Studies on the Properties of ZnO Crystal Plane Grown by the Innovated Hydrothermal Method

ZnO single crystals were grown by the innovated hydrothermal method. The crystal surfaces were polished, and then studied by atom force microscope （AFM） and wet-chemical etching （WCE）. It was found that the Zn polar plane was smoother than O polar plane under the same polishing conditions. The etch pit density of Zn polar plane is 4.3×10^3 cm^-2, which is consistent with the previous report, while the density of etch pit of O polar plane is more than 103cm^-2. After annealing treatment, the density of etch pit of Zn plane reduces to 5.8×102 cm^2 and is superior to the current report. This investigation reveals that the high quality ZnO single crystals with fine Zn polar plane can be obtained by the innovated hydrothermal method.

Electron Momentum Density and X-ray Structure Factors of Fcc-Copper

In this paper, we report the ground state properties i.e. electron momentum density and X-ray structure factors of fcc-copper are presented. The Am241 Compton spectrometer, which uses 59.54 keV gamma-rays, has been used for the Compton profile measurement. To compare the experimental data, the Compton profiles within the framework of linear combination of atomic orbitals (LCAO) method using Hartree–Fock (HF), density functional (DF) and hybrid B3PW schemes embodied in the CRYSTAL06 code have been computed. Among the various theoretical calculations, it is found that the present experimental data is in very good agreement with the hybrid B3PW scheme. A real-space analysis of the experimental Compton profile shows the metal-like behavior of copper The structure factors for copper are computed using hybrid B3PW scheme and compared with available experimental and theoretical data.

基于QCM液体密度响应模型测量油品含水率研究

油田开发中一直存在高含水率和低含水率测量不准确的问题,新型可再生的生物柴油,同样需要控制含水率以保证热值和稳定性。文中提出一种基于石英晶体微天平(QCM)液体密度响应模型的油品含水率测量方法,通过5组标准甘油溶液进行模型验证,结果表明,实验值与理论值的误差小于5%,并且在低含水量和高含水量2种情况下,误差幅度小于1%。重复性实验验证了模型的有效性。现场测量实验结果证实了模型的适用性。

氨热法GaN单晶生长的位错密度演变研究

氮化镓单晶具有高击穿电压、直接带隙、高饱和电子漂移速率、良好的化学稳定性等特性,在光电子器件和大功率电子器件中有广泛的应用。然而异质外延氮化镓会产生高位错密度,限制了氮化镓基器件的性能发挥。本研究以HVPE-GaN为籽晶,采用氨热法生长了氮化镓单晶,利用扫描电子显微镜(SEM),光学显微镜和湿法腐蚀研究了氨热法氮化镓单晶籽晶区至侧向生长区的位错演变。研究结果表明,侧向生长区的氮化镓单晶位错密度明显低于籽晶区,侧向生长超过25μm后,位错密度降低2个数量级。

Accurate machine learning models based on small dataset of energetic materials through spatial matrix featurization methods

A large database is desired for machine learning(ML) technology to make accurate predictions of materials physicochemical properties based on their molecular structure.When a large database is not available,the development of proper featurization method based on physicochemical nature of target proprieties can improve the predictive power of ML models with a smaller database.In this work,we show that two new featurization methods,volume occupation spatial matrix and heat contribution spatial matrix,can improve the accuracy in predicting energetic materials' crystal density(ρ_(crystal)) and solid phase enthalpy of formation(H_(f,solid)) using a database containing 451 energetic molecules.Their mean absolute errors are reduced from 0.048 g/cm~3 and 24.67 kcal/mol to 0.035 g/cm~3 and 9.66 kcal/mol,respectively.By leave-one-out-cross-validation,the newly developed ML models can be used to determine the performance of most kinds of energetic materials except cubanes.Our ML models are applied to predict ρ_(crystal) and H_(f,solid) of CHON-based molecules of the 150 million sized PubChem database,and screened out 56 candidates with competitive detonation performance and reasonable chemical structures.With further improvement in future,spatial matrices have the potential of becoming multifunctional ML simulation tools that could provide even better predictions in wider fields of materials science.

