Microstructural evolution of hybrid aluminum matrix composites reinforced with SiC nanoparticles and graphene/graphite prepared by powder metallurgy

The dispersion of ceramic nanoparticles is of significance to the microstructure and properties of particulate reinforced metal matrix composites.In this study,two hybrid enhancers,SiC-graphite and SiC-graphene nanosheets(GNSs),were incorporated into aluminum matrix composites using powder metallurgy.The dispersion of the reinforcements and microstructural evolution of the composites were characterized by using Scanning Electron Microscopy,X-Ray Diffraction,Transmission Electron Microscopy,and Raman spectroscopy.The results show that thin GNSs accelerated the deformation of the aluminum particles,and defects were introduced into the carbonaceous phases during the ball milling process.Al_4 C_3 needles generated during hot pressing,and were observed to bridge the aluminum grains.Compared with graphite,GNSs were more uniformly dispersed throughout the composite,which in turn restrained grain growth.As a result,a nanostructured composite(57.7 nm) was successfully produced upon the addition of SiC-GNSs.     

Embedding Co3O4 nanoparticles into graphene nanoscrolls as anode for lithium ion batteries with superior capacity and outstanding cycling stability

Co_3O_4 is a promising high-performance anode for lithium ion batteries(LIBs), but suffers from unsatisfied cyclability originating duo to low electrical conductivity and large volume expansion during charge and discharge process. Herein, we successfully constructed the Co_3O_4 nanoparticles embedded into graphene nanoscrolls(GNSs) as advanced anode for high-performance LIBs with large capacity and exceptional cyclability. The onedimensional(1 D) Co_3O_4/GNSs were synthesized via liquid nitrogen cold quenching of large-size graphene oxide nanosheets and sodium citrate(SC) modified Co_3O_4 nanoparticles, followed by freeze drying and annealing at400 °C for 2 h in nitrogen atmosphere. Benefiting from the interconnected porous network constructed by 1 D Co_3O_4/GNSs for fast electron transfer and rapid ion diffusion, and wrinkled graphene shell for significantly alleviating the huge volume expansion of Co_3O_4 during lithiation and delithiation. The resultant Co_3O_4/GNSs exhibited ultrahigh reversible capacity of 1200 mAh g~(-1) at 0.1 C, outperforming most reported Co_3O_4 anodes.Moreover, they showed high rate capability of 600 m Ah g-1 at 5 C, and outstanding cycling stability with a high capacity retention of 90% after 500 cycles. Therefore, this developed strategy could be extended as an universal and scalable approach for intergrating various metal oxide materials into GNSs for energy storage and conversion applications.     

Mechanism of intercalation and deintercalation of lithium ions in graphene nanosheets

Graphene nanosheets (GNSs) were synthesized by reducing exfoliated graphite oxides. Their structure, surface morphology and lithium storage mechanism were characterized and investigated systematically using X-ray diffraction, atomic force microscopy, scanning electron microscopy, charge-discharge tests, cyclic voltammetry and electrochemical impedance spectroscopy. It was found that the GNSs, which were obtained via chemical synthesis, were primarily less than 10 graphene layers. The GNS electrodes, which were fabricated from the reduced GNSs, exhibited an enhanced reversible lithium storage capacity and good cyclic stability when serving as anodes in lithium-ion batteries. Also, the first-cycle irreversible capacities of the system were relatively high, because of the formation of a solid electrolyte interphase film on the surface of the GNS electrode and the spontaneous stacking of GNSs during the first lithiation. The electrochemical impedance spectroscopy results suggest that the solid electrolyte interphase film on the GNS electrode during first lithiation were primarily formed at potentials between 0.95 and 0.7 V. Also, the symmetry factor of the charge transfer was measured to be 0.446.     

TiO2-x(V2O5)纳米复合薄膜的光吸收

采用溶胶 -凝胶技术 ,以Ti(C4H9O) 4 和V2 O5粉末为原材料制备了纳米结构的TiO2 -x(V2 O5) (x为V2 O5的质量分数 ,分别为 10 % ,2 0 % ,30 % ,10 0 % )复合薄膜 .采用原子力显微镜观察薄膜的表面形貌 ;使用UV VIS NIR分光光度计测量了复合薄膜在紫外 -可见光波段的透射率和反射率光谱 ,研究其光吸收特性 .实验结果表明 :复合薄膜具有纳米颗粒结构 ;随着V2 O5用量的增加 ,复合薄膜在紫外光区的吸收逐渐增加 ,(αhv) 1/ 2 与hv存在线性关系 ,光学带隙由纯TiO2 的 3.36eV减小为x =30 %时的 2 .83eV ,光学带隙与x满足Eg(x) =Eg(0 ) [Eg(1)-Eg(0 ) -b]x bx2 关系式 ;复合薄膜光吸收边缘红移起因于V2 O5复合后薄膜中定域态宽度的增加 .     

