第一性原理研究Mg2 Si同质异相体的结构、电子结构和弹性性质

在第一性原理框架下,采用赝势平面波方法研究了三种Mg₂Si同质异相体的晶胞结构、电子结构和弹性性质随压强的变化关系.研究发现,反萤石结构Mg₂Si、反氯铅矿结构Mg₂Si和Ni₂In型Mg₂Si分别在压强为0-7 GPa,7.5-20.2 GPa和21.9-40 GPa范围内能够保持结构稳定.计算获得了不同压强下Mg₂Si的弹性常数、体模量、剪切模量、杨氏模量、泊松比和各向异 关键词： 态密度 电子结构 弹性常数 第一性原理     

平面行星夹具的物理气相沉积均匀性计算

建立了平面行星夹具薄膜淀积无量纲模型,通过对蒸发源位置L/H、行星主轴与副轴距离P/H、夹角倾角A以及蒸发源蒸汽发射特性N等因素的分析,得到了典型径向理论均匀的优化几何配置.并从优化几何配置的膜料效率、角向均匀性和膜厚分布对蒸发源蒸汽发射特性变化的敏感性方面评价优化结果,得到了最优化设计区域.结果表明,优化配置的L/H+P/H小,则角分布差异小;L/H+P/H和A小,则膜料效率高L<P,A=-15°时,优化配置对N变化最不敏感L>P时,由N变化引起的典型径向分布变化小于0.5%.     

Mg-Sn-Si合金中Mg2(Si,Sn)复合相的结构与性能研究

研究了铸态Mg-Sn-Si合金中Mg₂(Si,Sn)复合相的结构、 特性以及该相对Mg-Sn-Si合金变质作用的影响. 结果表明: Sn原子能取代Mg₂Si中的部分Si生成Mg₂(Si,Sn)复合相, 该三元相与Mg₂Si, Mg₂Sn相的结构相同, 属于面心立方结构, Mg₂(Si,Sn)相的元素含量并不固定, 在Si富集区形成的Mg₂(Si,Sn)相中, Si元素含量高, 在Si贫乏区形成的Mg₂(Si,Sn)相中, Si元素含量低. Si含量较多的Mg₂(Si,Sn)相性能与Mg₂Si相接近, Sn含量较多的Mg₂(Si,Sn)相性能与Mg₂Sn相接近, 实验中发现Mg₂(Si,Sn)复合相的纳米硬度、 弹性模量与维氏硬度等物理性能介于Mg₂Si与Mg₂Sn之间, Mg₂(Si,Sn)相对汉字状Mg₂Si相的变质处理起到桥梁作用. 关键词： Mg-Sn-Si合金 2Si')" href="#">Mg₂Si 2Sn')" href="#">Mg₂Sn 2(Si,Sn)复合相')" href="#">Mg₂(Si,Sn)复合相     

格子Boltzmann方法分析加热尺寸和瑞利数对可变形开口腔内自然对流的影响

采用格子Boltzmann方法对可变形腔体内自然对流问题进行数值研究，给出平均努赛尔数的经验关系式.腔体左壁加热长度分为左壁面的整个区域（H）和左壁面的中间区域（0.5H）两种情况，右壁向外界环境开放，上下边界绝热且可以上下移动，以此调节右出口尺寸.主要研究瑞利数（10⁴ ≤ Ra ≤ 10⁶），右出口尺寸（1.0H ≤ L ≤ 2.0H），左壁加热尺寸（L_h=0.5H或L_h=H）对腔体内等温线、流线、局部努塞尔数和平均努赛尔数的影响.结果表明：腔体内换热随着瑞利数的增大越来越强烈，表现为椭圆形准静止区域更加靠近上绝热壁，且热分层厚度逐渐变小，平均努赛尔数增加.而右出口尺寸的增加，对于两种加热尺寸下腔内的换热效果有不同程度影响，其中与加热尺寸为左壁面的全部区域L_h=H相比，加热尺寸为左壁面的中间情况L_h=0.5H时，右侧开口尺寸的增加对换热效果的影响不显著.此外，左壁加热尺寸为0.5H时显示出比加热尺寸为H时更高的平均传热效率.最后，针对不同的加热尺寸，提出加热面平均努赛尔数与Ra数及右壁面开口尺寸L^*之间函数关系的经验预测，拟合效果满足工程实践与设计需要.     