Crystal Structures of Dy_2(WO_4)_3 and GdY(WO_4)_3

Two compounds, Dy_2(WO_4)_3 and GdY(WO_4)_3, were synthesized by using thestandard solid state reaction technique. The crystal structure was determined by powder X-raydiffraction and Rietveld refinement method. It is found that both compounds have Eu_2(WO_4)_3-typemonoclinic structure, with space group C 2/c, Z = 4. The unit cell parameters of Dy_2(WO_4)_3 are a= 0.75981(1) nm, b = 1.13220(1) nm, c = 1.13254(1) nm, and beta = 109.8001(3) deg, and those ofGdY(WO_4)_3 arc a = 0.76175(1) nm, b = 1.13543(1) nm, c = 1.13496(2) nm, and beta = 109.8015(13)deg. Each W atom has four oxygen nearest neighbors, while each rare-earth atom is surrounded byeight oxygen atoms. WO_4 tetrahedra share their four vertices with REO_8 (RE = Dy, Gd, or Y)trigondodecahedra and some REO_8 trigondodecahedra share an edge with each other. The phasetransition and the magnetic properties were investigated by differential thermal analysis (DTA) anddc superconducting quantum interference device (SQUID) magnetometer.

Crystal structural refinement for NdAlSi

The compound NdAlSi was studied using X-ray powder diffraction technique and refined by the Rietveld method. The compound NdAlSi has tetragonal α-ThSiE-type structure, space group I41/amd （No. 141）, Z = 4, and the lattice parameters a = 0.41991（1） nm, c = 1.44916（3） nm. The Smith and Snyder figure of merit FN is F30= 103.1（36）. The R-factors of Rietveld refinement are Rp= 0.113 and Rwp= 0.148, respectively. The X-ray powder diffraction data is presented in this article.

Preparation of spherical cobalt carbonate powder with high tap density

Spherical cobalt carbonate with high tap density, good crystallization and uniform particle size was prepared by controlled chemical crystal method using cobalt chloride and ammonium bicarbonate as cobalt source and precipitator. The effects of pH value and reaction time on crystallization and physical properties of cobalt carbonate were studied. The results show that the key factors influencing the preparation process of spherical cobalt carbonate with high tap density and good crystallization are how to control pH value (7.25±0.05) and keep some reaction time (about 10 h). Co4O3 was prepared by sintering spherical morphology CoCO3 samples at varied temperatures. The results show that as the decomposition temperature increases, the as-obtained Co4O3 products with porous structure transform into polyhedral structure with glazed surface, and simultaneously the cobalt content and tap density increase. However, the specific surface area shows a trend of decrease.

Analytical solution of crystal diffraction intensity

Plasma density and temperature can be diagnosed by x-ray line emission measurement with crystal,and bent crystals such as von Hamos and Hall structures are proposed to improve the diffraction brightness.In this study,a straightforward solution for the focusing schemes of flat and bent crystals is provided.Simulations with XOP code are performed to validate the analytical model,and good agreements are achieved.The von Hamos or multi-cone crystal can lead to several hundred times intensity enhancements for a 200μm plasma source.This model benefits the applications of the focusing bent crystals.

Growth, Structural, Spectral and Optical Studies on Pure and L-Alanine Mixed Bisthiourea Cadmium Bromide (LABTCB) Crystals

Pure bisthiourea cadmium bromide (BTCB) and 1 mole % L-alanine mixed bisthiourea cadmium bromide (LABTCB) single crystals have been grown by slow evaporation method. The grown crystals have been characterized by single crystal XRD analysis, powder XRD analysis, FTIR analysis, UV-Vis-NIR analysis and SHG studies. XRD analysis confirms the crystalline nature of the materials. The addition of L-alanine changes the crystal structure from orthorhombic to tetragonal. The presence of various functional groups present in the pure BTCB and LABTCB crystals have been confirmed by FTIR analysis. The UV-Vis-NIR spectrum shows the transmission characteristics of the crystals. The SHG study depicts the nonlinear optical efficiency of the crystals.

The Effect of Cobalt Mixing on Pure Copper Mercury Thiocyanate Nonlinear Optical Crystal

The nonlinear optical crystals of cobalt (Co2+) mixed copper mercury thiocyanate have been grown by slow evaporation method using water and ethanol as solvents. The grown crystals have been subjected to different characterization analyses and the results were compared with pure copper mercury thiocyanate crystal (CMTC), which has been already reported. The single crystal X-ray diffraction shows that the addition of metallic impurity does not alter the basic structure of the parent crystal, but increases the cell volume markedly. The presence of functional groups has been identified using FT-IR analysis. Further the grown crystal is characterized by optical transmission analysis and thermal analysis. The thermal stability of the grown crystal is high, compared to pure CMTC crystal. The optical transparency of the grown crystal is studied by UV-Vis-NIR analysis. This study reveals that Co2+ mixed CMTC crystal has wider transparent waveband than pure CMTC crystal. The relative second harmonic generation efficiency of the Co2+ mixed CMTC crystal has been tested by Kurtz-Perry powder technique.

