BeH2材料的制备及在ICF中的应用

 简述了BeH_{2材料的制备方法、结构形式和物理化学性质，并分析了其在惯性约束聚变(ICF)中的应用。BeH2材料主要由二叔丁基铍热解法和元素化学气相沉积法制备，其纯度(质量分数)高达99%。非晶BeH2材料的结构是一种共用氢原子作为顶点的BeH4四面体网络结构。非晶BeH2材料不仅具有铍的优点，还具有聚合物的优点，作为ICF靶可以降低瑞利-泰勒不稳定性，而且掺入高Z元素后还可以降低D-T燃料的预热。非晶BeH2材料作为烧蚀层，掺入高Z元素后可以提高激光-X光的转换效率。}     

二维非正交坐标斜方格金属光子带隙结构

金属光子带隙结构在高能加速器、微波真空电子器件和太赫兹波源等方面具有重要的应用前景.基于实空间传输矩阵理论，详细研究了非正交坐标系下二维斜方格金属光子带隙结构，给出了计算横电模、横磁模完全带隙结构的一般公式，并分析了填充系数、任意斜角及金属柱横截面对带隙结构的影响.计算结果在退化为正方格情况下时，与其他方法的计算结果取得很好的一致. 关键词： 光子晶体 金属光子带隙 传输矩阵法 微波真空电子器件     

Pt(110)表面自吸附原子能量和力的改进分析型嵌入原子法分析

采用改进分析型嵌入原子法计算了Pt(110)表面自吸附原子的能量和法向力.当Pt吸附原子位于Pt(110)表面第一层原子的二重对称洞位上0.11nm时最稳定.Pt吸附原子的最佳迁移路径是由一个二重对称洞位沿密排方向迁移到最近邻的另一个二重对称洞位.在吸附原子远离表面的过程中，将依次经过排斥、过渡和吸引等三个区域.在排斥区和过渡区，由于吸附原子与表面原子间强的相互作用势，吸附原子的能量和法向力的形貌图均为(110)面原子排列的复形，与对势理论和嵌入原子法得到的结果一致.在吸引区，由于多体相互作用及晶体中原子 关键词： 金属表面 自吸附 能量 力     

GaN氢化物气相外延生长系统的设计与制作

根据GaN氢化物气相外延生长(HVPE)的原理,设计制作了双温区卧式HVPE系统．根据实际生长中出现的问题和CaN样品的测试情况,对系统进行了逐步的调试和改进．     

Anisotropic thermoelectric and superconducting properties of the bulk misfit-layered (SnSe)1.17(TaSe2) compound

We present the thermoelectric and superconducting properties of the bulk misfit-layered (SnSe)_1.17(TaSe₂) compound with the critical temperature (T_c ~ 3.8 K). From XRD and electrical resistivity, the anisotropic properties of the misfit-layered compound by the preferred orientation were observed. The zero-temperature-limit upper critical field H_c2(0) and coherence length ξ are obtained by H_c2(0) = 8.94 T and ξ = 6.1 nm. The electron-phonon coupling constant (λ_e-p = 0.735) and the specific heat jump (ΔC_e/γT_c ~ 1.4) imply that the (SnSe)_1.17(TaSe₂) compound is a weak coupled conventional s-wave superconductor. Density functional theory (DFT) calculation results show that some electronic charge transfers from the SnSe layers into the TaSe₂ layers. In addition, the thermoelectric properties of the bulk misfit-layered (SnSe)_1.17(TaSe₂) compound show significant anisotropic properties.     

Prediction of Liner Metal Temperature of an Aeroengine Combustor with Multi-Physics Scale-Resolving CFD

Computational Fluid Dynamics is a fundamental tool to simulate the flow field and the multi-physics nature of the phenomena involved in gas turbine combustors, supporting their design since the very preliminary phases. Standard steady state RANS turbulence models provide a reasonable prediction, despite some well-known limitations in reproducing the turbulent mixing in highly unsteady flows. Their affordable cost is ideal in the preliminary design steps, whereas, in the detailed phase of the design process, turbulence scale-resolving methods (such as LES or similar approaches) can be preferred to significantly improve the accuracy. Despite that, in dealing with multi-physics and multi-scale problems, as for Conjugate Heat Transfer (CHT) in presence of radiation, transient approaches are not always affordable and appropriate numerical treatments are necessary to properly account for the huge range of characteristics scales in space and time that occur when turbulence is resolved and heat conduction is simulated contextually. The present work describes an innovative methodology to perform CHT simulations accounting for multi-physics and multi-scale problems. Such methodology, named U-THERM3D, is applied for the metal temperature prediction of an annular aeroengine lean burn combustor. The theoretical formulations of the tool are described, together with its numerical implementation in the commercial CFD code ANSYS Fluent. The proposed approach is based on a time de-synchronization of the involved time dependent physics permitting to significantly speed up the calculation with respect to fully coupled strategy, preserving at the same time the effect of unsteady heat transfer on the final time averaged predicted metal temperature. The results of some preliminary assessment tests of its consistency and accuracy are reported before showing its exploitation on the real combustor. The results are compared against steady-state calculations and experimental data obtained by full annular tests at real scale conditions. The work confirms the importance of high-fidelity CFD approaches for the aerothermal prediction of liner metal temperature.     

