Surface energy and mechanical behaviour of hardened cement paste

The Bangham equation indicates a direct proportionality between the length change of a porous body and a change of surface energy. In our experiments surface energy of hardened cement paste has been modified by desorbing or adsorbing water molecules. The internal pressure created by surface energy could be directly determined with the help of Mössbauer experiments. Based on these results it is possible to determine to what extent shrinkage or swelling is caused by a change of surface energy. Using Griffith's criterion our findings can explain quantitatively the decrease of stength as a function of increasing water content. Results are in good agreement with other methods of studying surface energy such as experiments to determine van der Waals forces.     

梯度表面能材料表面上液滴形状的数值模拟

本文建立了固体表面上静止液滴的势能方程,根据能量最小化原理,当系统总势能取得最小值时,液滴将处于平衡状态.采用有限元方法,将初始自由液面离散化,通过曲面上节点的虚拟位移,改变自由液面的拓扑结构,使系统总势能取得最小值,从而得到静止液滴的形状.并应用该方法对均质表面和梯度表面能材料表面上的液滴界面进行了数值模拟,得到了均质材料表面和梯度表面能材料表面上静止液滴的界面形状及分布.     

UO2 晶体中低密勒指数晶面表面能的分子动力学模拟

采用基于刚性离子势的分子动力学模拟方法初步计算了UO₂晶体中(100), (110)和(111) 3种低密勒指数晶面在300–1500 K范围内的表面能大小. 结果表明, 3种晶面的表面能大小随温度的升高而降低, 与实验结果趋势一致; 原子排列最紧密的(111)晶面具有最低的表面能, 3种晶面的表面能大小从高到低依次为(100), (110)和(111)晶面; 达到平衡状态下的表面层原子相对于体内原子层在表面的法线方向上发生了明显的压缩并且表面层原子的对称性也降低了, 表面原子的弛豫效应一直影响到了第5层. 计算研究结果将有助于深入认识UO₂燃料中裂变气体气泡的聚集长大以及燃料的辐照肿胀开裂行为. 关键词： 分子动力学 2')" href="#">UO₂ 低密勒指数晶面 表面能     

On the damping of unsteady flow by compliant boundaries

This paper concerns unsteady motion of an incompressible inviscid fluid near a flexible surface which, in responding to the surface pressure field, absorbs energy. The modification of the flow consequent on energy removal at the boundaries is examined. Energy absorption always occurs when the mechanical surface properties include an element of dissipation. But surface dissipation is not essential; surface waves have a similar property. Unsteady fluid induced forces excite surface waves which carry with them energy that must have originated in the flow. The question of how flow characteristics change as energy is gradually given up to the boundary is examined through a particular model problem from which it becomes evident that surface motion draws vorticity towards the surface. The model chosen is that of a rectilinear vortex adjacent to a weakly responding boundary. Surface motion induces a velocity perturbation which is shown to move the vortex towards the surface whenever the fluid gives energy to that surface.     

Surfactant properties of cesium in molecular beam epitaxy of GaAs(100)

The experimental and ab initio investigations of the effect of a decrease in the binding energy of surface arsenic atoms under the cesium adsorption on an As-stabilized GaAs(001)-(2 × 4) surface have been performed. The cesium-induced redistribution of the charge on the surface atoms reduces the electron density in the As-Ga bond of the upper layer of the GaAs(001) surface; thus, the As-Ga binding energy decreases and, as a result, the diffusion activation energy, as well as the arsenic atom desorption, decreases. An increase in the diffusion coefficient of surface atoms, along with the property of Cs to segregate on the surface of a growing semiconductor film, makes it possible to use cesium as a surfactant in the low-temperature growth of GaAs by molecular beam epitaxy.     

Liquid-drop description of the nuclear excitation energy

An extended Fermi-gas model is presented to describe volume, surface and asymmetry contributions to the nuclear excitation energy. The potential part of the nuclear energy is treated within Brueckner's energy-density formalism; appropriate corrections due to surface and asymmetry effects are included. An excited nucleus is interpreted as a metastable superheated liquid. The excitation energy as a function of the temperature is given by a sum of volume, surface and asymmetry terms. The corresponding level-density formula is in reasonable agreement with experimental values for a suitable choice of the nuclear incompressibility modulus. It is shown that the surface contribution is appreciable.     

