第一性原理研究硫化镉高压相变及其电子结构与弹性性质

采用第一性原理研究了CdS的六方纤锌矿(WZ), 立方闪锌矿(ZB) 和岩盐矿(RS)相在高压条件下的相稳定性、 相变点、电子结构以及弹性性能.WZ相与RS 相可以在相应的压强范围内稳定存在, 而ZB相不能稳定存在.压强大于2.18 GPa时, WZ相向RS相发生金属化相变.WZ相中S原子电负性大于Cd, 且电负性差值小于1.7, CdS的WZ相为共价晶体.高压作用下, S原子半径被强烈压缩, 有效核电荷增加, 对层外电子吸引能力提高, 电负性急剧增大, 导致S与Cd的电负性差值大于1.7, CdS的RS相以离子晶体存在. WZ相的C₄₄随压强增加呈下降趋势, 导致WZ相力学不稳定, 并向RS相转变.当压强大于2.18 GPa时, RS相C₁₁, C₁₂随压强增加而增大, 并且C₄₄保持稳定, 说明RS相具有良好的高压稳定性与力学性能. 关键词： 第一性原理 相变 电子结构 弹性性质     

枪晶石变温拉曼光谱及其固液相微结构研究

枪晶石在传统冶金连铸保护渣中起着十分重要的作用。采用紫外激光光源和电荷耦合器件(CCD)探测器,测定了枪晶石晶体和高温拉曼光谱(温度范围:298~1 723 K),观察了其在变温状态(升温和降温过程)下的特征谱变化。谱图结果显示,枪晶石熔态微结构单元与固态的相比更为多元化,表明熔体状态下多种团簇结构共存。同时,利用枪晶石晶胞结构模型,通过Dmol3密度泛函(DFT)理论计算了其分子振动频率,将其与实验值相结合,确定了特征谱峰的归属,为进一步采用拉曼光谱法原位研究保护渣中枪晶石的结构变化与行为特征提供了重要依据。     

Buckling-driven morphological transformation of droplets of a mixed colloidal suspension during evaporation-induced self-assembly by spray drying

Morphological transformation during evaporation-induced self-assembly of a mixed colloidal suspension in micrometric droplets has been investigated. It has been demonstrated that a buckling-driven shape transition of drying droplets of mixed colloidal suspension takes place during evaporation-induced self-assembly. Further, it is also shown that the distortion modulations get significantly amplified with enhancement in volume fraction of anisotropic soft colloidal component of the mixed colloids. It has been argued that the reduction in elastic modulus of formed shell, at the boundary of a drying droplet, and the anisotropic nature of one of the colloidal components facilitate the deformation process. Hierarchical structures of these assembled colloidal grains have been probed using electron microscopy and scattering techniques.     

Coordinates problem of Hawking radiation derivation in a Kerr–Newman black hole using Hamilton–Jacobi equation

Hawking radiation from a Kerr–Newman black hole is investigated using Hamilton–Jacobi method more deeply. A direct computation will lead to a wrong result via Hamilton–Jacobi method. However, when the well-behaved Painleve coordinate system and Eddington coordinate system are considered, we can get the correct result. The reason of the discrepancy between naive coordinate and well-behaved coordinates is also discussed.     

Absorption coefficient measurement of high-resistivity germanium at 2.52 THz by Brewster’s angle method

Brewster’s angle method was adopted to measure the absorption coefficient of a set of high-resistivity germanium samples at 2.52 THz in this paper. Numerical simulations were firstly carried out to evaluate the errors during measurement. The experimental setup was improved, and measurement was carried out based on a CW THz laser at 2.52 THz.     

Using broadband absorption spectroscopy to measure concentration of sulfur dioxide

A linear relationship between concentration of sulfur dioxide (SO₂) and optical parameter (OP) is established using the Beer–Lambert law. The SO₂ measuring system is set up to measure the concentration of sulfur dioxide in the wavelength range 275–315 nm. Experimental results indicate that the detection limit of the sulfur dioxide measuring system is below 0.2 ppm per meter of path length, and the measurement precision is better than ±1%. The proposed SO₂ measuring method features limited interference from other gases and dust, and high stability and short response time.     

Synergistic effect of silver seeds and organic modifiers on the morphology evolution mechanism of silver nanoparticles

Triangular, truncated triangular, quadrangular, hexagonal, and net-structured silver nanoplates as well as decahedral silver nanoparticles were manipulatively prepared starting from silver nitrate and silver seeds in the presence of poly(ethylene glycol) (PEG), poly(N-vinyl pyrrolidone) (PVP), and Tween 80 at room temperature, respectively. UV-vis spectroscopy, XRD, HRTEM, SAED, and FTIR were used to illustrate the crystal growth process and to characterize the resultant silver nanoparticles. It was found that the silver seeds and organic modifiers synergistically affected the morphology evolution of the silver nanoparticles. The co-presence of silver seeds and PEG was beneficial to the formation of triangular and truncated triangular silver nanoplates; the silver seeds and PVP favored the formation of polygonal silver nanoplates; the silver seeds and Tween 80 preferred to the formation of net-structured silver plates. The morphology evolution of the resultant silver nanoparticles was correlated with the crystallinity of the silver seeds and the adsorption ability of the organic modifiers on the crystal surfaces.     

An asymmetric full velocity difference car-following model

This paper presents a car-following model that considers the asymmetric characteristic of the velocity differences of the vehicles in a traffic stream. The problems of the prevalent general force (GF) model and the full velocity difference (FVD) model were solved. Furthermore, the optimal velocity (OV) model, the GF model, and the FVD model are proved to be the special cases of the proposed asymmetric full velocity difference (AFVD) model. The mathematical model is presented, followed by simulation analysis which demonstrates the properties of the AFVD model.     

The effect of 3-aminopropyltrimethoxysilane on the formation of NiFe2O4/SiO2 nanocomposites

NiFe₂O₄/SiO₂ nanocomposites were prepared using a sol–gel method with the addition of 3-aminopropyltrimethoxysilane (APS). Different phases and morphologies of NiFe₂O₄/SiO₂ nanocomposites were obtained when different amounts of APS were used. The structural properties of the products were examined by X-ray diffraction (XRD) and transmission electron microscopy (TEM). Sheet-like morphology was observed at higher molar ratio of APS to NiFe₂O₄, while spherical NiFe₂O₄/SiO₂ nanoparticles separated from each other were formed at lower molar ratio of APS to NiFe₂O₄. The magnetic properties of the nanocomposites were also investigated, indicating that the interparticle interactions exhibit strong dependence on the molar ratio of APS to NiFe₂O₄.     

Structural and optical properties of ZnO thin films on (111) CaF2 substrates grown by magnetron sputtering

ZnO thin films were grown on (111) CaF₂ substrates by magnetron sputtering at room temperature. Structural and optical properties of the ZnO thin films were studied. XRD analysis showed that the ZnO thin films had the (002) preferential orientation. The transmittance of ZnO thin films was over 80% in the visible range. The optical band gap of the ZnO thin films was 3.26 eV. The optical constants (n,k)$(n,k)$ of the ZnO thin films in the wavelength range 300–1000 nm were obtained by infrared spectroscopic ellipsometry measurement. PL spectra of ZnO thin films showed strong UV near-band-edge emission peak at 376.5 nm and weak visible red emission at 643.49 nm using He–Cd laser as the light source, using a synchrotron radiation light source PL spectra showed three emission peak at 320 nm, 410 nm and 542 nm respectively.