用PEM监控制备TiO_2薄膜及其光学性能的研究

使用金属钛作靶材,利用中频反应磁控溅射方法在玻璃基底上制备了TiO2薄膜.为使反应溅射的工作点能够稳定在"过渡区",使薄膜获得理想的化学配比和较高的沉积速率,使用了等离子体发射光谱监控法(PEM)对溅射过程进行控制.利用台阶仪测膜厚,用X射线衍射仪、原子力显微镜、分光光度计以及光学薄膜测试分析仪等手段对TiO2薄膜的结构以及光学性能进行表征,研究了不同工艺条件对薄膜结构和光学性能的影响.结果表明,较高的PEM工作点下制备的TiO2薄膜具有较高的折射率,使用PEM控制的中频反应磁控溅射方法可以制备出性能良好的TiO2光学薄膜.     

四方ZrO_2弹性常数、电子结构和光学性质的第一性原理计算

采用基于密度泛函理论(DFT)框架下广义梯度近似平面波超软赝势法,计算了四方ZrO2的弹性常数、电子结构和光学性质.计算得到的晶格常数和弹性常数均与实验值相符;计算结果表明四方ZrO2的晶体结构是稳定的,四方ZrO2属于间接带隙氧化物,禁带宽度为4.06 eV.经带隙校正后,计算得到四方ZrO2在(100)和(001)方向上的光学线性响应函数随光子能量的变化关系,包括复介电函数、复折射率、反射光谱、吸收光谱、损失函数和光电导谱;计算得到其静态介电常数在(100)和(001)方向上分别为4.83和4.30;折射率分别为2.20和2.07;计算结果表明了四方ZrO2在(100)和(001)方向上具有光学各向异性,这为四方ZrO2的应用提供了理论依据.     

Pt掺杂锐钛矿型TiO2电子结构和光学性质第一性原理研究

为了研究Pt掺杂对锐钛矿型TiO2电子结构和光学性质的影响,本文采用基于密度泛函理论的平面波超软赝势方法,对未掺杂和Pt掺杂锐钛矿型TiO2的电子结构和光学性质做第一性原理计算。得到了掺杂前后的品格结构常数、结合能电子态密度分布、能带结构、介电函数虚部、光吸收系数等性质,定性地分析了掺杂前后能带结构和光学性质的变化。研究结果表明,Pt掺杂锐钛矿型TiO2带隙中能产生新的能带,而且能带位置明显下移,掺杂后不但能使TiO2的吸收带产生红移,而且在可见光区具有较大的吸收系数,表现出较高的光催化活性,理论与实验基本吻合。     

Si掺杂金红石TiO2光学特性的第一性原理研究

TiO2是一种重要的n型金属氧化物半导体功能材料。近年来的实验与理论研究表明,运用杂质掺入来减小TiO2禁带宽度是提高其活性的一种有效办法。本文运用基于局域密度泛函和赝势的第一性原理方法,从理论上研究了Si掺杂金红石相TiO2的电子结构和光学特性。通过能带结构、态密度及电荷布居的分析发现,Si原子的引入使Si-Ti的键长发生明显的变化,近邻氧原子有靠近硅原子的趋势而近邻钛原子有远离硅原子的趋势。半导体禁带宽度没有明显变化,但是禁带中产生了一个杂质能级,该杂质能级主要是由Si的3p电子和Ti的3d电子杂化引起的。因此,Si掺杂能使材料的宏观特性表现为电子激发能量减小,材料活性增强,响应可见光范围达到480nm左右。     

Ni(mpz)_4X_2(X=C1、Br、Ⅰ)型化合物中Ni~(2+)离子的光磁性质的理论研究

本文利用d2,8-D4h完全强场能量矩阵的特征值、特征矢及相应的全组态混合EPR理论，对Ni（mpz）4X2（X=C1、Br、Ⅰ）型化合物中Ni2+离子的吸收光谱、零场分裂、顺磁g因子及颁磁磁化率、磁化强度等进行了统一的计算，理论结果与实验一致，从而对Ni（mpz）4X2（X=C1、Br、Ⅰ）的光、磁性质作出了完整的、合理的解释。     