应对未来战争的“光学盾牌”——蓝宝石基透明装甲

本文采用自主设计开发的大尺寸导模(EFG)炉成功制备了尺寸为485 mm×985 mm×12 mm的蓝宝石单晶板材,将其切割、研磨后与玻璃、聚碳酸酯复合为透明装甲样品,其中尺寸为352 mm×341 mm×33 mm样品面密度为79.27 kg/m^(2),尺寸为351 mm×342 mm×33 mm的样品面密度为79.38 kg/m^(2)。分别采用直径为7.62 mm和12.7 mm的穿甲燃烧弹对其进行打靶测试,实验结果显示,蓝宝石基透明装甲在100 m 0°法线角射击中,具有优异的抗冲击性能。

随机声子晶体不确定性分析的直接概率积分法

由于制造工艺存在大量不确定因素,声子晶体材料属性不可避免地具有随机不确定性,使得声子晶体的物理响应呈现随机性,进而对声子晶体的减振降噪性能造成不利影响。如果采用传统的蒙特卡洛方法对随机声子晶体的物理响应进行不确定性量化,则计算代价昂贵。为此,本文基于高效的直接概率积分法对含随机材料参数的声子晶体开展不确定性量化研究。首先,在直接概率积分法框架下,对随机声子晶体能带结构的上下边界频率、带隙宽度和频率响应函数进行了不确定性量化,考察了随机参数大变异性对声子晶体带隙宽度的影响。然后,建立了声子晶体减振降噪可靠度计算公式,对考虑随机不确定性影响下的声子晶体减振降噪性能进行了定量评估。通过与蒙特卡洛方法比较,两个算例验证了直接概率积分法在随机声子晶体不确定性传播和减振降噪可靠性评估中的准确性和高效性。最后,基于直接概率积分法对局域共振型随机声子晶体进行了可靠度分析。结果表明,橡胶材料的随机性对局域共振型声子晶体减振降噪性能有较大影响。

基于Rietveld精修方法解析Sc_(2)O_(3)的原子热振动

分别在26℃、300℃和600℃下,用XRD方法对Sc_(2)O_(3)粉末晶体开展了晶体结构衍射实验。采用RIETAN-2000软件中的Rietveld精修法分析了实验结果,精修了Sc_(2)O_(3)粉末晶体在不同温度下的各晶体结构参数,确定了原子热振动各向同性温度因子B。采用Maximum Entropy Method(MEM)分析技术,得到Sc_(2)O_(3)粉末晶体的3D、2D等高电子密度分布可视化图谱。

Correlation between crystal structure and mechanical performance of Cr-implanted 300M high-strength steel using X-ray diffraction method

In order to study the influence of crystal structure change due to implantation dose on the hardness and wear performance of 300M high-strength steel,samples were surface modified by Cr implantation with dosages of 5.0 × 10^16,1.5 × 10^17 and 3.0 × 10^17 ions/cm^2.X-ray diffraction method,which was already applied in studies on the microstructure of deformed and heat-treated materials,was used to study the crystal structure of the implanted steel,and the results were corrected with the hardness and wear performance.The solid solution strengthening effect and microstructure vary with increase in implantation dose.Owing to strong solid solution hardening of Cr,small average crystallite size and high dislocation density,the hardness and wear resistance of implanted steel with dose of 5.0 × 10^16 ions/cm^2 were found to be the highest compared with other samples.Moreover,although the crystal lite size of the implanted sample with dose of 3 × 10^17 ions/cm^2 was similar to that of substrate and the dislocation density was lower than that of the substrate,its higher hardness and lower specific wear rate were due to the solid solution hardening and perhaps Cr clusters reinforcement.

