基于改进BP神经网络算法的激光晶体生长控制研究

针对激光晶体生长后期晶体生长炉温度上漂导致晶体不能维持等径生长的问题,采用一种基于自适应学习率优化算法改进BP神经网络与经典PID控制技术相结合的方法应用到晶体生长控制过程中,通过改进的BP神经网络的自学习以及调整加权系数,实现一种由BP神经网络整定的最佳PID控制.通过MATLAB/Simulink仿真对比表明,改进的BP神经网络PID控制算法较传统PID控制方法具有较好的控制性能和鲁棒性,能够有效克服晶体生长炉的温漂问题,更好地保持晶体等径生长,提高了控制精度.     

冷心放肩微量提拉法大尺寸蓝宝石单晶生长过程的模拟分析

利用数值模拟方法计算了冷心放肩微量提拉法(SAPMAC)蓝宝石晶体生长过程.结合晶体直径变化、裂纹出现位置与延续方向、晶体透明性等实验现象,通过与提拉法、温梯法、坩埚移动法等相对比,分析了冷心放肩微量提拉法晶体生长各阶段的工艺特点,并根据模拟计算结果对晶体生长系统和晶体生长控制工艺进行了改进.分别利用增大热交换器的散热参数、降低加热温度、改进降温曲线、调节外加轴向和径向温度梯度的方式来实现对晶体生长的引晶、放肩、等径和收尾控制.通过实验比较证明了改进后的晶体生长系统和晶体生长控制工艺能够生长出性能较好的大尺寸蓝宝石晶体.     

等径控制系统的改进及在光学级铌酸锂生长中的应用

分析了提拉法晶体生长过程中影响滞后变化的因素,采用传统PID调节器和计算机辅助控制相结合的办法,解决了铌酸锂晶体生长过程中的精确等径控制问题,并在大直径铌酸锂晶体生长应用中取得了满意的效果.生长的76mm直径的铌酸锂晶体,生长条纹问题得到很大改善,光学均匀性提高了一个量级以上.     

6H-SiC单晶锭边缘的多晶环控制

6H-SiC晶体生长过程中单晶锭边缘形成的多晶环影响单晶体的品质.本研究制定了以改进坩埚系统结构为主、调整线圈与坩埚相对位置为辅的多晶环厚度控制方案,利用自制设备进行了6H-SiC晶体生长验证实验,实验结果显示所生长6H-SiC单晶体不但周边和表面光滑,未有多晶出现,还实现了显著的扩径生长.     

相图计算在BBO晶体生长中的应用

本文基于所计算的部分含BBO晶体的硼酸盐体系,研究了相图计算CALPHAD技术在BBO晶体生长过程中的一些应用.利用计算结果,阐述了BBO晶体生长过程中的助熔剂的选择、成分配料以及提拉法生长过程中等径条件的控制等环节.本工作结合CALPHAD技术为BBO晶体的生长提供了理论支持.最后,讨论了CALPHAD技术在晶体生长领域所具有的优势和潜力.     

硅单晶提拉生长中拉速稳定性研究

为解决硅单晶提拉生长过程中拉速不稳定、波动较大的问题,在分析晶体生长界面热量及质量传输的基础上,通过控制温度补偿速率来抑制拉速大幅波动.采取基于遗传算法优化隶属度函数的模糊控制策略,对温度补偿速率进行控制,调节加热功率,使炉内热环境处于适宜晶体生长的范围.实验结果表明,在提高系统控径精度的同时,拉速稳定性也有显著提高,大幅波动明显减少.     

钛酸锶单晶体生长工艺研究

使用数控焰熔法晶体生长炉生长钛酸锶单晶体,研究了气体参数、生长速度和退火工艺参数对晶体生长的影响.在氢氧比为2.5,等径生长速度保持在10 mm·h-1,生长出了直径26 mm、等径长度20 mm、总长40 mm的钛酸锶单晶体,然后经过1550℃ ×72 h+1000℃ ×20 h+600℃ ×24 h的退火,消除钛酸锶单晶体的热应力和氧空位,得到完整的高品质的单晶体.偏光显微镜测试表明,晶体具有很好的完整性.     

