Simulation studies of gas-liquid transitions in two dimensions via a subsystem-block-density distribution analysis

The finite-size scaling analysis of the density distribution function of subsystems of a system studied at constant total density is studied by a comparative investigation of two models: (i) the nearest-neighbor lattice gas model on the square lattice, choosing a total lattice size of 64×64 sites. (ii) The two-dimensional off-lattice Lennard-Jones system (truncated at a distance of 2.5 σ, σ being the range parameter of the interaction) withN=4096 particles, applying the NVT ensemble. In both models, the density distribution functionP _L (ρ) is obtained forL×L subsystems for a wide range of temperaturesT, subblock linear dimensionsL and average densities <ρ>. Particular attention is paid to the question whether accurate estimates of critical temperatureT _c and critical density ρ _c can be obtained. In the lattice gas model these critical parameters are known exactly and the limitations of the approach can thus be definitively asserted. The final estimates for the Lennard Jones problem areT _c =0.47±0.01 (in units of the Lennard Jones energy ε) and ρ _c (in units of σ²), a comparison with previous estimates is made.     

Thermodynamische Stabilität makromolekularer Kristalle

The density of free energy of a chain crystal contains two terms of opposed sign dependent on the numberN of chain elements in the straight section of the macromolecules between the surfaces of the crystal perpendicular to thec-axis. The surface energy contributes a positive term decreasing withN. The amplitude Φ of the periodic lattice field opposing the chain translation in thec-axis yields the negative term. Due to the incoherent longitudinal thermal vibration of the four first-order neighbours of any chain the fieldΦ is smeared out. Its amplitude decreases the more the higherN and hence yields an increase in free energy density with increasingN. As a consequence of the opposite sign of surface energy and lattice field changes withN the free energy density shows a minimum at finiteN corresponding to the thermodynamically stable crystal thickness. With increasing temperature and lower interaction between adjacent chainsN increases in perfect qualitative agreement with experimental data.     

Point-defect properties in HCP rare earth metals with analytic modified embedded atom potentials

The analytic embedded atom method (EAM) type many-body potentials of hcp rare earth metals (Dy, Er, Gd, Ho, Nd, Pr, and Tb) have been constructed. The hcp lattice is shown to be energetically most stable when compared with the fcc and bcc structure, and the hcp lattice with ideal c/a. The mechanical stability of the corresponding hcp lattice with respect to large change of density and c/a ratio is examined. The phonon spectra, stacking fault and surface energy are calculated. The activation energy for vacancy diffusion in these metals has been calculated and the most possible diffusion paths are predicted. Finally, the self-interstitial atom (SIA) formation energy and volume have been evaluated for eight possible sites. This calculation suggests that the crowdion and basal split are the most stable configurations. The SIA formation energy increases linearly with the increase of the melting temperature.Received: 26 March 2003, Published online: 9 September 2003PACS: 34.20.Cf Interatomic potentials and forces - 66.30.Fq Self-diffusion in metals, semimetals, and alloys - 61.72.Ji Point defects (vacancies, interstitials, color centers, etc.) and defect clusters - 61.72.Bb Theories and models of crystal defects     

Analytical optimization of the lattice parameter using the binding energy calculated in the quasi-classical approximation

The dependence of the static binding energy of a crystal on the crystal structure as calculated in the initial quasi-classical approximation is shown to allow the equilibrium lattice parameter to be found analytically. The application of this method to boron nitride modifications leads to lattice parameters that coincide with experimental values to within several percent. This method gives lattice parameters of 2.66, 3.49, and 2.44 Å for the BN hexagonal layer and the cubic c-BN and “ideal” wurtzite-like w-BN crystals, respectively. The corresponding binding energies are estimated to be 23.2, 14.1, and 13.6 eV/mol, respectively.     

