压电晶体YbBa3(PO4)3的生长与性质表征

压电材料在振动传感器、压力传感器和超声波压电换能器等器件技术领域有着广泛应用,探索新型压电晶体材料用于特种压电传感器件的研发具有重要意义。本文利用传统的提拉法生长出具有高熔点(~1 800 ℃)的磷酸钡镱(YbBa₃(PO₄)₃,YbBP)新型压电晶体。X射线衍射分析表明,该晶体属于立方晶系I43d空间群,晶胞参数为a=b=c=1.043 5 nm。研究发现,该晶体沿垂直于(013)晶面的方向更容易生长。摇摆曲线半峰全宽测得为60.6″,表明生长的晶体具有较高的结晶品质。采用LCR电桥法、阻抗法和超声法测算了该晶体的相对介电常数和压电应变常数,得到晶体的相对介电常数ε₁₁和压电应变常数d₁₄分别为15.3和11.4 pC/N。该晶体不仅具有较好的压电性能,同时具有纯的面切变振动模态,表明该晶体在压电传感技术领域具有潜在应用。     

PMN-0.33PT晶体单模切割方向的研究

采用数值计算的方法研究了PMN-0.33PT晶体的单模切割方向.通过求解绕X,Y,Z轴旋转的压电增劲克里斯托弗方程,计算出了晶体的单模切割方向以及该方向的机电耦合系数和偏振态.结果表明,PMN-0.33PT晶体只有一个可用切向即Z切.该切向可获得理想的纯纵模,机电耦合系数为0.469,波速为5217.5 m/s.该研究结果对PMN-0.33PT晶体在压电换能器中的应用有理论指导作用.     

声表面波用压电晶体的新进展

报道了我们在Li2B4O7、Sr3Ga2Ge4O14、LiNbO3、LiTaO3等声表面波用压电晶体材料方面的最新研究进展.采用改进型坩埚下降法成功生长了直径3～4英寸的Li2B4O7晶体,并实现了批量生产.作为硅酸镓镧系列新型压电晶体之一,Sr3Ga2Ge4O14晶体具有最大的压电系数.报道了直径2英寸Sr3Ga2Ge4O14晶体的生长结果,测试了该晶体的压电性能.在CO2(90;)、H2(10;)混合气氛中,分别在700℃和450℃下对LN和LT晶片进行化学还原处理,成功制备了3英寸LN和LT低静电黑片,不仅减少了器件制作工序,而且使成品率提高了5～8百分点.此外,在密封坩埚中生长了低静电LiNbO3晶体,观察到一些新的现象.     

从矿物宝石到光电功能晶体——解读蒋民华先生《晶体赋》

晶体美丽有用,构造和谐有序。光电功能晶体可实现光能和电能的相互转化,在微电子、光电子、通信、航天及现代军事技术等高科技领域占有重要地位。人类认识晶体,源于天然矿物。从矿物晶体的发现到光电功能晶体的人工生长和应用经历了漫长的发展,晶体种类、晶体质量、生长理论、生长技术以及应用等方面均取得了较大进展。本文简述了从矿物宝石到晶体学发展的历程,介绍了压电晶体、电光晶体、激光晶体、非线性光学晶体和闪烁晶体等几类光电功能晶体发展历程及晶体生长研究的进展,展望了未来光电功能晶体的发展趋势。     

ADP及KDP晶体纵向压电系数d33的计算及其验证

ADP(磷酸二氢铵)和KDP(磷酸二氢钾)晶体都属于42m点群,是20世纪早期的著名压电晶体,具有易于大尺寸生长的优点。但它们在主轴坐标系中只有厚度切变压电系数(d14,d36),没有纵向压电系数(d33,k33),而这种纵向压电效应在实际应用中较多。本文通过利用坐标变换的方法,计算了这两种晶体纵向压电性能在空间的分布。通过计算,首先我们发现这两种晶体在空间存在着纵向伸缩压电效应,其次我们还得到了它们在空间的纵向压电系数的最大值和切型。ADP晶体:d33,m ax=8.66×10-12C/N,切型为(xywl)45°/50°;k33,m ax=0.07,切型为(xywl)45°/50°。KDP晶体:d33,m ax=4.54×10-12C/N,切型为(yzlw)45°/55;°k33,m ax=0.04,切型为(yzlw)45°/48°。ADP晶体的纵向压电性能略好于KDP。另外,本文还分别对上述计算结果进行了实验验证,实验结果与计算结果基本一致。对两种晶体压电器件的进一步开发和利用具有理论指导意义。     

氧化物晶体的坩埚下降法生长

本文评述了氧化物晶体坩埚下降法生长的一些研究进展,重点介绍我们研究所在压电晶体、非线性光学晶体、弛豫铁电晶体、闪烁晶体、声光晶体、光折变晶体等方面的研究工作.从技术创新的角度探讨了氧化物晶体坩埚下降法生长工艺的新发展,如连续供料坩埚下降法、熔剂坩埚下降法等.     