Photoprocesses on a surface of nanoporous quartz under resonant laser radiation

The photoexcitation of iodine molecules on surfaces of solid (nonporous) and nanoporous quartz by resonant laser radiation in the visible region has been studied. We have detected and studied the high-energy photodesorption of iodine molecules with a translational energy of 1.4 to 1.8 eV from nanoporous quartz surfaces at an exciting photon energy ranging between 1.9 and 2.3 eV, as well as the nonequilibrium surface dissociation of molecules. Unlike the photoprocesses, which are observed only on the surface of nanoporous quartz, the thermal desorption of I₂ molecules with a considerably lower kinetic energy has also been detected on the surface of solid quartz. We have suggested a physical mechanism of photodesorption, under which electronic excitation of an iodine molecule in the confined volume of a nanopore is accompanied by a Franck-Condon electronic transition of a molecule-surface complex to a state with a higher potential energy and subsequent release of this energy in the form of kinetic energy. It has been concluded that photoprocesses on a nanostructured surface are radically different from ordinary surface photoprocesses. Zh. éksp. Teor. Fiz. 114, 114–124 (July 1998)     

Pd对Ti合金钝化影响的电子理论研究

采用递归法计算了Ti合金的电子态密度、环境敏感镶嵌能、费米能级等电子结构参量.计算发现Pd在晶体体内比在其表面的环境敏感镶嵌能高,说明Pd易于在 Ti合金表面偏聚.Pd在表面时,原子团簇形成能为负值,说明Pd以团簇形式分布于合金表面.态密度计算结果表明,Pd的局域态密度局限在很窄的能量范围内(-20—-15 eV),使Ti合金的总态密度在此区出现尖峰.该尖峰的存在降低了Ti合金的费米能级,于是表面含Pd较多的区域费米能级较低,含Pd少或不含Pd的区域费米能级较高.费米能级不同的两区域接触会形成微电池,在腐 关键词： Ti合金 钝化 电子结构 表面     

Surface plasmon excitation at a Au surface by 150-40,000 eV electrons

Spectra of electrons with energies between 5 and 40 keV reflected from a homogeneous Au surface have been measured and analyzed to give the normalized distribution of energy losses in a single surface and volume excitation, as well as the total probability for excitation of surface plasmons. The resulting single scattering loss distributions compare excellently in (absolute units) with data from previous work taken at lower energies (150-3400 eV). An empirical relationship is derived for the total surface excitation probability as a function of the energy. For high energies the surface scattering zone represents only a small fraction of a typical electron trajectory and hence interference effects should be small at these energies. Since we find that both the energy dependence of the surface plasmon excitation probability and the shape of the single scattering loss distributions are the same at high and low electron energies, we conclude that there is no evidence for interference effects in the entire energy range studied.     

Calculation of the surface energy of bcc-metals with the empirical electron theory

We have used the dangling bond analysis method (DBAM) based on the empirical electron theory (EET) to establish a database of surface energy for low index surfaces of the bcc-metals such as V, Cr, Fe, Nb, Mo, Ta, and W. And a brief introduction of the new surface energy models will be presented in this paper. Under the first-order approximation the calculated results are in agreement with experimental and other theoretical values. And the calculated surface energy shows a strong anisotropy. As we predicted, the surface energy of the close-packed (1 1 0) is the lowest one of all index surfaces. It is also found that the dangling bond electron density and the spatial distribution of covalent bonds have a great influence on surface energy of various index surfaces. The new calculation method for the research of surface energy provides a good basis for models of surface science phenomena, and the model may be extended to the surface energy estimation of more metals, alloys, ceramics, and so on, since abundant information about the valence electronic structure (VES) can be generated from EET.     

Arq+(q=0-12)离子掠射到单晶铜表面的能损谱

采用蒙特卡罗模拟方法,对低速高电荷态Arq+离子掠射到单晶铜表面时的能损谱与表面结构的依赖关系进行研究。在能损计算中,包含了四种可能的能损机制。对于Ar原子沿着晶列方向掠射时,发现能损谱为一两峰结构,其中在能损比较大的区间新出现一个明显的小峰结构。通过研究Arq+以不同条件掠射到表面的能损,对观察到的沟道效应进行论述。能损谱的计算结果与实验结果吻合得比较好。     

Van der Waals energy surface of a carbon nanotube sheet

The van der Walls interaction between a carbon nanotube sheet (CNTS) and a rare gas atom, is studied using both atomistic and continuum approaches. We present analytical expressions for the van der Waals energy of continuous nanotubes interacting with a rare gas atom. It is found that the continuum approach does not properly treat the effect of atomistic configurations on the energy surfaces. The energy barriers are small as compared to the thermal energy, which implies the free motion above the CNTS in heights about one nanometer. In contrast to the energy surface of a graphene sheet, the honeycomb lattice structure in the energy surface of a CNTS is imperceivable. Defects alter the energy surface which therefore influence the gas adsorption mechanism.     