Ce掺杂锐钛矿型TiO_2密度的泛函理论应用

采用基于密度泛函理论(DFT)框架下的第一性原理平面波赝势(PWPP)方法,模拟计算了纯的TiO2和Ce掺杂锐钛矿TiO2的能带结构、态密度及光学性质,分析了Ce掺杂对锐钛矿TiO2的晶体结构、能隙、态密度和光吸收系数的影响.结果表明:Ce掺杂锐钛矿TiO2晶体后,Ce的4 f轨道进入导带使导带底向低能端移动,禁带宽度变小,吸收带红移,可见光区具有较大的光吸收系数,从而有助于提高TiO2的光催化活性,理论与实验基本吻合.     

溶胶-凝胶法制备TiO_2薄膜及其光学特性

采用溶胶 -凝胶方法在二氧化硅玻璃基片上制备了TiO2 薄膜 ,通过测量薄膜在紫外 -可见光波段的透射率和反射率光谱 ,对其光学特性和吸收边缘进行了研究 .实验结果表明 ,吸收边缘大约在 35 0nm附近 ,并且随热处理温度的升高 ,吸收边缘向长波方向移动 ,锐钛矿相的禁带宽度比金红石相的禁带宽度高 0 .15eV     

基于扩展的双曲同余码/素数码的二维光正交码

构造了一种扩展的双曲同余码(EHC)，用该码作为时间扩频伪随机序列和以素数码(PC)作为波长跳频伪随机序列，形成了一种新的二维光正交码EHC／PC．与EQC／PC相比，两者的码字数相同，互相关性能相当，但前者扩频系数和码重较小，可以提高用户的数据速率并降低对光编／解码器的要求．模拟计算表明，当同时使用的用户数较少时，EQC／PC的误码率比EHC／PC略低；当同时使用的用户数中等或较多时，两者的误码率性能相当．因此，EHC／PC比EQC／PC更适合于同时使用的用户数中等或较多的光码分多址(OCDMA)系统．     

椭偏法研究ZrO2薄膜的宽光谱特性

摘要：为了获得ZrO2薄膜的光学常数,采用了德国SENTECH生产的SE850宽光谱反射式光谱型椭偏仪,测量和分析了用光控自动真空镀膜机沉积在K9玻璃基底上的两个单层ZrO2薄膜样品,得到了ZrO2薄膜在300nm?2500nm宽谱上的光学常数曲线和薄膜厚度。结果表明：样品1采用Cauchy模型和Tauc-Lorentz模型得到的厚度和光学常数结果一致;对样品2把单层ZrO2薄膜分成三层得到的均方差（MSE）比没有分层的均方差少0.381,分层得到的ZrO2薄膜的厚度的测量值与TFCalc软件的计算值非常接近,同时得到薄膜的折射率曲线。该研究结果对应用ZrO2薄膜多层膜膜系设计和制备有参考价值。     

Detecting MoS2 and MoSe2 with optical contrast simulation

Optical imaging is a promising method to identify and locate 2D materials efficiently and non-invasively. By putting a 2D material on a substrate, the nanolayer will add to an optical path and create a contrast to the case when the nanolayer is absent. This optical contrast imaging can be used to identify the 2D material and its number of layers. To make the optical imaging process in the laboratories an effective tool, Fresnel Law as a model was used to simulate the optical imaging results of 2D materials(graphene, Mo S2 and MoSe_2) on top of different thickness of SiO_2 and Si wafer in the present investigation. The results provide the details of the optimal conditions(optimal light wavelength and optimal SiO_2 thickness) to identify and locate single to few 2D nanolayers, which can be used directly in laboratories. The optical contrasts of 1–5 layers of molybdenum disulfide(MoS_2) and molybdenum diselenide(MoSe_2) were simulated. To the best of our knowledge, it is the first time that the optical contrast results of MoSe_2 have been reported. In particular, this work highlights the sensitivity of the model on the accuracy of the refractive indices used. It is demonstrated that through computational modeling that optical contrast can allow effective determination of number of layers in few layer 2D materials.     