Polarized photoluminescence spectroscopy in WS2, WSe2 atomic layers and heterostructures by cylindrical vector beams

Due to the large exciton binding energy, two-dimensional (2D) transition metal dichalcogenides (TMDCs) provide an ideal platform for studying excitonic states and related photonics and optoelectronics. Polarization states lead to distinct light-matter interactions which are of great importance for device applications. In this work, we study polarized photoluminescence spectra from intralayer exciton and indirect exciton in WS₂ and WSe₂ atomic layers, and interlayer exciton in WS₂/WSe₂ heterostructures by radially and azimuthally polarized cylindrical vector laser beams. We demonstrated the same in-plane and out-of-plane polarization behavior from the intralayer and indirect exciton. Moreover, with these two laser modes, we obtained interlayer exciton in WS₂/WSe₂ heterostructures with stronger out-of-plane polarization, due to the formation of vertical electric dipole moment.     

金属磁记忆效应的第一性原理计算与实验研究

为研究铁磁材料应力集中区域金属磁记忆信号的产生机理及其变化规律, 采用基于密度泛函理论的第一性原理平面波赝势法, 建立了磁记忆效应的磁力学模型; 计算分析了力与磁记忆自发漏磁信号的定量变化关系. 研究结果表明:力作用导致晶格畸变是磁记忆自发漏磁信号产生的根本原因; 常温下, 磁记忆信号随应力近似线性变化的规律与X70钢管水压爆破实验结果具有很好的一致性. 研究结果有助于金属磁记忆检测机理的研究. 关键词： 金属磁记忆 第一性原理 漏磁信号     

熔体初始温度对液态金属Ni凝固过程中微观结构演变影响的模拟研究

采用量子 Sutton-Chen多体势, 对熔体初始温度热历史条件对液态金属Ni快速凝固过程中微观结构演变的影响进行了分子动力学模拟研究. 采用双体分布函数g(r)曲线、键型指数法、原子团类型指数法和三维可视化等分析方法对凝固过程中微观结构的演变进行了分析. 结果表明: 熔体初始温度对凝固微结构有显著影响, 但在液态和过冷态时的影响并不明显, 只有在结晶转变温度T_c附近才开始充分显现出来. 体系在1×10¹² K/s的冷速下, 最终均形成以1421和1422键型或面心立方(12 0 0 0 12 0)与六角密集(12 0 0 0 6 6) 基本原子团为主的晶态结构. 末态时, 不同初始温度体系中的主要键型和团簇的数目有很大的变化范围, 且与熔体初始温度的高低呈非线性变化关系. 然而, 体系能量随初始温度呈线性变化关系, 初始温度越高, 末态能量越低, 其晶化程度越高. 通过三维可视化分析进一步发现, 在初始温度较高的体系中, 同类团簇结构的原子出现明显的分层聚集现象, 随着初始温度的下降, 这种分层现象将被弥散开去. 可视化分析将更有助于对凝固过程中微观结构演变进行更为深入的研究. 关键词： 液态金属Ni 熔体初始温度 微观结构 分子动力学模拟     

Improved techniques for the calculation of ab initio ion-neutral interaction potentials: application to coinage metal ions interacting with rare gas atoms

Ab initio values for the potential energy functions for ion–neutral interactions can be tested by comparison with gaseous ion transport coefficients, but only if special care is taken to compute the interaction potentials accurately over wide ranges of internuclear separation. This is illustrated here by a reanalysis of the ab initio values for the coinage metal ions interacting with rare gas atoms, precise calculations of the transport cross sections over extremely wide ranges of energy, and similarly precise calculations of the zero-field ion mobilities as functions of gas temperature and the field-dependent ion mobilities at various fixed temperatures. The calculations indicate that the mobilities for Ag⁺(¹S) moving in Ne or Ar can distinguish between the existing, very similar ab initio potentials. They also show that substantial differences exist among the mobilities of the coinage metal anions and the ground and excited states of the cations. The techniques implemented are recommended for future ab initio calculations.