非线性光学晶体K3B6O10Br的生长与光电性能研究

采用顶部籽晶溶液生长法成功生长出尺寸为42 mm×20 mm×18 mm的高光学质量的紫外非线性光学晶体K₃B₆O₁₀Br(KBB)。根据其结构对称性要求,将KBB晶体定向加工成不同的器件切型,系统表征其光电性能。对KBB晶体电弹常数进行了系统的表征,受微观结构影响,压电常数各向异性较大,最大的压电常数d₃₃=6.69 pC/N。KBB晶体具有良好的激光频率变换、电光及压电性能,在光电子领域显示出潜在的应用前景。     

3m点群晶体纵向压电性能的研究

本文详细地介绍了通过坐标变换研究晶体压电性能随空间变化的方法.在以前的工作基础上,对LiNbO3、LiTaO3和PZT60/40等3m点群晶体纵向压电系数d33及机电耦合系数k33在空间分布的共同规律进行了归纳总结,发现它们在空间中的分布具有明显的各向异性,并存在着一些特殊方向,沿这些方向,晶体的压电性能有较大幅度的提高.在此基础上,本文还根据不同文献中报道,对另一著名的3m点群晶体β-BaB2O4的压电系数数据进行了比较和分析.     

GaPO4晶体弹性与压电性能的研究

本文首先绘制了GaPO4晶体在（100）,（010）,（001）三个主晶面内慢度分布曲线,计算了声速的最大值,并与水晶进行了比较,发现GaPO4晶体的声速普遍小于水晶的声速;其次还探讨了GaPo4晶体压电系数d11及机电耦合系数k11随空间方向变化的规律,得到了GaPO4晶体d11,k11的最大值及其方向,并分别和水晶进行了比较,发现GaPO4晶体的d11和k11都远大于水晶的。这些结果将对GaPO4晶体在压电器件和声光器件的设计,开发及利用等方面具有一定的理论指导作用。     

铁电唯象理论在压电单晶工程化畴研究中的应用

本文运用朗道-德文希尔自由能函数计算了钙钛矿型固溶体压电单晶在自发极化方向的压电常数d33及工程化畴化方向的压电常数d′33.研究结果表明,工程化畴方向具有比自发极化方向更优越的压电性能,当晶体的成分越靠近准同型相界的时候其压电常数越大,准同型相界附近成分晶体的压电反常主要是由于垂直于自发极化方向的介电常数的非稳性引起的.     

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.     

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 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.     

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.     

Synthesis of spinacine and spinacine derivatives: crystal and molecular structures of Nπ-hydroxymethyl spinacine and Nα-methyl spinaceamine

The natural amino acid L-Spinacine (4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid) has been synthesized following a new pathway which gives a chemically and optically pure product with an excellent yield. The crystal structures of a synthetic intermediate, N^π-hydroxymethyl-spinacine, and a spinacine derivative, N^α-methyl-spinaceamine, have been investigated through X-ray diffraction: Spi(πMeOH)·H₂O, monoclinicP2 _i,a=8.571(1),b=6.682(1),c=8.588(1) Å, and β=94.67(1)^o. Spm(αMe)·2HCl·H₂O, triclinicP l,a=7.492(4),b=10.799(3),c=7.040(2) Å, α=91.88(2), β=98.36(3) and γ=73.34(3)^o. Spi(πMeOH) crystallizes with a water molecule and displays a zwitterionic character. The carboxylate group is in equatorial position and forms a short electrostatic interaction of 2.618(2) Å between one of its oxygens and the protonated nitrogen of the tetrahydropyridine ring. The crystal packing is assured by strong O?H???O, O?H???N, N?H???N intermolecular hydrogen bonds and C?H???O close contacts. The biprotonated compounds Spm(αMe) crystallizes with two Cl^? anions and a water molecule. The positive charge on the imidazole ring is delocalized on the conjugated moiety N=C?N. The crystal is built up by clusters formed by two biprotonated Spm(αMe) molecules, four Cl^? anions and two water molecules linked together by hydrogen bonds.