Electronic and superconducting properties of a superlattice of quantum stripes at the atomic limit

The superconducting gap, the critical temperature and the isotope coefficient in a superlattice of metallic quantum stripes is calculated as a function of the electron number density. We show that it is possible to design a particular artificial superlattice of quantum stripes that exhibits the curves of T _c and of the isotope coefficient as a function of the charge density as in cuprate superconductors. The shape of the superlattice is designed in order to tune the chemical potential near the bottom of the third subband for an electron number density of ρ ～ 5:810-²Å^-2. The superconducting critical temperature shows a resonant amplification as a function of electron number density ρ with a maximum at a critical value ρ _c. The isotope coefficient shows a sharp drop from a regime where α > 0:5 at ρ < ρ _c to a regime where α < 0:2 at ρ ≥ ρ _c. The underdoped and overdoped regime in cuprate superconductors is associated with a transition from a quasi 1D behavior for ρ > ρ _c to quasi 2D behavior for ρ < ρ _c with opening of a pseudogap at ρ ～ ρ _c.     

On the validity of pre-equilibrium model assumptions

The Hartree-Fock calculation is performed for nuclear matter using the Skyrme interaction. It is shown that a stable density wave periodic in only one direction exists at densities below about one-third of the normal nuclear density. The critical densityρ _c below which the energy of the density wave is lower than that of the Fermi gas is determined for Skyrme interactions SKI to SKVI. It is further shown that even at densities slightly higher thanρ _c the density wave still exists as ametastable state in the sense that its energy is a local minimum in the variation parameter space. The density wave solution suddenly disappears at a higher density, since there the local minimum changes to an inflection point.     

表面氧化层对共振反应寿命测量影响的Monte-Carlo模拟

本文用两次碰撞近似的Monte-Carlo模拟计算了Al单晶中在2000?深度发射的、能量为2.12MeV的α粒子沿<110>轴的阻塞角分布。计算中除了考虑晶格原子热振动、电子多次散射等因素,在Al单晶表面引入了Al₂O₃有效氧化层。计算结果表明:考虑了无定形表面氧化铝层以后,模拟的阻塞角分布比未考虑氧化层时更接近于实验曲线。 关键词：     

Effect of Polarization Temperature on the Chain Segment Motion and Space Charge Detrapping in Polyamide 610 Film Electrets

The effect of polarization temperature on the chain segment motion and charge trapping and detrapping in polyamide 610 films has been investigated by means of thermally stimulated depolarization current (TSDC) and wide-angle X-ray diffraction (WAXD). A small part of the amorphous phase of quenched polyamide 610 changes into the crystalline state with increasing polarization temperature. There are three current peaks (named α, ρ₁, and ρ₂ peak, respectively) in the TSDC spectra. The α peak corresponds to the glass transition, the ρ ₁ peak is attributed to space charge trapped in the amorphous phase, and interphase between crystalline and amorphous phases, and the ρ ₂ peak originates from space charge trapped in the crystalline phase. By analyzing the characteristic parameters of these peaks, it was found that the increase of polarization temperature induced a decrease of the chain segment mobility and promoted the creation of structural traps in polyamide 610. The decrease of the chain segment mobility in the amorphous phase made the intensity of the α peak weak and the activation energy increased. The higher the polarization temperature, the higher the degree of crystallinity and the more charge carriers trapped in the crystalline phase. So, the increase of polarization temperature made the intensity of the ρ ₂ peak strong and increased the stability of trapped charge in the crystalline phase. The increase of polarization temperature also made the intensity of the ρ ₁ peak strong and decreased the stability of trapped charge in the amorphous phase and interphase.     