Statistical thermodynamics of isolated rigid rod-like molecules near a surface

The configurational behaviour and thermodynamic properties of a dilute gas of rigid rod-like molecules in the vicinity of a macroscopic planar adsorption surface are investigated using statistical mechanics. The interaction energy between the surface and a rod-like molecule is determined as a function of both its molecular centre of mass separation R and its orientation relative to the surface. In calculating this interaction energy, each rod segment and molecule comprising the surface is assumed to interact through a Lennard-Jones pair potential. The average molecular order parameter is then determined as a function of R. We find that an isolated rod-like molecule tends to align nearly parallel to the surface for small separations. However, as R increases the order parameter first passes through a maximum then decays to zero as R ^-5 for large R. The configurational behaviour of an isolated rod-like molecule located between two parallel adsorption surfaces is also considered briefly. The surface spreading pressure, excess surface energy and entropy are also obtained for a dilute gas of rod-like molecules near a surface. We find that the extent of surface binding increases nearly exponentially with molecular length at constant temperature and surface density, and that the excess surface energy and entropy are essentially proportional to the molecular length.     

Au表面等离子体激元激发的扫描探针电子能谱

结合扫描隧道显微镜（STM）与电子能谱仪是实现表面微区元素分析的途径之一．我们将环形电子能量分析器和三维扫描探针系统相结合,建立了一台扫描探针电子能谱仪(SPEES)．通过测量针尖近场发射束流激发的Au表面能量损失谱,我们用研究了Au原子的等离子体激元激发现象．进一步通过改变针尖－样品距离,我们研究了Au等离子体激元峰与弹性散射峰的强度比随针尖－样品距离变化的关系．研究结果发现该强度比与针尖－样品距离的关系并不是单调变化,而是在一个特定位置存在极大．     

Ionization probability of sputtered particles as a function of their energy: Part II. Positive Si ions

In this paper we represent the experimental ionization probability of sputtered silicon atoms as a function of their energy, which has been obtained for positive Si⁺ ions sputtered from silicon by O₂⁺ ion beam. To explain the experimental data, we have considered ionization of an outgoing atom at a critical distance from the surface, which occurs due to the electron transition between this atom and the surface, and suggested the formation of a local surface charge with the polarity opposite to that of the outgoing ion that has just been formed. Then we have considered the interaction between those two charges, outgoing ion, and surface charge as a process of the particle passage through a spherical potential barrier; as a result, we have obtained the theoretical energy distribution of secondary ions. Together with the well-known Sigmund-Thompson energy distribution of sputtered atoms, the obtained ion energy distribution allowed us to derive the equation for the secondary ion yield versus the sputtered particle energy. Both equations derived have exhibited a quite good correlation with our experimental results and also with a large number of published experimental data.     

Curvature-induced bound states and coherent electron transport on the surface of a truncated cone

We study the curvature-induced bound states and the coherent transport properties for a particle constrained to move on a truncated cone-like surface. With longitudinal hard wall boundary condition, the probability densities and spectra energy shifts are calculated, and are found to be obviously affected by the surface curvature. The bound-state energy levels and energy differences decrease as increasing the vertex angle or the ratio of axial length to bottom radius of the truncated cone. In a two-dimensional (2D) GaAs substrate with this geometric structure, an estimation of the ground-state energy shift of ballistic transport electrons induced by the geometric potential (GP) is addressed, which shows that the fraction of the ground-state energy shift resulting from the surface curvature is unnegligible under some region of geometric parameters. Furthermore, we model a truncated cone-like junction joining two cylinders with different radii, and investigate the effect of the GP on the transmission properties by numerically solving the open-boundary 2D Schrödinger equation with GP on the junction surface. It is shown that the oscillatory behavior of the transmission coefficient as a function of the injection energy is more pronounced when steeper GP wells appear at the two ends of the junction. Moreover, at specific injection energy, the transmission coefficient is oscillating with the ratio of the cylinder radii at incoming and outgoing sides.     

