异质外延生长钙钛矿结构氧化物薄膜

影响直接外延生长氧化物薄膜的因素有很多,最主要的是保证氧化物薄膜的正确成相和在单晶衬底上成核．直接外延生长时,衬底温度影响到薄膜的成相．衬底温度还影响薄膜的生长动力学,并因此影响薄膜的外延生长取向．由于薄膜是首先在衬底表面成核、成相并生长的,因此衬底材料晶格的影响是不容忽视的．衬底材料（或异质外延材料）与薄膜的相互作用是影响外延生长的最直接因素,而晶格常数失配会造成薄膜样品中存在应力并影响样品性质．利用脉冲激光淀积法,我们成功地外延生长了ＹＢａ２Ｃｕ３Ｏ７超导薄膜、Ｓｒ０．５Ｂａ０．５ＴｉＯ３铁电介电薄膜、Ｌａ０．７Ｃａ０．３ＭｎＯ３铁磁巨磁电阻薄膜、Ｌａ０．５Ｓｒ０．５ＣｏＯ３导电薄膜等多种具有钙钛矿结构的氧化物功能薄膜．以这些钙钛矿结构氧化物薄膜的外延生长为例,本文讨论影响氧化物薄膜异质外延生长的因素     

CaCuxMn3-xMn4O12的结构及输运性质研究

湿化学反应法制备了CaCuxMn3-xMn4 O12(x=0.2,0.4,0.6,0.8,1.0,1.2,1.4)系列材料的前驱体,然后通过高温烧结做成样品,进一步丰富了这类样品的研究内容.X射线衍射表明掺杂Cu2+在x=0.2到x=1.4范围内这些材料都能够成单相.通过Rietveld全谱拟合的方法分析,结果表明随掺...     

锆英石的抗γ射线辐照能力和Rietveld结构精修

为研究放射性核素固化介质备选矿物锆英石的抗γ射线辐照结构稳定性,以澳大利亚锆英石为研究对象,通过⁶⁰Co源γ射线辐照装置对样品施以1728 kGy的γ射线辐照.利用X射线荧光光谱仪、扫描电子显微镜和X射线衍射仪对样品的元素含量、γ射线辐照前后的微观形貌及物相变化进行表征,同时利用Rietveld方法对γ射线辐照前后的样品进行了结构精修.结果表明:澳大利亚锆英石经1728 kGy剂量的γ射线辐照后未发生物相变化,射线辐照前后样品的晶胞参数仅发生了10^-4 量级的变关键词：锆英石γ射线辐照Rietveld结构精修     

NdNi2Ge2化合物的结构和电磁输运性质

利用非自耗真空电弧熔炼法制备了NdNi₂Ge₂化合物样品,采用X射线粉末衍射技术和Rietveld全谱拟合分析方法测定了其晶体结构. 结果显示该化合物的空间群为I4/mmm,点阵参数为:a=4.120(1),c=9.835(0),Z=2,Nd原子占据2a晶位,Ni原子占据4d晶位,Ge原子占据4e晶位. NdNi₂Ge₂化合物呈现顺磁性,应用居里-外斯定律拟合计算得到居里-外斯常数为25.8,居里-外斯温度为6.24 K. 有效势磁矩为3.69μ_B,这与理论计算Nd³⁺的磁矩相符,表明磁矩主要源于Nd³⁺. 电阻率变化范围为0.3 Ω ·μm^-1-1 Ω ·μm,电阻曲线拟合显示NdNi₂Ge₂呈半金属性.关键词：2Ge₂')\" href=\"#\">NdNi₂Ge₂Rietveld结构精修电磁输运     

LuTaO_4相变及结构

LuTaO4是最高密度的闪烁体基质,研究它的结构及其相变对单晶制备具有指导意义.用固相法制备了Lu2O3和Ta2O5摩尔比为1:1时在不同温度下形成的多晶粉末,用X射线衍射及Rietveld全谱拟合研究了多晶粉末的物相和结构.结果表明,Lu2O3:Ta2O5摩尔比为1:1的样品在1740℃时合成的物相为M′-LuTaO4,在1800℃时为M′-Lu Ta O?4和M-LuTaO4的混合物,在1840C时全部转变为M-LuTaO4.当温度升高到2058℃时,样品呈熔融状态,对淬火得到的样品进行结构精修,给出了M-LuTaO4,Lu3Ta O7和Ta2O5的晶胞和原子坐标参数,它们的重量比分别占78.1%,18.9%和3.0%.这些结果为制备以LuTaO4为基质的高密度闪烁体单晶具有参考价值.     