Bridgman法晶体生长技术的研究进展

本文首先分析了Bridgman法晶体生长的工作原理,以及生长速率和温度场控制方法。其次从单晶的获得,结晶界面的宏观形貌和微观形貌形成原理的角度讨论了Bridgman法晶体生长过程结晶组织控制的原理。进而分析了Bridgman法晶体生长过程中结晶界面上的溶质分凝及其再分配行为,由此获得了晶体中的成分偏析规律。最后,介绍了近年来Bridgman晶体生长过程控制技术的研究进展,包括强制对流控制技术,电磁控制技术,重力场控制技术及其高压Bridgman法等。     

泡生法生长大尺寸蓝宝石单晶的等径控制方法

在泡生法生长大尺寸蓝宝石单晶的过程中,为了获得高质量的晶体,精确等径控制至关重要.本文根据晶体的重量变化率来控制热场,实现晶体等径生长.设计了应用在线整定多项式权值的广义最小方差(OAPW_GMV)控制方法,并建立了系统模型.该方法的主要思想是根据在线估计的被控对象参数及OAPW_GMV的输出,调整多项式的权值,实现炉内的热场控制.仿真和实验结果表明该控制方法实现了蓝宝石单晶的精确等径控制,有效地提高了蓝宝石单晶的质量.     

晶体生长过程建模及解耦控制

晶体生长过程中其直径的控制是通过调节生长速度和热场温度而实现的.控制系统是一个双入双出系统,输入输出之间存在耦合关系.本文采用前馈补偿解耦的方法,实现了单晶炉生长控制中的解耦控制,并通过仿真及实验证明了方法的有效性.     

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 structures of the cis and trans isomers of a tetrathia[3.3.3.3]cyclophane

Both the cis and trans isomers of 3,11,18,26-tetrathiatricyclo[26.2.2.1^5,9.2^13,16.1^20,24] hexatriaconta-5,7,9,20,22,24-hexene have been prepared and structurally characterized. Each of these centrosymmetric tetrathia dimers includes two cyclohexane rings in chair conformations with either 1,4-cis or 1,4-trans bonding and two meta-substituted benzene rings. The cis isomer packs into the monoclinic space group P2₁/a with a = 10.485(3)Å, b = 10.3956(18)Å, c = 14.1343(10)Å, = 105.200(13)°, Z = 2 and refined to an R factor of 0.046. The trans isomer crystallizes in the monoclinic space group P2₁/c with a = 10.7217(12)Å, b = 5.6797(7)Å, c = 25.415(5)Å, = 96.001(12)°, Z = 2 and refined to an R factor of 0.043. In the cis structure each benzene ring faces a cyclohexane ring while in the trans structure the cyclohexane rings face one another.     

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.     

电沉积法制备ZnO纳米棒阵列及其发光特性

本文以掺F的SnO2导电玻璃为基板,以硝酸锌水溶液为电解液,采用三电极恒电位体系电沉积制备ZnO纳米棒阵列,系统考察了硝酸锌浓度和沉积电位等工艺参数对ZnO纳米棒阵列的微观形貌及其发光性能的影响规律.结果表明,硝酸锌浓度和沉积电位对纳米棒阵列的形貌有显著影响,控制适宜的工艺条件可以制备出直径分布均匀、结晶性好且纯度高的六方纤锌矿ZnO纳米棒阵列.荧光光谱分析表明,电沉积制备出的ZnO纳米棒阵列在385 nm附近有一个强荧光发射峰,且发光性能稳定、对纳米棒阵列微观形貌的细微变化不敏感,使其在发光二极管和激光器等领域具有广阔的应用前景.     

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.