掺三氟乙酸TGS晶体生长及其性能研究

本文以三氟乙酸作为掺质,分别按4.4mol%、9.4mol%、13.4mol%、18.4mol%的配比进行了掺质TGS晶体生长,并对其作X射线粉末衍射分析及晶体热释电性能的测试。结果表明,三氟乙酸的掺入虽然使热释电性能有一定程度下降,但却使得晶体铁电-顺电相转变延迟,提高了晶体的居里点,并产生了一定的内偏压场。     

掺质TGS系列晶体生长与性能研究

采用水溶液缓慢降温法生长了掺质为乳酸、异丙醇胺、L-丝氨酸、1,2-丙二胺、1,3-丙二胺TGS系列晶体,研究了晶体生长形态,测定了晶胞参数、红外光谱和热释电性能.实验结果表明,所有掺质均已进入晶体,晶体生长形态和热释电性能随着掺质种类不同而发生不同的变化.掺L-丝氨酸TGS晶体的品质因子大于纯TGS晶体.     

双有机取代基TGS系列晶体的研究

本文采用水溶液缓慢降温法生长了4种双有机取代基TGS系列晶体.双有机取代基分别为L-α-丙氨酸+乙酸,L-α-丙氨酸+丙酸,L-α-丙氨酸+乳酸,L-α-丙氨酸+异丙醇胺.系统地研究了有机双取代基TGS系列晶体的生长形态、晶胞参数、主要的介电、热释电和铁电性能参数等,发现这几种双有机取代基TGS晶体的品质因子有不同程度地提高.并从结构的角度出发探讨了双有机取代基对晶体生长形态和晶体性能的影响机制,提出了有机取代基分子本身的结构特征和有机取代基中的功能基团是影响TGS晶体形态和性能的两大因素.     

热释电晶体LLTGS研究

LLTGS是掺入L-赖氨酸的改进的TGS晶体,用溶液降温法生长出60mm×27mm×14mm的透明单晶.热释电性能测试表明,晶体的自发极化、热释电系数和热释电优值大于纯态的TGS.测定X射线衍射主峰显示LLTGS晶体的晶胞参数大于纯态的TGS;讨论了结构对热释电性能的影响.我们认为TGS的热释电性能可以通过掺入L-赖氨酸分子得到改进,LLTGS晶体是一种有希望的红外探测材料.     

新型有机热释电晶体——酒石酸铵系列晶体研究

本文从晶体结构对称性的观点出发,寻找新型有机热释电晶体材料,选取了具有P21空间群结构的酒石酸铵系列晶体作为研究对象,用水溶液缓慢降温法生长了酒石酸铵及其掺质酒石酸铵晶体,掺质分别为尿素、溴化铵和甘氨酸,研究了晶体生长形态并作了比较.测定了酒石酸铵系列晶体的红外光谱、晶胞参数和主要热释电性能.发现酒石酸铵系列晶体的热释电性能,其品质因子具有与TGS晶体相同的数量级.     

掺杂TGS晶体的生长及热释电性能研究

选择重稀土离子Dy3 为掺杂阳离子,DL-丙氨酸与L-谷氨酸部分取代甘氨酸分子,生长了不同掺杂配比的TGS晶体。生长和测试实验表明,掺杂TGS晶体较纯TGS晶体易于生长。将掺杂晶体生长溶液的pH值控制在1~4,可改变掺杂晶体的结晶习性。用ICP发射光谱测试了掺杂晶体中稀土元素的含量,用X射线粉末衍射法测定了晶格参数,结果表明:元素已进入晶体,晶格参数稍有变化,但掺杂晶体的对称性仍为C2-2。通过测量掺杂晶体的电滞回线,得到了内偏压场,还测量了各样品的热释电系数、自发极化强度,作了温度曲线,并分析了各掺杂剂对提高热释电性能和锁定极化的作用。结果表明:是有应用前景的热释电材料。     

