Relativistic gradient expansion of the kinetic energy density

A systematic derivation of a relativistic inhomogeneity correction to the kinetic energy is given on the basis of the gradient expansion technique and the Foldy-Wouthuysen representation.     

Analysis of free energy functional density expansion theories

Density expansion theories are often used, within the density functional formalism, to approximate the Helmholtz free-energy functional of simple classical fluids. An overview of the theoretical framework of density expansion theories is presented. Several density functional theories that employ truncated density expansions are then analysed with attention focused on their thermodynamic properties. It is found that, of these theories, only the commonly used mean-field theory satisfies the Gibbs adsorption equation; the inconsistencies within the other theories arise from truncation of the density expansion without appropriate modification of the expansion coefficients. Other repercussions of truncating the density expansion are discussed.     

Validity of the semiclassical kinetic energy density functional for deformed nuclear shapes

We investigate the semiclassical kinetic energy density functionalτ[ρ] for deformed nuclear shapes. Using Strutinsky-averaged quantities as reference, we demonstrate that the functionalτ[ρ] is able to reproduce the averaged kinetic energies very accurately, even at very large deformations.     

Decaying turbulence in the presence of a shearless uniform kinetic energy gradient

The decay of turbulent kinetic energy in nearly isotropic grid turbulence has been studied extensively as a fundamental point of reference for turbulence theories and numerical simulations. Most studies have focused on nearly homogeneous turbulence characterised by power-law decay. Other studies have focused on so-called shearless mixing layers, in which two regions with the same mean velocity but distinctly different kinetic energy levels slowly diffuse into each other downstream thus providing information about spatial transport of turbulence. Here, we introduce and study another type of shearless turbulent flow. It has initially a nearly uniform spatial gradient of kinetic energy of the form k ～ β(y ? y₀), where y is the spanwise position. In the experiments, this gradient is generated with the use of an active grid and screens mounted upstream of the wind-tunnel’s test section, iteratively designed to produce a uniform gradient of turbulent kinetic energy without mean velocity shear. Data are acquired using X-wire thermal anemometry at different spanwise and downstream locations. Profile measurements are used to quantify the constancy of the mean velocity and the linearity of the initial profile of kinetic energy. Measurements show that at all spanwise locations, the decay in the streamwise direction follows a power-law but with exponents n(y) that depend upon the spanwise location. The results are consistent with a decay of the form k/?u?² = β(x/x_ref)^?n(y)(y ? y₀)/M. Results for the development of integral length scale, and for velocity skewness and flatness factors are also presented. Significant deviations from Gaussianity are observed especially for the spanwise velocity component in the lower kinetic energy region. Future experiments will be needed including measurements of the dissipation rate ? at sufficient accuracy, in order to unambiguously partition the energy decay into dissipation and spatial diffusion.     

Thermodynamic properties of some ionic liquids using a simple equation of state

In this work, we have used a simple equation of state (EoS) to predict the density and other thermodynamic properties such as isobaric expansion coefficient, α_P , isothermal compressibility, κ_T, and internal pressure, P_i, for nine ionic liquids including trihexyl (tetradecyl) phosphonium chloride ([(C₆H₁₃)₃P(C₁₄H₂₉)][Cl]), trihexyl (tetradecyl) phosphonium acetate ([(C₆H₁₃)₃P(C₁₄H₂₉)][Ac]), trihexyl (tetradecyl) phosphonium bis {(trifluoromethyl) sulfonyl} amide ([(C₆H₁₃)₃P(C₁₄H₂₉)][NTf₂]), 1-butyl-3-methylimidazolium bis {(trifluoromethyl) sulfonyl} amide ([bmim][NTf₂]), 1-hexyl-3-methylimidazolium bis {(trifluoromethyl) sulfonyl} amide ([hmim][NTf₂]), 1-butyl-3-methylimidazolium tetrafluoroborate ([bmim][BF₄]), 1-butyl-3-octylimidazolium tetrafluoroborate ([omim][BF₄]), 1-butyl-3-octylimidazolium hexafluorophosphate ([omim][PF₆]), and 1-butyl-3-methylimidazolium hexafluorophosphate ([bmim][PF₆]) at different temperatures and pressures. A wide comparison with experimental and literature data has been made. The results show that this EoS can be used to reproduce and predict different thermodynamic properties of ionic liquids within experimental errors.     