Sc2－xGaxW3O12体系负热膨胀性能研究

通过固相反应法,在1100 ℃下成功制备出了系列Ga掺杂Sc_2-xGa_xW₃O₁₂（x=0, 0.05, 0.1, 0.2, 0.3, 0.5, 0.8）固溶体.X射线粉末衍射结构精修表明,Ga以替代Sc的形式成功进入Sc_2-xGa_xW₃O₁₂晶格,但不能获得端元组分Ga₂W_{3关键词：负热膨胀热膨胀系数Rietveld结构精修}     

TFA-MOD方法制备YBCO超导薄膜研究

采用TFA-MOD方法在LaAlO3(001)单晶基片上制备了性能良好的YBCO超导薄膜:临界电流密度(Jc)可达3MA/cm2(77K,0T),超导转变温度Tc≈90K,转变宽度ΔTc=0.5K,其一次涂层厚度达338nm.通过X射线衍射(XRD)分析表明YBCO具有纯c-轴取向、无a-轴取向的晶粒存在.ω扫描分析表明该YBCO薄膜具有很好的面外外延性,其摇摆曲线的半高宽(FWHM)为0.653°. 用SEM分析也表明膜的表面无裂纹存在,表面平整,没有a轴晶粒生长.     

Lal-xTexMnO3晶格结构的X射线粉末衍射分析

通过X射线粉末衍射数据,用Rietveld精修方法分析了Te部分替换LaMnO3中La后,其晶格参数及其结构对称性所发生的变化.结果表明:Te掺杂LaMnO3系列样品具有R(3)C的晶格结构对称性,其MnO6八面体晶格还产生了伸张畸变,畸变程度随Te掺杂量的增加而增大.此外根据Mn-O-Mn键角、eg电子能带的带宽、A位离子平均半径及A位离子尺寸失配度等的变化特点,推测Te掺杂LaMnO3样品除居里温度等相变物理量将随x增加而非线性变化外,还可能产生自旋玻璃态、相分离等宏观现象.     

高温超导薄膜中的涨落超导电性及其维度

对RBa₂Cu₃O_7-δ(R=Y,Gd)超导薄膜电阻温度关系的仔细测量,观察到在T_c附近有相当强的超导涨落现象,研究发现,多晶和外延的YBa₂Cu₃O_7-δ薄膜在T_c以上均呈现出2D涨落超导电性;而当温度趋向于T_c时,有—2D向3D的转变发生,这与Lawrence-Doniach理论很好地相符,实验中还发现,一关键词：     

预处理气氛对电子束蒸发制备YBCO薄膜性能和结构的影响

采用先电子束沉积后退火的两步法制备YBCO超导薄膜;根据薄膜的超导临界电流密度、X射线衍射(XRD)和扫描电镜(SEM)的测试结果,研究了不同预处理气氛对YBCO薄膜结构、表面形貌及超导性能的影响。     

(Bi2O3)1-x(Sc2O3)x(x=0.01,0.03,0.05)粉末晶体的制备与晶体结构分析

采用固相烧结法制备(Bi2O3)1-x(Sc2O3)x(x=0.01, 0.03, 0.05)粉末晶体,在室温下对几种样品分别进行了X射线衍射实验,并用RIETAN-2000程序中的Rietveld解析法以及VEND、PRIMA和VICS程序分别研究了几种样品的晶体结构、等高电子密度（2D和3D）、原子配位数及原子热振动各向同性因子B等. 结果表明,(Bi2O3)1-x(Sc2O3)x(x=0.01, 0.03, 0.05)的晶胞体积（分别为329.3399Å3、329.5016 Å3、329.3400 Å3、330.3658 Å3）比Bi2O3的晶胞体积（330.3658 Å3）小;(Bi2O3)1-x(Sc2O3)x(x=0.01, 0.03, 0.05)晶体的原子热振动各向同性温度因子B(Sc1)、B(Sc2)、B(Bi1)、B(Bi2)、B(O1)、B(O2)、B(O3)的大小分别为0.42883 Å2、0.54412 Å2、0.609364 Å2、0.502542 Å2、0.4034 Å2、0.61406 Å2、0.74259 Å2;0.43052 Å2、0.52778 Å2、0.51647 Å2、0.382431 Å2、0.320327 Å2、0.516762 Å2、0.76875 Å2和0.42347 Å2、0.61022 Å2、0.514476 Å2、0.302724 Å2、0.34725 Å2、0.56175 Å2、0.72125 Å2. 确定了(Bi2O3)1-x(Sc2O3)x(x=0.01, 0.03, 0.05)粉末晶体属于单斜晶系,实现了二维和三维等高电子密度分布的可视化,进一步确定了晶体结构和原子位置.     