优良全息光折变存储材料-双掺铌酸锂晶体

我们生长与后处理了一系列双掺铌酸锂晶体,通过光折变存储性能的测试,在这些晶体中,我们发现了三种双掺晶体:LN:Fe,Mg;LN∶Fe,In;LN∶Fe,Zn,它们具有优良的光折变存储性能,即高衍射效率(高达60～80;)、快光折变响应(比LN∶Fe 晶体缩短了一个数量级)、和强抗光散射能力(比LN∶Fe提高近两个数量级).我们还系统地研究了光强阈值效应与全息写入的关系以及全息写入与入射光强的关系,发现在光强阈值附近耦合强度有一最大值,从而提出了最佳写入光强的概念.另外,全息光栅热固定研究还显示,双掺铌酸锂晶体比单掺Fe的铌酸锂晶体具有更优良的热固定性质:快固定时间、高固定效率、长固定寿命等.     

水热法合成Ga/Sc共掺氧化锌晶体

采用水热法,以氧化锌陶瓷为原料,4 mol/L KOH+1 mol/L LiOH作矿化剂,温度380 ℃,内填充度为75;制备了Ga/Sc共掺氧化锌晶体.结果显示:生长的Ga/Sc共掺氧化锌晶体呈六棱柱状,整个晶体表面基本光滑平整.负极面-c(0001)大面积显露,双掺后的氧化锌晶体形态存在明显的改变.通过超声波扫描显微镜(C-SAM)观察,晶体存在一定数量的生长缺陷.X射线双晶摇摆曲线得出(0002)面半高宽FWHM为28 arcsec,(0002)面半高宽FWHM为46 aresec,表明晶体具有较高的结晶质量.另外,紫外-可见-红外光谱仪测试发现Ga/Sc共掺氧化锌晶体透过率介于氧化锌晶体和掺镓氧化锌晶体之间.     

双掺杂TGS晶体——LUTGS

分别在58～54℃和45～38℃温区生长了完整的LUTGS单晶.揭示了两种晶体的生长习性.通过对两种晶体电滞回线、介电、热释电性能的测量,发现两温区生长的LUTGS单晶的热释电材料优值M(P/ε)无大差异,但都比纯TGS有显著提高.     

掺锆铌酸锂系列晶体

本文简介了掺锆铌酸锂系列晶体的研究进展,包括单掺锆铌酸锂、锆铁双掺铌酸锂、锆铁锰及锆铜铈三掺铌酸锂。掺锆铌酸锂晶体不但在可见波段具有远优于掺镁铌酸锂的抗光损伤能力,即使在近紫外波段,也拥有其它掺杂晶体所不具备的抗光损伤性能。锆铁双掺铌酸锂晶体兼有高光折变灵敏度和高光折变衍射效率的性质。锆铁锰和锆铜铈三掺铌酸锂晶体不但能够实现非挥发存储,其光折变响应速度及灵敏度都较铁锰和铜铈双掺晶体有大幅提高。这些实验结果表明,掺锆铌酸锂有望成为出色的非线性光学晶体。     

CsI-LiCl共晶材料的坩埚下降法生长与闪烁性能研究

本文采用坩埚下降法,在真空密封的石英坩埚中成功生长出CsI-LiCl与CsI-LiCl:Na共晶闪烁体。通过扫描电子显微镜(SEM)观察晶体微结构表明该共晶中LiCl相与CsI相存在周期性的层状排列,CsI相的厚度在5 μm左右。共晶样品的X射线激发发射谱显示在CsI-LiCl和CsI-LiCl:Na共晶样品存在缺陷发光,在CsI-LiCl样品中还观察到了纯CsI的自陷激子(STE)发光。CsI-LiCl样品在α粒子激发下的多道能谱中观察到明显的全能峰,这一结果证明CsI-LiCl共晶可用于热中子探测的潜力。     

First-principles coexistence simulations of supercooled liquid silicon

We perform first-principles coexistence simulations of the low-density and the high-density phases of supercooled liquid silicon and find a negative slope for the coexisting line in the temperature-pressure plane. Electron density maps and electron-localization function plots of the two phases of silicon show marked differences. The calculated differences suggest more localized electrons in the low-density liquid compared to the high-density liquid, coming from an increased population of covalent bonds, which further explain the calculated negative slope in the two phase coexistence regime. This is consistent with the presence of a pseudo-gap in low-density liquid silicon, absent in the high-density liquid which shows a metallic behavior.     