不同浓度下V掺杂Mg2Si的第一性原理研究

本文用基于密度泛函理论的超软赝势平面波方法,分别计算了四种V掺杂模型Mg_2-xV_xSi(x=0,0.25,0.5,0.75)的电子结构和光学性质,并对其能带图、态密度图和光学性质进行了分析.结果表明,V掺杂之后会使Mg₂Si由其原本的半导体性变为半金属性,在费米能级处出现了杂质能级,态密度图也显示V元素的3d轨道的贡献在费米能级附近占据主导地位,Mg₂Si的光学性质随着V元素的掺入也发生了改变.该文为Mg₂Si材料在电子器件和光学器件方面的应用提供了理论依据.     

Mg2Si的电子结构和热电输运性质的理论研究

利用全势线性缀加平面波法,对Mg₂Si的几何结构和电子结构进行了计算,得到了稳定的晶格参数以及能带和电子态密度.能带结构表明,Mg₂Si为间接带隙半导体,禁带宽度为020 eV.在此基础上利用玻尔兹曼输运理论和刚性带近似计算了材料的电导率、Seebeck系数和功率因子.结果表明,在温度为700 K时p型和n型掺杂的Mg₂Si功率因子达到最大时的最佳载流子浓度分别为7749×10¹⁹ cm^-3和 关键词： 2Si')" href="#">Mg₂Si 全势线性缀加平面波法 热电输运性质     

铁磁性材料Fe_3Si的微结构及消光规律研究

基于第一性原理的密度泛函理论,对Fe_3Si的微结构及其铁磁性能进行研究,结果表明:Fe_3Si为面心立方有序DO3(cF16)结构,Fe_3Si具有典型金属能带特征,穿过Fermi能级的能带最主要是Fe的3d态电子的贡献,其次是来自Si的3p态电子的贡献.但结合键是金属键和共价键所组成的混合键,Fe_3Si的铁磁性主要来自Fe的3d态电子的自旋.基于X射线散射理论,结合Fe_3Si微结构研究Fe_3Si的消光规律:当衍射面指数nh、nk、nl奇偶混合时,衍射峰消失,系统出现消光.当衍射面指数nh、nk、nl全为奇数或偶数时,产生衍射.根据Fe_3Si晶体布拉格衍射限制条件H~2+K~2+L~2≤53,其最高的衍射指数为640.对进一步研究DO_3结构的晶体具有现实指导意义.     

Mg2Si化合物在静水压下的电子输运性能研究

本文基于第一性原理采用全电势线性缀加平面波方法和波尔兹曼理论运算了在静水压下Mg₂Si的电子和热电性能. 研究发现, 对于n型载流子控制Mg₂Si输运性质, 应变达到0.02时, 室温情况下, 热电性能参数得到了明显提高, 其塞贝克系数增幅为26%, 功率因数增幅47%; 高温时, 功率因数增幅45%. 而对于主要载流子为空穴时, 其热电系数最值出现在应变为0.01时. 但其数值与未施加静水压的结构相比提高不多, 表明对于p型Mg₂Si半导体应变对其输运性能的影响不大. 并且结合电子能带结构图解释这些现象.     

非中心对称超导体Mg10±δIr19B16?δ的超导电性研究

Mg_10±δIr₁₉B_16δ是具有非中心对称性的超导材料. 通过对两种组分的样品Mg_9.3Ir₁₉B_16.7和Mg₁₁Ir₁₉B₁₅的比热测量, 得到了这类超导体的超导态和正常态的特征参数：包括转变温度T_C, 正常态态密度N(E_F), 德拜温度Θ_D, 上临界场H_C2等. 并由此求出Ginzburg-London相干长度ξ_GL, 穿透深度λ_GL, 下临界场H_C1和热力学临界场H_C. 这些参数因化学组分不同而变化. 高的N(E_F)和Θ_D对应高的T_C, 因此也具有较高的H_C2. 另外比热跃变ΔC/γ_nT_C=1.66 和电声子耦合常数λ=0.58不随化学组分变化, 表明此超导体是中等强度耦合的第二类超导体. 关键词： 非中心对称超导体 比热     

