最好的锂离子导体之一。粗略确定了Li_4GeO_4-Li_4SiO_4-Li_3VO_4三元系中电导率高的范围,发现在Li_(3.5)V_(0.5)Ge_(0.5)O_4中Si部分取代Ge可以使电导率进一步提高,Li_(3.5)V_(0.5)Ge_(0.4)Si_(0.1)O_4的室温电导率可达1.3×10~(-5)Q~(-1)·cm~(-1),电导激活能为0.40eV。     

Liquid-crystalline properties of 4-alkyl-, 4-alkyloxy and 4-halogene-4′-hydroxyazobenzene alkyloates

Twenty one esters, 4-alkyl-, 4-alkyloxy-, 4-nitro- and 4-halogene-4′-hydroxyazobenzne alkyloates have been synthesised. Basing on the DSC calorimetry and polarizing microscopy liquid- crystalline polymorphism was investigated. Five types of mesophases were identified: nematic, smectics A, C, F and unknown X (probably G).     

Physical characterisation of 4′-butyl-4-heptyl- bicyclohexyl-4-carbonitrile

We report measurements of birefringence, bend elastic constant, principal dielectric constants and conductivities as functions of temperature in the nematic phase of 4′-butyl-4-heptyl-bicyclohexyl-4-carbonitrile (CCN-47). The compound exhibits a small birefringence and a large negative dielectric anisotropy. Surprisingly, it shows a negative conductivity anisotropy, which probably owes its origin to the structural details of the molecules. The orientational order parameters (S) are estimated from both birefringence and dielectric anisotropy, and they agree well in the entire nematic range. The experimental results are compared with those on CCH7, which has a similar core structure but with a longitudinal dipole moment, in place of the transverse one of CCN-47.     

The 4s~24p~3—4s4p~4 transition in Cd ⅩⅥ

The available experimental energies for the 4s~24p~3 and 4s~4p~4 configurations in As Ⅰ—like Sr Ⅵ—Ag Ⅹ Ⅴions are compared with the values calculated using the Hartree—Fock method including configuration interaction and relativistic corrections. Some energy values of the 4s~24p~3 configuration in Rh Ⅹ Ⅲ、Pd Ⅹ Ⅳ and Ag Ⅹ Ⅴ ions are improved and all the energies、wavelengths and transition probabilities of the 4s~24p~3—4s4p~4 transition array in Cd Ⅹ Ⅵ are presented.     

TcⅪ离子的4s~24p~3—4s4p~4跃迁

通过对KrⅣ—MoⅩ离子4s4p~4组态能级结构的组态相互作用理论分析,找出了其沿等电子系列变化的规律性。在此基础上预言了TcⅪ离子的4s4p~4组态能级。结合前人对4s~24p~3组态的研究结果,进一步计算了4s~24p~3—4s4p~4跃迁的谱线波长和振子强度。     

HCCB-TBM����Li4SiO4�򴲶ѻ��ṹ����ֵģ��

通过离散元法初步模拟了微球在重力作用下的堆积行为,并分析了氚增殖区Li4SiO4球床的局部堆积结构.研究结果表明,摩擦系数和恢复系数对球床最终堆积结构有很大的影响.当摩擦系数较小时,摩擦系数对球床堆积结构的影响起主要作用;当摩擦系数较大时,恢复系数对球床堆积结构的影响起主要作用.球形颗粒从靠近壁面处的规则分布逐渐过渡到内部区域的均匀随机分布.球床局部堆积因子表现出了明显的壁面效应,其分布随着微球到壁面距离的增加而呈现出振幅逐渐减小的振荡趋势.所得到的球床堆积结构信息可用于研究球床传热特性和提氚气体流动特性的随机堆积球床模型的建立.     

Physical properties of B_4N_4-Ⅰ and B_4N_4-Ⅱ:First-principles study

The structural, mechanical, electronic, mechanical anisotropy, and thermal properties of boron nitride(BN) polymorphs, such as B_4 N-4-Ⅰ and B4 N4-Ⅱ, are investigated under ambient pressure utilizing first-principles generalized gradient approximation calculations using an ultrasoft pseudopotential scheme. The phonon spectra and elastic constants reveal that B_4 N_4-Ⅰ is dynamically and mechanically stable at the pressure of 0 GPa and temperature of 0 K. Anisotropic calculations indicate that both B_4 N_4-Ⅰ and B4 N4-Ⅱ exhibit higher anisotropy of Young's modulus than cubic BN(c-BN). B_4 N_4-Ⅱ and B_4 N_4-Ⅰ present indirect and wide band gaps of 5.32 eV and 4.86 eV, respectively. In addition, B_4 N_4-Ⅰ is more brittle than B_4 N_4-Ⅱ. Moreover, the minimum thermal conductivity,κmin, of B4 N4-Ⅱ at 300 K is 1.92 W/(cm·K), which is slightly higher than those of B_4 N_4-Ⅰ and c-BN(1.84 W/(cm-K) and 1.83 W/(cm-K), respectively. However, κ_(min) of B_4 N_4-Ⅰ is slightly higher than that of c-BN.     