Angle resolved photoemission from Nd1.85Ce0.15CuO4 using high energy photons: a fermi surface investigation

We have performed an angle resolved photoemission study on a single crystal of the optimally electron doped (n-type) cuprate superconductor Nd2-xCexCuO4 (x=0.15) at a photon energy of 400 eV. The Fermi surface is mapped out and is, in agreement with earlier measurements, of hole-type with the expected Luttinger volume. However, comparing with previous low energy measurements, we observe a different Fermi surface shape and a different distribution of spectral intensity around the Fermi surface contour. The observed Fermi surface shape indicates a stronger electron correlation in the bulk as compared to the surface.     

空气热储存、光合作用和土壤垂直水分运动对黄土高原地表能量平衡的影响

地表能量不平衡问题一直是陆面过程研究的一个重要科学难题. 本文利用黄土高原陆面过程试验(LOPEX)资料, 在将垂直感热平流项引入地表能量平衡方程的基础上, 估算了空气热储存和光合作用储存的大小, 并分别用水分守恒关系和两层土壤温度方法计算了浅层土壤水分垂直通量, 考察了空气热储存、光合作用储存和水分垂直运动热量输送对地表能量平衡的影响.结果表明: 黄土高原区自然植被下垫面的空气热储存、光合作用储存和土壤水分垂直运动热量输送平均日变化峰值分别达到1.5, 2.0和7.9 W·m^-2; 在能量平衡方程中引入这三项后, 地表能量闭合度由88.1%提高到89.6%. 空气热储存、光合作用储存和水分垂直运动热量输送对于改善黄土高原地表能量不平衡状况有一定作用, 研究区域的半干旱气候背景和植被状况是导致各热储存量与其他试验区存在差异的根本原因.     

Surface Tension of Multi-phase Flow with Multiple Junctions Governed by the Variational Principle

We explore a computational model of an incompressible fluid with a multi-phase field in three-dimensional Euclidean space. By investigating an incompressible fluid with a two-phase field geometrically, we reformulate the expression of the surface tension for the two-phase field found by Lafaurie et al. (J Comput Phys 113:134–147, 1994) as a variational problem related to an infinite dimensional Lie group, the volume-preserving diffeomorphism. The variational principle to the action integral with the surface energy reproduces their Euler equation of the two-phase field with the surface tension. Since the surface energy of multiple interfaces even with singularities is not difficult to be evaluated in general and the variational formulation works for every action integral, the new formulation enables us to extend their expression to that of a multi-phase (N-phase, N\geqslant2N\geqslant2) flow and to obtain a novel Euler equation with the surface tension of the multi-phase field. The obtained Euler equation governs the equation for motion of the multi-phase field with different surface tension coefficients without any difficulties for the singularities at multiple junctions. In other words, we unify the theory of multi-phase fields which express low dimensional interface geometry and the theory of the incompressible fluid dynamics on the infinite dimensional geometry as a variational problem. We apply the equation to the contact angle problems at triple junctions. We computed the fluid dynamics for a two-phase field with a wall numerically and show the numerical computational results that for given surface tension coefficients, the contact angles are generated by the surface tension as results of balances of the kinematic energy and the surface energy.     

Surface channeling of swift light ions

A fast computer code is developed to provide information about the trajectories of swift light particles incident on crystalline targets under surface channeling conditions. The approximations used in the model are tested by comparison of trajectory calculations with the MARLOWE simulation program. The simulation of experimental energy distributions allows discussing various inelastic energy loss models for the interaction of 150 keV protons with a nickel surface. The results suggest that plasmon excitations are not sufficient to account for the measured energy losses. It is found that the Oen-Robinson formula, including inelastic energy losses by single electron excitations in dense materials reasonably well applies to the reflection of light ions from metallic surfaces in channeling conditions. The measured light intensity emitted from 200 keV He⁺ reflected ions in various directions close to compact atomic surface rows is compared with the calculated reflection coefficient. The results suggest that most of the particles reflected in ionic state do not penetrate the target surface. Detailed comparison between light emission measurements and calculated reflection intensities, however, requires accurate modelling of the surface topography as well as of the deexcitation mechanisms involved in the surface reflection of light ions.