Crystal structure of di-(L-serine) phosphate monohydrate [C3O3NH7]2H3PO4H2O

The crystal structure of di-(L-serine) phosphate monohydrate [C₃O₃NH₇]₂H₃PO₄H₂O is determined by single-crystal x-ray diffraction. The intensities of x-ray reflections are measured at temperatures of 295 and 203 K. The crystal structure is refined using two sets of intensities. It is established that, in the structure, symmetrically nonequivalent molecules of L-serine occur in two forms, namely, the monoprotonated positively charged molecule CH₂(OH)CH(NH₃)⁺COOH and the zwitterion CH₂(OH)CH(NH₃)⁺COO^?, which are linked with each other and with the H₂PO ^?₄ ion through a hydrogen-bond system involving water molecules.

     

Contribution ofd-like states to magnesium,aluminium and phosphorusL-emission bands of MgO,Al2O3 and AlPO4

We have measured the MgL-, AlL- and PL-emission bands of MgO, -Al₂O₃ and AlPO₄, respectively. For MgO and Al₂O₃ the electronic structure and the X-ray emission bands have been calculated. In spite of different crystal structure and chemical composition of these compounds the cationL-emission bands are very similar. We have found that for the interpretation of theL-emission bands of these compounds the cation 3d-like electrons are crucial.     

Influence of crystal structure,ligand environment and morphology on Co L‐edge XAS spectral characteristics in cobalt compounds

The electronic structure of a material plays an important role in its functionality for different applications which can be probed using synchrotron‐based spectroscopy techniques. Here, various cobalt‐based compounds, differing in crystal structure, ligands surrounding the central metal ion and morphology, have been studied by soft X‐ray absorption spectroscopy (XAS) at the Co L‐edge in order to measure the effect of these parameters on the electronic structure. A careful qualitative analysis of the spectral branching ratio and relative intensities of the L₃ and L₂ peaks provide useful insight into the electronic properties of compounds such as CoO/Co(OH)₂, CoCl₂.6H₂O/CoF₂.4H₂O, CoCl₂/CoF₂, Co₃O₄ (bulk/nano/micro). For further detailed analysis of the XAS spectra, quantitative analysis has been performed by fitting the spectral profile with simulated spectra for a number of cobalt compounds using crystal field atomic multiplet calculations.     

X-ray spectroscopic investigation of the electronic structure of α-quartz and stishovite (SiO2)

The silicon K and L_2,3 X-ray emission bands of stishovite (tetragonal SiO₂, 6:4 co-ordination) are reported and discussed along with the corresponding emission bands of α-quartz (hexagonal SiO₂, 4:2 co-ordination). While the shapes of the Si K-emission bands of stishovite and α-quartz differ considerably, those of the Si L_2,3-emission bands are similar. The measured spectra are compared with theoretical band structure calculations, and good overall agreement is found.     

Electronic structure of FeSi<Subscript>2</Subscript>

The electronic structure of volume and film iron disilicides with crystal structure of the type of α leboit and fluorite was calculated using the linearized augmented plane-wave formalism. Joint and local partial densities of electronic states, x-ray emission spectra in different series of all inequivalent atoms of these phases, and photoelectron spectra for different excitation energies were obtained. γ-FeSi₂ was found to be, unlike α-FeSi₂, an unstable phase in both the volume and film realizations. X-ray L _2,3 emission spectra of silicon in the iron group disilicides NiSi₂, CoSi₂, and FeSi₂ were compared. NiSi₂, CoSi₂, and α-FeSi₂ exhibit transformation of the maximum in the near-Fermi region of the Si L _2,3 spectra as one crosses over from a bulk to a film sample. This transformation is closely connected with phase stability and may serve as a criterion of thermodynamic stability of the iron-group transition-metal disilicides.     