利用Taylor展开法研究Lamb波在功能梯度材料中的传播特性

超声技术可用于对功能梯度材料(FGMs)的性质进行评估. 由于FGMs性质的非均匀性,采用分布函数来描述FGMs弹性常数和密度沿厚度方向的变化趋势,并提出利用Taylor展开的方法来解决分布函数为任意函数时的FGMs中Lamb波的传播问题. 利用本征函数展开法得到了铁基氧化铝FGMs中Lamb波的相速度色散曲线,讨论了材料性质分布对铁基氧化铝FGMs中Lamb波传播特性的影响. 为FGMs性质(沿板厚方向变化)的反演提供了理论依据. 关键词： 功能梯度材料 Lamb波 Legendre多项式 分布函数     

Relativistic density functional calculation of the total energy and Fermi surface of gold

For fcc gold we have studied the total energy, equilibrium lattice constant, bulk modulus and Fermi surface with their dependence on pressure. The self-consistent calculation in the local-density and warped muffin-tin approximation applies the modified augmented-plane-wave band-method. The core levels are treated in a fully relativistic way and the valence levels in a quasirelativistic approximation on the basis of the Foldy-Wouthuysen transformation. Though the Fermi surface properties and especially the dependence of the extremal orbit areas on pressure are in good agreement with other calculations and experimental values, careful convergence tests offer the quasi-relativistic approximation as source of large errors in the properties which are derived from the total energy.     

等离子体表面梯度硅沉积对环氧树脂电气性能的影响

环氧树脂作为常见的绝缘材料,在高压直流电场作用下易在其表面积累电荷,发生电场畸变,导致材料绝缘性能下降,影响电力系统运行可靠性。为改善气固界面的电荷特性和绝缘性能,在大气压等离子体射流技术的基础上,对环氧树脂表面进行等离子体梯度硅沉积处理。对改性前后环氧树脂表面理化特性、表面电导率、表面电荷消散和沿面耐压特性进行了多参数测量。实验结果表明,梯度改性对材料表面的物理形貌和化学组分均有明显影响,不同区域的电导率实现了梯度分布,加快了表面电荷消散速度,表面陷阱能级变浅;梯度改性后的样品沿面闪络电压提升幅度可达30.16%。通过等离子体表面梯度硅沉积处理能够改善环氧树脂表面电气性能,在高压直流设备的绝缘设计方面具有广阔的应用前景。     

密度泛函理论的不同方法研究小钨团簇的结构与稳定性

分别利用密度泛函理论的LSDA方法 和B3LYP 方法在有效核势基组(LanL2DZ)水平上系统地研究了Wn(n=2―14)团簇的结构和稳定性. Wn(n=2―14)团簇全局能量最小的最稳定结构被确定. 结果表明：在所讨论的尺寸范围内,LSDA方法比B3LYP 方法得到的平均结合能与一阶能量差分高;大部分Wn团簇在两种方法计算下具有相同的几何结构. 两种方法计算结果均表明：除了W3自旋多重度为3重态外,其余尺寸团簇的自旋多重度均为单重态; n=7的最低能量结构为双戴帽五边环,而非正十面体,n=8—10为笼型结构,n=11—14为扁长型结构. 综合平均结合能、一阶能量差分和二阶能量差分,两种计算方法均表明Wn(n=2―14)团簇具有相同的幻数序列(2, 6, 9 和 13).     

密度泛函理论的不同方法研究小钨团簇的结构与稳定性

分别利用密度泛函理论的LSDA方法和B3LYP 方法在有效核势基组(LanL2DZ)水平上系统地研究了Wn(n=2-14)团簇的结构和稳定性.Wn(n=2-14)团簇全局能量最小的最稳定结构被确定.结果表明:在所讨论的尺寸范围内,LSDA方法比B3LYP 方法得到的平均结合能与一阶能量差分高;大部分Wn(n=2-14) 团簇在两种方法计算下具有相同的几何结构.两种方法计算结果均表明:除了W3自旋多重度为3重态外,其余尺寸团簇的自旋多重度均为单重态;n=7的最低能量结构为双戴帽五边环,而非正十面体,n=8-10为笼型结构,n=11-14为扁长型结构.综合平均结合能、一阶能量差分和二阶能量差分,两种计算方法均表明Wn(n=2-14)团簇具有相同的幻数序列(2,6,9 和 13).     

基于含时密度泛函理论的表面等离激元研究进展

纳米粒子的局域表面等离激元(LSP)由于其新颖的光学特性成为目前国内外研究的热点之一. 本文利用含时密度泛函理论(TDDFT)对金属团簇及石墨烯纳米结构中的等离激元激发及调制的物理本质进行了研究. 和宏观大小的材料相比, 由于纳米结构的尺寸和量子受限效应, 纳米结构的等离激元具有一些不同的特征. 在低能共振区, 光谱线发生展宽, 并且发生劈裂. 由于纳米单体间的电磁耦合作用, 使聚合的纳米结构表现出了与单体不同的光学性质. 这些结果为等离激元的调控提供了坚实的理论指导.     