静电纺丝法制备CeO2微纳米纤维及其除氟性能

以聚丙烯腈(PAN)为载体,六水合硝酸铈[Ce(NO₃)₃·6H₂O]为原料,采用静电纺丝法制备了Ce(NO₃)₃/PAN纤维,在空气中热处理得到CeO₂微纳米纤维,通过XRD、BET和SEM对CeO₂微纳米纤维进行表征。采用静态吸附实验探讨了CeO₂微纳米纤维去除水溶液中氟离子的性能,考察了溶液pH值、初始氟离子浓度及共存阴离子等对吸附性能的影响。结果表明,pH=3时,CeO₂微纳米纤维对F^-的吸附性能最佳,CeO₂吸附量随着F^-浓度的增大呈上升趋势。CeO₂微纳米纤维对F^-的吸附等温线遵循Langmuir模型,二级动力学模型能很好地描述CeO₂微纳米纤维对F^-的吸附过程。CeO₂微纳米纤维的除氟性能优良,可为其实际应用提供理论参考。     

Crystal structures of thecis andtrans isomers of dithiahexahydro[3.3]metacyclophane

Structures of both thecis andtrans isomers of dithiahexahydro[3.3]metacyclophane, ?C₆H₄?CH₂SCH₂?C₆H₁₀?CH₂SCH₂?, have been determined, wherecis andtrans refer to the attachments to the cyclohexane ring. Thecis form crystallizes in the monoclinic space groupP2₁/c witha=8.4299(11)Å,b=21.772(2)Å,c=8.9724(13)Å, β=116.574(11)^o, andZ=4. Thetrans isomer packs into the monoclinic space groupP2₁ witha=8.159(16)Å,b=10.185(5)Å,c=9.558(2)Å, β=112.435(18)^o, andZ=2. The cyclohexane ring of thecis isomer is in the chair conformation, while the cyclohexane of thetrans isomer is found in a twisted boat conformation.     

CTAB与SDBS对碳酸锶粒子生长形态调控及机理研究

以表面活性剂CTAB和SDBS为化学添加剂,采用化学共沉淀法对碳酸锶晶体的生长形态进行调控,成功地制备出了实心的树枝状和花瓣为空心的花状碳酸锶粉体,并用X射线衍射(XRD)、扫描电子显微镜(SEM)和傅里叶变换红外光谱(FT-IR)等分析手段对样品进行了表征;最后重点对化学添加剂可能产生的影响机理进行了初步的探讨.结果表明,CTAB和SDBS在晶体生长的过程中能起到显著的影响作用,两者对粒子分散性能的作用效果相反,而且后者对晶体(013)和(213)晶面表面能降低的贡献明显大于前者.     

Triethyl ammonium salt of O,O′-bis(p-tolyl)dithiophosphate, [Et3NH]+[(4-MeC6H4O)2PS2]−