溶胶凝胶法制备SnO2掺杂透明导电膜及性能测试

在醇溶剂中,以SnCl4和Si(OEt)4为原料,用溶胶凝胶浸渍法分别制备掺杂锑、氟和锌离子的SnCl2透明导电薄膜,并对其性能进行了测试。结果表明,该方法制得的透明导电薄膜的光电指标性能良好,并且具有工艺简单,生产成本低,适合对大面积和异形基板涂膜的优点。     

(Fe,N)双掺杂MgF2电子结构和光学性质的第一性原理研究

采用基于密度泛函理论(DFT)平面波超软赝势方法并选择GGA+ PBE相关泛函理论,计算并对比了纯MgF2晶体、Fe掺杂MgF2晶体、N掺杂MgFz晶体和(Fe,N)不同位置双掺杂MgF2晶体的晶体结构、电子结构以及吸收光谱.研究了不同替位掺杂方式对MgF2光催化活性的影响,并在此基础上给出了掺杂后离子之间的协同作用机理.结果表明:Fe和N近邻双掺杂在可见光范围内的光吸收效率较非近邻更强,为(Fe,N)双掺杂调制的较佳方式.     

(Th, Pa)O2和(U, Pa)O2的结构与性质的密度泛函研究

本文基于密度泛函理论的第一性原理,采用广义梯度近似的PBEsol+U方法计算了ThO2﹑PaO2﹑UO2﹑(Th, Pa)O2和(U, Pa)O2的结构、力学、电子和光学性质. 结构优化的结果表明PBEsol+U方法能对锕系氧化物ThO2﹑PaO2和UO2提供较好的晶格参数和力学参量. 计算ThO2﹑PaO2和UO2的晶格参数和带隙与实验值和相关理论值做了比较,且与实验值吻合较好. 同时,(Th, Pa)O2和(U, Pa)O2的晶格参数处于ThO2与UO2之间,同时预测(Th, Pa)O2和(U, Pa)O2的带隙也处于ThO2与UO2的带隙值之间. 电子性质计算表明PaO2和UO2是Mott绝缘体,而ThO2是电荷转移绝缘体,这些是和实验和理论结论是一致的. 而(Th, Pa)O2和(U, Pa)O2在费米能级附近的电子态有显著的自旋极化效应,且导带分别主要是Pa-5f和U-5f电子态占据. 最后,对比分析了这些体系的光学介电函数的实部和虚部以及光学参数.     

板钛矿相TiO2电子结构和光学性质的第一性原理研究

采用基于密度泛函理论(DFT)框架下广义梯度近似平面波超软赝势法,计算了板钛矿相TiO2的电子结构、态密度、电荷密度和光学性质。计算结果表明板钛矿相TiO2为直接带隙氧化物,禁带宽度为2.36 eV;计算并分析了板钛矿相TiO2的复介电常数、复折射率、光电导谱、吸收系数、反射率和损失函数,计算得到其静态介电常数为(100)、(010)和(001),方向分别为4.12、3.37和3.45,折射率分别为2.03、1.83和1.89;通过对比发现,由于板钛矿相TiO2晶体结构的对称性,在(100)、(010)和(001)方向上具有明显的光学各向异性,为板钛矿相TiO2的应用提供了理论参考数据。     

BaTaO2N局域电子结构及光学性质的第一原理计算

采用基于密度泛函理论的第一原理方法计算了BaTa02N的局域能带结构、态密度和光学性质．能带结构结果表明,BaTa02N属于直接带隙半导体,其能带宽度Eg=0．62eV;价带主要由O2p,N2p和Ta5d态电子构成,且N2p态位于价带顶;导带主要由Ta5d态电子构成．基于能带结构和态密度分析了BaTaO：N的介电函数以及折射率、光电导率、吸收谱和能量损失函数等光学性质．静态介电常数（0）=6．13,折射率no=2．48,在紫外区有较大的吸收系数．     

六方HfB_2弹性性质、电子结构和光学性质的第一性原理计算

采用基于密度泛函理论(DFT)框架下广义梯度近似平面波超软赝势法,计算了六方HfB2的几何结构、弹性性质、电子结构和光学性质.计算得到的晶格常数和弹性常数均与实验值相符,并说明了六方HfB2的晶体结构是稳定的;通过Reuss-Voigt-Hill模型计算得到了六方HfB2的体积、剪切、杨氏模量及泊松比,同时获得了六方HfB2的德拜温度,计算结果都与实验值相一致;六方HfB2的电子结构表明其具有金属性和共价性;计算得到六方HfB2在(100)和(001)方向上的光学线性响应函数随光子能量的变化关系,包括复介电函数、复折射率、反射光谱、吸收光谱、损失函数和复光电导谱,计算得到其静态介电常数在(100)和(001)方向上分别为47.92和27.77,折射率分别为6.93和5.27,计算结果表明了六方HfB2在(100)和(001)方向上具有光学各向异性,这为六方HfB2的应用提供了理论参考数据.