Electronic and magnetic properties of Pd-Ni multilayers: Study using density functional theory

Electronic and magnetic properties of Pd-Ni multilayers have been studied using VASP method in the framework of the density functional theory (DFT). The calculations performed for different configurations (Pd_n/Ni_m(1 1 1), where n Pd layers are piled up over m Ni layers with n=0 to 4 and n+m=4), reveal that the important magnetic moment of Ni is significantly enhanced according as n increases due to hybridization effects between Pd and Ni mostly localized at the interface. The results also indicate that the Pd atoms are strongly polarized in the studied systems when compared with the pure metal.     

折射率正负梯度交替表面的研究

利用不均匀材料提出了一种折射率正负梯度交替表面, 并利用几何光学法和电磁场数值仿真方法对其机理进行了研究与验证, 发现其可以操控电磁波的传播: 在一定的参数下, 其可以将空间中的入射电磁波一直束缚在介质中, 或在介质中传播一定距离后再实现电磁波的释放; 同时该结构具有宽带、极化无关等特性. 利用该结构可引导能流, 减小后向散射截面, 可用作隐身表面.     

Quantization of surface rust by using laser imaging techniques

Laser speckle interferometry^1,2 and image processing^3,4 have been used to detect and quantize the rust build-up on metal surfaces under water. Speckle information from the sample metal surface was captured by a CCD camera and a frame grabber card. Software techniques were used to convert the image data files into ASCII files in an appropriate format. Three-dimensional surface plots were generated to define the numerical values for the amout of rust build-up.     

Gradient expansion of the kinetic energy including nonlocal exchange contributions

We discuss the gradient expansion of the kinetic energy density, explicitly including nonlocal exchange contributions to ordere ². Restricting the expansion to orderh ²2 one finds that the expression obtained in the standard TFDW model is unchanged.     

Elastic properties of Nb-based alloys by using the density functional theory

A first-principles density functional approach is used to study the electronic and the elastic properties of Nb₁₅X(X = Ti, Zr, Hf, V, Ta, Cr, Mo, and W) alloys. The elastic constants c₁₁ and c₁₂, the shear modulus C', and the elastic modulus E_〈100〉 are found to exhibit similar tendencies, each as a function of valence electron number per atom (EPA), while c₄₄ seems unclear. Both c₁₁ and c₁₂ of Nb₁₅X alloys increase monotonically with the increase of EPA. The C' and E_〈100〉 also show similar tendencies. The elastic constants (except c₄₄) increase slightly when alloying with neighbours of a higher d-transition series. Our results are supported by the bonding density distribution. When solute atoms change from Ti(Zr, Hf) to V(Ta) then to Cr(Mo, W), the bonding electron density between the central solute atom and its first neighbouring Nb atoms is increased and becomes more anisotropic, which indicates the strong interaction and thus enhances the elastic properties of Nb-Cr(Mo, W) alloys. Under uniaxial 〈100〉 tensile loading, alloyed elements with less (more) valence electrons decrease (increase) the ideal tensile strength.     

几种微构件材料的表面能及纳观黏附行为研究

对微机电系统（MEMS）中几种常用构件材料的表面能及其主要影响因素进行了探讨,并与材料表面的纳观黏附性能进行了分析比较.用Owens二液法计算出硅基材料的表面能在60—75 mJ/m²之间,它们之间总表面能的差异主要归结为表面能极性分量的差异,表面粗糙度的存在使表观表面能有所偏高.施加自组装分子膜后的表面能大为降低,粗糙度的存在可以使其表面能进一步减小.纳观黏附力和表面能之间有一定的对应关系.另外,在研究中发现表面粗糙度对纳观黏附行为的影响较小. 关键词： MEMS 表面能 纳观黏附 粗糙度     

Modelling interfacial properties of ionic liquids with ePC-SAFT combined with density gradient theory

Highlights

• Combination of ePC-SAFT with density gradient theory

• Calculation of interfacial properties of pure ILs in broad temperature range

• Quantitative predictions of surface tensions for ILs not used in κ parameter fitting

     

Derivation of the density functional theory from the cluster expansion

The density functional theory is derived from a cluster expansion by truncating the higher-order correlations in one and only one term in the kinetic energy. The formulation allows self-consistent calculation of the exchange correlation effect without imposing additional assumptions to generalize the local density approximation. The pair correlation is described as a two-body collision of bound-state electrons, and modifies the electron- electron interaction energy as well as the kinetic energy. The theory admits excited states, and has no self-interaction energy.