Synchrotron‐based X‐ray diffraction of the lead apatite series Pb10(PO4)6Cl2–Pb10(AsO4)6Cl2

A number of compounds of the pyromorphite–mimetite solid solution series were synthesized at room temperature and analyzed with infrared spectroscopy and powder X‐ray diffraction. High‐resolution high‐quality powder diffraction data were obtained by means of the state‐of‐the‐art instrument at the 11‐BM beamline of the Advanced Photon Source at Argonne National Laboratory, Argonne, IL, USA. The unit‐cell dimensions, atomic position and atomic displacement parameters, as well as site occupancy for analyzed phases, were refined by the Rietveld method and reported herein for the first time. The results of this study indicate that the pyromorphite–mimetite series is continuous in near‐Earth‐surface environments. Detailed structural changes caused by P⁵⁺–As⁵⁺ substitutions in minerals from the pyromorphite–mimetite solid solution series are reported.     

Investigation of impurity phase formation for (ZnO)1−x(TMO)x bulk samples formed by ball milling

Structural, compositional, optical and magnetic properties have been studied for polycrystalline (ZnO)_0.90(TMO)_0.10 bulk samples, where TM (transition metal ions) = Mn, Fe, and Co. The quantitative Rietveld analysis showed relatively higher percentage of impurity (spinel and oxide) phases of about 33.76, 52.38 and 55.61% for Mn, Fe and Co doped ZnO samples, respectively. The de-convolution of XPS spectra indicated the presence of different phases. The appearance of shaking satellites in XPS spectra confirmed the presence of different valence states of dopant ions. The red shift in energy band gap, estimated from reflectance UV-vis spectroscopy, was observed for all TM doped bulk samples. For Mn doping, paramagnetic behavior was obtained while for Co and Fe, weak ferromagnetic behavior was observed at room temperature.     

Sm填充skutterudite化合物中填充原子扰动效应研究

结合Rietveld结构解析和拉曼光谱对单相多晶的Sm原子填充的skutterudite化合物Sm_yFe_xCo_4-xSb₁₂进行了分析.Rietveld精确化结果表明：Sm_yFe_xCo_4-xSb₁₂化合物具有填充式skutterudite结构,Sm原关键词：方钴矿Rietveld结构解析拉曼散射扰动     

Preparation and structural study of LaMnO3 magnetic material

We report the crystallographic parameters of LaMnO₃ obtained from X-ray diffraction data and electronic properties predictions using the density functional theory (DFT). LaMnO₃ was prepared by the citrate precursor method (CPM). The initial solution was 0.1 M of each cation and the citrate nitrate relation was one. The solution was dried at 373 K; the yielded foam was annealed at 873 K and then was characterized by X-ray diffraction. Diffraction peaks show that the space group is R-3c (#167) with a=b =5.523 Å and c=13.324 Å (rhombohedrally distorted perovskite). Structural results of the Rietveld method have a matching of 97% with that obtained from the Structure Prediction Diagnostic Software. DFT calculation reveals a half-metallic character and its magnetic moment is about 2.0 μ_B.     

Structural and dielectric properties of polyvinyl alcohol/barium zirconium titanate polymer–ceramic composite

The polyvinyl alcohol (PVA)/barium zirconium titanate Ba[Zr_0.1Ti_0.9]O₃ (BZT) polymer–ceramic composites with different volume percentage are obtained from solution mixing and hot-pressing method. Their structural and electrical properties are characterized by X-ray diffraction (XRD), Rietveld refinement, cluster modeling, scanning electron microscope and dielectric study. XRD patterns of PVA/BZT polymer–ceramics composite (with 50% volume fractions) indicate no obvious differences than the XRD patterns of pure BZT which shows that the crystal structure is still stable in the composite. The scanning electron micrograph indicates that the BZT ceramic is dispersed homogeneously in the polymer matrix without agglomeration. The dielectric permittivity (ε_r) and the dielectric loss (tan δ) of the composites increase with the increase of the volume fraction of BZT ceramic. Theoretical models are employed to rationalize the dielectric behavior of the polymer composites. The dielectric properties of the composites display good stability within a wide range of temperature and frequency. The excellent dielectric properties of these polymer–ceramic composites indicate that the BZT/PVA composites can be a candidate for embedded capacitors.