A possible constructive approach to φ 4 4

We propose a constructive approach to ₄ ⁴ . It is based on formulating the ₄ ⁴ theory as an implicit function problem using multiplicative renormalization. For the corresponding lattice formulation we reduce the problem to verifying three conjectures. One conjecture is a regularity condition. The remaining two concern properties of the classical Ising ferromagnet, one of which we discuss in the frame work of critical point analysis.     

类镓等电子序列ZrⅩ-RhⅩⅤ离子的4s~24p-4s~24d、4s~24p-4s4p~2、4s~24p-4s~25s、4p~3-4s~25s以及4s4p~2-4p~3跃迁谱线和振子强度的理论计算

本文对类镓等电子序列ＧａⅠ—ＸｅⅩⅩⅠⅤ离子４ｓ２４ｐ、４ｓ２４ｄ、４ｓ４ｐ２、４ｐ３和４ｓ２５ｓ组态能级结构和组态相互作用进行了理论分析，找出沿等电子序列的变化规律。用作者提出的半经验公式［１］，内插预测了ＴｃⅩⅢ离子的４ｓ２４ｐ、４ｓ４ｐ２和４ｓ２５ｓ组态能级，外推预测了ＴｃⅩⅢ—ＲｈⅩⅤ离子的４ｐ３和４ｓ２４ｄ组态能级，并给出了４ｓ２４ｐ４ｓ２４ｄ、４ｓ２４ｐ４ｓ４ｐ２、４ｓ２４ｐ４ｓ２５ｓ、４ｐ３４ｓ２５ｓ和４ｓ４ｐ２—４ｐ３谱线波长和ＨＸＲ方法理论计算振子强度。用作者提出的半经验公式对组态能级的预测值与实验值的最大偏差小于１００ｃｍ－１。     

Li_4GeO_4-Zn_2GeO_4赝二元系相图的研究

本文用差热分析和X射线衍射的方法对Li_4GeO_4-Zn_2GeO-4赝二元系相图进行了研究。结果指出,文献中所报道的锂离子导体Li_(14)Zn(GeO_4)_4不是化合物,而是含Zn_2GeO_4的以Li_4GeO_4为基的固溶体,由于Zn_2GeO_4的加入,使Li_4GeO_4的高温相稳定存在于室温。根据研究结果,提出了关于Li_(14)Zn(GeO_4)_4多晶陶瓮样品在室温长期放置后,电导率明显降低的解释。     

4，4′，4″，4－磺酸酞菁镓的二聚常数的测定

采用光度法测定了４，４′，４″，４－磺酸酞菁镓（ＴｓＰｃＧａ）的二聚平衡常数Ｋｄ，讨论了ｐＨ值、离子强度、水、温度等因素对Ｋｄ的影响。     

A possible constructive approach to ϕ 4 4 III

We continue our investigation into a constructive approach for _d ⁴ and prove under the hypotheses of our previous work that on a lattice and in the single phase region the theory is uniquely determined by the intermediate renormalization conditions. Then the Gaussian theory and the Ising model are the two extremal cases for all _d ⁴ theories.On leave of absence from the Freie Universität BerlinSupported in part by the Deutsche Forschungsgemeinschaft and by the National Science Foundation under Grant MPS 75-21212     

4×4自由空间光开关结构及其矩阵分析

光开关是全光通信网络中的一种重要的光无源器件。提出了一种4×4自由空间光开关的结构设计方法,并进行了矩阵理论分析。该4×4光开关具有新颖的光模块化结构,该光开关结构仅由偏振分束组合棱镜,λ／4波片,λ／2波片,直角棱镜,全反镜和偏振光调制器组成,对光开关的控制与输入光束的偏振态无关。所有的输出端口可以和输入端口无阻塞地互连交换。这种新型的光开关结构具有光学元件少,结构紧凑,模块化,与偏振无关的特点。基于4×4光开关的矩阵分析得到了路由控制表,为4×4光开关从任意输人端口到任意输出端口的路由控制状态提供了理论分析手段,从而可以方便地实现无阻塞地光交换开关矩阵的路由控制功能。     