Effective surface potential method for calculating surface states

A novel formalism (the effective surface potential method) is developed for calculating surface states. Like the Green function method of Kalkstein and Soven and the transfer matrix method of Falicov and Yndurain, the technique is exact for simple tight binding Hamiltonians. As well as offering an alternative viewpoint, the present method provides a simple analytic expression describing the surface states. At each point k_s in the surface Brillouin zone the semi-infinite solid is viewed as an effective linear chain where each element of the chain is a planar layer. The solution to the linear chain problem can be expressed in terms of an effective potential h(k_s,E) at each energy E. A number of examples are presented in detail; “sp^d” Hamiltonians for a linear chain (d = 1), the honeycomb lattice (d = 2), the 111 surface of silicon (d = 3), and a dissected Bethe lattice. Various exact results are given, e.g. the extremities of surface state bands and the surface density of states of p-like (delta function) bands. The results of Kalkstein and Soven for the 100 surface of a simple cubic solid with a perturbation on the surface layer are rederived.     

硼(氮、氟)掺杂对TiO2纳米颗粒光学性能的影响

利用X射线衍射谱、拉曼光谱和紫外-可见光吸收光谱研究了硼(氮、氟)掺杂对TiO₂纳米颗粒光学性能的影响.X射线衍射谱和拉曼光谱结果表明,掺硼(氮、氟)对TiO₂纳米颗粒的锐钛矿相晶体结构无明显影响,而其锐钛矿晶格出现畸变(c/a值增大),这被归因于掺杂原子对TiO₂纳米颗粒表面氧原子缺位沿晶格c轴方向的占据.另外,掺硼(氮、氟)TiO₂纳米颗粒吸收带红移与TiO相似文献   

Modeling of the out-of-plane resistivity of cuprate superconductors

The out-of-plane (c-axis) resistivity, ρ_c(T), of high-T_c cuprates have been modeled in this study. The non-Fermi liquid like temperature dependence of ρ_c(T) has been described by considering (i) the full impact of the pseudogap (PG) in the electronic density of states (EDOS) and (ii) the presence of a quantum critical point (QCP) beneath the superconducting dome at slightly overdoped region. This simple phenomenological model describes the experimental ρ_c(T) data over a wide range of hole content (from the underdoped to slightly overdoped regions) remarkably well. The PG energy scale, ε_g (dominated by the anti-nodal parts of the Brillouin zone) extracted from the analysis of ρ_c(T) data was found to decrease almost linearly with increasing hole concentration, p, in the CuO₂ planes. We have also discussed about the possible origin of more conventional behavior of ρ_c(T) observed in the deeply overdoped side of the T–p phase diagram in this paper.     

Stars of strange matter?

We investigate suggestions that quark matter with strangeness per baryon of order unity may be stable. We model this matter at nuclear matter densities as a gas of close packed Λ-particles. From the known mass of the Λ-particle we obtain an estimate of the energy and chemical potential of strange matter at nuclear densities. These are sufficiently high to preclude any phase transition from neutron matter to strange matter in the region near nucleon matter density. Including effects from gluon exchange phenomenologically, we investigate higher densities, consistently making approximations which underestimate the density of transition. In this way we find a transition density ρ_tr≳7ρ₀, where ρ₀ is nuclear matter density is not far from the maximum density in the center of the most massive neutron stars that can be constructed. Since we have underestimated ρ_tr and still find it to be ∼7ρ₀, we do not believe that the transition from neutron to quark matter is likely in neutron stars. Moreover, measured masses of observed neutron stars are ≅1.4 M_⊙, where M_⊙ is the solar mass. For such masses, the central (maximum) density is ρ_c<5ρ₀. Transition to quark matter is certainly excluded for these densities.     

Anregung von Kristallgitterschwingungen durch Elektronenstrahlen

The interaction of electrons with lattice vibrations in thin films of LiF, NaF, MgO, and Al₂O₃ has been studied by means of high resolution electron energy spectroscopy. Just above the excitation energy of the transversal optical modes small bands in the energy loss spectrum are observed. According to the dielectric theory of an unbounded medium only longitudinal optical modes should be excited. The observed energy loss spectrum may be explained by the excitation of surface lattice vibrations. A theoretical energy loss spectrum of LiF has been computed taking into account the surface effects. It is in excellent agreement with the experimental spectrum. Apart from electrons with energy loss also electrons with energy gain were observed. The intensity distribution of the energy gain spectrum is equivalent to the energy loss spectrum. Energy loss and gain spectra of fast electrons by excitation of lattice vibration are corresponding to the Stokes- and Antistokes lines of spectroscopy of light optics.     