多量子位Heisenberg XX链中的杂质纠缠

通过分析系统的杂质位与其余部分间的纠缠N1-A以及单个正常位与其余部分间的纠缠NL-A研究了匀强磁场作用下含杂质Heisenberg XX链的纠缠特性.研究表明三量子位时纠缠存在的临界温度依赖于杂质参数J1和匀强磁场B.研究发现,当量子位L为奇数时,纠缠N1-A随量子位的增加而增大,而L为偶数时则相反,并且量子位L为偶数时的纠缠大于量子位L为奇数时的纠缠;对NL-A,量子位L为奇数时,纠缠随杂质参数J1的变化与L=3类似,而L为偶数时纠缠随杂质参数|J1|的增加而增加.     

多量子位Heisenberg XX链中的杂质纠缠

通过分析系统的杂质位与其余部分间的纠缠N_1-A以及单个正常位与其余部分间的纠缠N_L-A研究了匀强磁场作用下含杂质Heisenberg XX链的纠缠特性.研究表明三量子位时纠缠存在的临界温度依赖于杂质参数J₁和匀强磁场B.研究发现,当量子位L为奇数时,纠缠N_1-A随量子位的增加而增大,而L为偶数时则相反,并且量子位L为偶数时的纠缠大于量子位L为奇数时的纠缠;对N_L-A, 量子位L为奇数时,纠缠随杂质参数J₁的变化与L=3类似,而L为偶数时纠缠随杂质参数|J₁|的增加而增加.     

Tunable optical limiting of gold nanorod thin films

Permalloy (Py) films were deposited on Si(111) or Corning 0211 glass substrates. There were two deposition temperatures: T _s=room temperature (RT) and T _s=270°C. The film thickness (t _f) ranges from 10 to 130 nm. The crystal structure properties of the films were studied by X-ray diffraction and transmission electron microscopy. Mechanical properties (including Young’s modulus E _f and hardness H _f) of each film were measured by the nanoindentation (NI) technique. E _f of the Py/Si(111) films was checked again by the laser induced surface acoustic wave (LA-SAW) technique. It was found that the NI technique is best suited for the measurements of E _f and H _f, but only when the sample belongs to the (soft film)/(soft substrate) system, such as the Py/glass film. For the (soft film)/(hard substrate) system, such as the Py/Si(111) film, the NI technique often provides higher values of E _f and H _f than expected. The anomalous phenomenon, associated with the NI technique may be related to the anisotropic crystal structures in the Py films on different kinds of substrates. From this study, we conclude that [E _f of Py/Si(111)]>[E _f of Py/glass] and [H _f of Py/Si(111)]>[H _f of Py/glass]. The good mechanical properties of the Py/Si(111) film make it a better candidate for recording head applications.     

On the Spectral Theory of Operator Pencils in a Hilbert Space

Abstract

Consider the operator pencil L _λ = A ? λB ? λ ² C, where A, B, and C are linear, in general unbounded and nonsymmetric, operators densely defined in a Hilbert space H. Sufficient conditions for the existence of the eigenvalues of L _λ are investigated in the case when A, B and C are K-positive and K-symmetric operators in H, and a method to bracket the eigenvalues of L _λ is developed by using a variational characterization of the problem (i) L _λ u = 0. The method generates a sequence of lower and upper bounds converging to the eigenvalues of L _λ and can be considered an extension of the Temple-Lehman method to quadratic eigenvalue problems (i).     

X-ray spherical wave scattering patterns of the epitaxial Si/GeSi/Si (001) heterosystem

The interference effects of x-ray diffraction topography in the Si/GeSi/Si (001) heterosystem have been investigated. This heterosystem is a film interferometer in which the GeSi solid solution layer of variable thickness serves as a separating gap. A topograph obtained for a 004 reflection (CuK _α radiation) using a spherically bent monochromator demonstrates both maxima of the pendulum solution observed for the case of a thin crystal (1) and interference fringes due to the variable thickness of the separation layer (2). The correlation of effects (1) and (2) with the successive extinction effect of interference maxima on the slope of the diffraction reflection curve is shown by the calculated topographs obtained for the different ranges of the angle of radiation incidence θ (200 and 1400″). The possibility of precisely determining the thickness of the crystal separation layer of an interferometer based on the indicated effect is demonstrated.