A Method for Increasing X-ray Protection Capability Based on Photonic Crystal Technology

In this paper, we propose a method to improve anti-radiation capability by coating heavy metal X-ray protection glass with compound photonic crystal layers, based on the unique property of photonic crystal that light cannot be propagated within the range of band gaps. Using the plane wave expansion method,we made a theoretical study of parameters affecting the band gap structures of one-dimensional photonic crystals. Based on the findings, we chose appropriate materials and compound structure of photonic crystal so as to get high X-ray reflection coating photonic crystal layers. By this method, the reflection rate within X-ray wavelength can reach the maximum value of 100%, and the average value of over 90%. Even low-cost heavy metal X-ray protection glass of absorption coefficient value can achieve the desired effect. Thus, this method greatly decreases the anti-radiation requirements of heavy X-ray protection glass.

The determination of the crystal struoure of tetra-potassium uranyl tricarbonate by powder X-ray diffraction method

A uranyl compound, K_4UO_2(CO_3)_3 has been characterized by powder X-ray diffraction method. M. W.=606.46, monoclinic, C2/c (No. 15), a=1.0240(7), b=0.9198(4), c=1.2222(12)nm, β=95.12(4)°,V=1.1466(5)nm^3, Z=4, D_m=3.468g/cm^3, D_c=3.513g/cm~, λ(Cu Kα_1)=O.1540598nm, T=298K. The structure was solved by heavy atom method and Fourier synthesis, and refined by full- matrix least-squares method to R=0.1185 for 275 reflections. The uranium (Ⅵ) atom is in an eight-coordinate distorted hexagonal-bipyramidal environment with creasy fan shape. The linear uranyl group approaches to perpendicular to the equatorial plane in which three carbonate groups are chelated. U(Ⅵ) has two linear oxygen atoms closer to it (U-O=0.1767 (5) nm) than six other neighbours (U-O ranging from 0.2516 to 0.2568nm). The distances between carbon atoms and uncoordinated oxygen atoms are 0.122 (1) and 0.123(1) nm, which are distinctly different from those between carbon and coordinated oxygen atoms (mean 0.134(6) nm). This fact reveals the non-eq- uivalence of one oxygen atom to the other two in each carbonate. In K_4UO_2(CO_3)_3, the O-O dis- tance for the adjacent carbonate groups is 0.2794(4)nm approaching to the sum of Van der Waals radii of two oxygen atoms. The K-O distances vary between 0.2667 and 0.3131nm, and each anion is immediately surrounded by six potassium ions, only four of which can be considered to belong to the same structural formula unit, and they are symmetrically located above and below the equatorial plane.

二维正方形复式晶胞光子晶体的光子特性研究(英文)

用FDTD方法计算了二维正方形复式晶胞光子晶体的光子特性.通过光子能带结构、光子态密度的分布以及沿ГX方向透射谱的计算,发现透射谱光子带隙的位置与能带结构符合得很好.光子态密度的分布也表明存在全带隙的光子频率范围,进一步研究给出这种结构光子晶体全带隙存在的物理起源.

喷雾结晶法制备高堆积密度球形硝基胍

为了提高硝基胍(NQ)的堆积密度和流散性,以N-甲基吡咯烷酮作为NQ的溶剂,无水乙醇作为非溶剂,六水硝酸镍作为晶型控制剂,采用喷雾结晶法制备了球形硝基胍晶体。单因素法确定制备高堆积密度球形NQ的最优工艺条件为:室温,溶剂与非溶剂体积比为1∶10,晶型控制剂质量分数为0.5%,喷雾压力为0.6 MPa,超声频率为40 Hz,搅拌速度为450 r·min^(-1),喷雾完毕继续超声震荡搅拌20 min。用标准容器法、扫描电子显微镜(SEM)、差热扫描量热法(DSC)和X-射线衍射仪(XRD)对最优球形NQ进行分析。结果表明:制备的NQ呈球形,堆积密度为1.232 g·cm^(-3),较原料NQ提高0.943 g·cm^(-3),DSC测得分解温度为258.71℃,较原料NQ提高8.03℃。

阿伏加德罗常数测量与千克重新定义

当千克用固定普朗克常数h的方法定义时,X射线晶体密度法(XRCD)即被用来定义和复现千克,它采用对浓缩28Si原子计数的方法来测量阿伏加德罗常数NA,已将NA和h的测量不确定度达到2×10-8,并反过来确定硅球的质量实现对千克的量值复现。阐述了晶格常数、同位素、浓缩硅、硅球直径及表面氧化层等阿伏加德罗常数测量的关键技术的研究进展。介绍了原子计数法千克定义及其量值复现方法,该方法将为国际单位制改制之后我国质量量值复现提供参考。