Triethyl ammonium Salt of O,O′-bis(p-tolyl)dithiophosphate and O,O′-bis(m-tolyl)dithiophosphate have been obtained by reaction of p- and m-cresol, respectively with P₂S₅ in toluene and have been characterized by elemental analysis, IR, ¹H and ³¹P NMR spectroscopy. The molecular structure of O,O′-bis(p-tolyl)dithiophosphate has been determined. Crystal data: [Et₃NH]⁺[(4-MeC₆H₄O)₂PS₂]⁻: Monoclinic, P2₁/c, a=15.2441(9) ?, b=10.415(2) ?, c=3.9726(9) ?, β=91.709(7)°, V=2217.5(1) ?⁻³, Z=4.Supplementary materials Additional material available from the Cambridge Crystallographic Data Centre (CCDC no. 600927 for [Et₃NH]⁺[(4-MeC₆H₄O)₂PS₂]⁻ comprises the final atomic coordinates for all atoms, thermal parameters, and a complete listing of bond distances and angles. Copies of this information may be obtained free of charge on application to The Director, 12 Union Road, Cambridge CB2 2EZ, UK (fax: +44-1223-336033; email: deposit@ccdc.cam.ac.uk or www:http://www.ccdc.cam.ac.uk).     

Crystal structure of Zn4Na(OH)6SO4Cl·6H2O

The structure of Zn₄Na(OH)₆SO₄Cl·6H₂O, a secondary mineral from Hettstedt, Germany, was determined by single-crystal X-ray diffraction. The crystals are hexagonal,a=8.413(8),c=13.095(24) Å, space group $P\bar 3$ , Z=2. The structure was refined to R=0.0554 and R_w=0.0903 for 970 reflections with I≥3σ(I). The structure can be described as zinc hydroxide layers perpendicular toc, from which sulfates and chlorides extend. The layers are held together by a system of hydrogen bonds involving hexaaquo Na⁺ ions which occupy the interlayer space.     

Synthesis and Crystal Structure of 5-[2-(6-bromonaphthalenyloxymethyl)]-3-(4-morpholinomethyl)-1,3,4-oxadiazole-2(3<Emphasis Type="Italic">H</Emphasis>)-thione

Abstract  The title compound, C₁₈H₁₈BrN₃O₃S, a derivative of 1,3,4-oxadiazole, crystallizes in the triclinic space group P-1 with unit cell parameters a = 6.8731(3), b = 8.9994(4), c = 15.7099(6) ?, α = 92.779(3)°, β = 130.575(3)°, γ = 107.868(4)°, Z = 2. The dihedral angle between the mean planes of the planar naphthyl and morpholine (chair) rings with the planar oxadiazol ring is 50.1(8) and 76.8(6)°, respectively. The planar naphthyl ring is twisted 52.2(5)° with the mean plane of the morpholine ring. A group of four intermolecular close contacts are observed between a bromine atom and hydrogen atoms from the closely packed naphthyl, morpholine and oxy–methyl groups in the unit cell. These molecular interactions in concert with an additional series of π–π stacking interactions that occur between the center of gravity of the two 6-membered rings of the naphthalene group influence the twist angles of each of these three groups. A MOPAC AM1 calculation of the conformation energy of the crystal structure [226.0128(9) kcal] compared to that of the minimum energy structure after geometry optimization [29.9744(1) kcal] reveals a significantly reduced value. The twist angles of the three groups above also change after the AM1 calculation giving support to the influence of both intermolecular C–H···Br short-range interactions and Cg π–π stacking interactions on these angles which therefore play a role in stabilizing crystal packing. Graphical Abstract  Crystal structure of 5-{[(6-bromonaphthalen-2-yl)oxy]methyl}-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2(3H)-thione, C₁₈H₁₈BrN₃O₃S, is reported and its geometric and packing parameters described and compared to a MOPAC computational calculation. Electronic supplementary material  The online version of this article (doi:) contains supplementary material, which is available to authorized users.     

Crystal structure of irisolidone from the flowers of Pueraia lobata

Irisolidone (5,7-dihydroxy-6,4′-dimethoxyisoflavone) was isolated from the flowers of Pueraia lobata and its crystal structure was examined by X-ray single crystal diffraction. The crystal structure of irisolidone is monoclinic, space group P2₁/c with a = 15.491(9) ?, b = 7.895(4) ?, c = 13.321(7) ?, β = 110.546(9)° and Z = 4. Hydrogen bonding and aromatic π–π stacking assemble the title compound into a three-dimensional networking structure.