Ferroic phase transitions in β-LiNH4SO4

Abstract

The paper reviews the results of experimental and theoretical studies of ferroic phase transitions in β-LiNH₄SO₄ and its deuterated analogue. β-LiNH₄SO₄ undergoes succesive phase transitions: a paraelectric - ferroelectric phase transition at T₁ ? 462 K, a ferroelectric - ferroelastic phase transition at T₂ ? 283 K and a transition from one ferroelastic phase to the other at T₃ ? 28 K. Attention is focused on the influence of the order of phase transitions on the pattern of ferroelectric and ferroelastic domain structure, and also on the role played by the dynamics of molecular groups in the mechanism of transitions. The pre-transition effect connected with the ferroelectric-paraelectric transition: heterophase, capable of accounting for anomalies in different physical properties present 1-3 K below T₁ is shown. The anomalous temperature variation of spontaneous polarisation of the crystal is discussed within the framework of the phenomenological model of weak ferroelectrics.     

A high level computational study of the CH4/CF4 dimer: how does it compare with the CH4/CH4 and CF4/CF4 dimers?

The interaction within the methane–methane (CH₄/CH₄), perfluoromethane–perfluoromethane (CF₄/CF₄) methane–perfluoromethane dimers (CH₄/CF₄) was calculated using the Hartree–Fock (HF) method, multiple orders of Møller–Plesset perturbation theory [MP2, MP3, MP4(DQ), MP4(SDQ), MP4(SDTQ)], and coupled cluster theory [CCSD, CCSD(T)], as well as the PW91, B97D, and M06-2X density functional theory (DFT) functionals. The basis sets of Dunning and coworkers (aug-cc-pVxZ, x?=?D, T, Q), Krishnan and coworkers [6-311++G(d,p), 6-311++G(2d,2p)], and Tsuzuki and coworkers [aug(df, pd)-6-311G(d,p)] were used. Basis set superposition error (BSSE) was corrected via the counterpoise method in all cases. Interaction energies obtained with the MP2 method do not fit with the experimental finding that the methane–perfluoromethane system phase separates at 94.5?K. It was not until the CCSD(T) method was considered that the interaction energy of the methane–perfluoromethane dimer (?0.69?kcal?mol^?1) was found to be intermediate between the methane (?0.51?kcal?mol^?1) and perfluoromethane (?0.78?kcal?mol^?1) dimers. This suggests that a perfluoromethane molecule interacts preferentially with another perfluoromethane (by about 0.09?kcal?mol^?1) than with a methane molecule. At temperatures much lower than the CH₄/CF₄ critical solution temperature of 94.5?K, this energy difference becomes significant and leads perfluoromethane molecules to associate with themselves, forming a phase separation. The DFT functionals yielded erratic results for the three dimers. Further development of DFT is needed in order to model dispersion interactions in hydrocarbon/perfluorocarbon systems.     

Studies on binary mixtures of 4-pentyloxy-4′-cyanobiphenyl with three 4, 4′-di(alkoxy)azoxybenzenes

Eighteen binary mixtures of 4-pentyloxy-4′-cyanobiphenyl (5OCB) and 4, 4′-di(alkoxy)azoxybenzenes (nOAB) with n = 5, 6, and 7 at different concentrations have been studied in detail. Over a wide concentration range, induced SmA phase was observed in all the mixtures except in one. In most of the mixtures, the refractive indices no, ne, and Δn lie between the values of pure components. The optical birefringence of the mixtures is found to decrease non-additively with concentration. The molecular polarizability anisotropy and the orientational order parameter <P₂> of the mixtures were calculated. Nature of variation of polarizability anisotropy with concentration is similar to that of Δn. In allmixtures <P₂> is more in smectic phase than in nematic phase and it also shows non-additive behaviour. Observed <P₂> values of the mixtures were compared with McMillan’s and Maier-Saupe theoretical values and good agreement is found in some mixtures. The transition temperatures obtained by fitting <P₂> data to McMillan’s theory agree with the observed values within a few degrees. Ratio of elastic constants K₃₃ and K₁₁ is determined for mixtures having nematic phase and found to diverge at T_NA transition point.