Molecular dynamics simulation of deposition and etching of Si bombarding by energetic SiF

In this study, SiF interaction with amorphous Si surface at normal incidence was investigated using molecular dynamics simulation at 300 and 600 K. The incident energies of 50, 100 and 200 eV were used. The results show that the deposition rate is not sensitive to the incident energy, while with increasing the surface temperature, the deposition rate decreases. The etch yield is sensitive to the incident energy and the surface temperature. The etch yield increases with increasing incident energy and temperature. After bombarding, a Si_xF_y interfacial layer is formed. The interfacial layer thickness increases with increasing incident energy mainly through enhanced penetration of the silicon lattice. In the interfacial layer, for SiF_x (x = 1-3) species, SiF is dominant and only little SiF₃ is present. At the outmost and innermost of the interfacial layer, SiF species is dominant. Most of SiF₃ species is concentrated above the initial surface.     

High precision determination of the low-energy constants for the two-dimensional quantum Heisenberg model on the honeycomb lattice

The low-energy constants, namely the staggered magnetization density M? _s per spin, the spin stiffness ρ _s , and the spinwave velocity c of the two-dimensional (2-d) spin-1/2 Heisenberg model on the honeycomb lattice are calculated using first principles Monte Carlo method. The spinwave velocity c is determined first through the winding numbers squared. M? _s and ρ _s are then obtained by employing the relevant volume- and temperature-dependence predictions from magnon chiral perturbation theory. The periodic boundary conditions (PBCs) implemented in our simulations lead to a honeycomb lattice covering both a rectangular and a parallelogram-shaped region. Remarkably, by appropriately utilizing the predictions of magnon chiral perturbation theory, the numerical values of M? _s , ρ _s , and c we obtain for both the considered periodic honeycomb lattice of different geometries are consistent with each other quantitatively. The numerical accuracy reached here is greatly improved. Specifically, by simulating the 2-d quantum Heisenberg model on the periodic honeycomb lattice overlaying a rectangular area, we arrive at M? _s = 0.26882(3), ρ _s  = 0.1012(2)J, and c = 1.2905(8)Ja. The results we obtain provide a useful lesson for some studies such as simulating fermion actions on hyperdiamond lattice and investigating second order phase transitions with twisted boundary conditions.     

A minimisation procedure for the calculation of lattice energies of tetragonal,hexagonal and trigonal crystals

This paper generalises the minimisation procedure for the calculation of lattice energies of cubic crystals to the cases of tetragonal, hexagonal, and trigonal crystals. If the repulsion energy is described within the simple Born-Mayer scheme minimisation of the lattice energy with respect to the lattice parameters a and c yields the repulsion parameters. The linear compressibilities obtained either by direct measurement or from the elastic constants of the crystal allow the repulsion exponent ? to be calculated. The application of this method to the tetragonal MgF₂ crystal is demonstrated.     

An NMR investigation of naphthalene nanostructures

The molecular mobility of naphthalene molecules in porous silica has been studied over the temperature range 223?K to 363?K using NMR relaxation times T ₂, T ₁ and T _1ρ. The investigations were conducted in silicas with nominal pore diameters of 4?nm, 6?nm, 10?nm, 20?nm and 50?nm. The confined solid behaved in a way that indicated it formed a dual phase system consisting of a solid core in the centre of the pores surrounded by a mobile surface layer. The core naphthalene had the same line width as the bulk. The surface layer exhibited a narrower line of a width that suggested the onset of motional narrowing. This behaviour was characteristic of a plastic crystal phase for naphthalene that does not exist in the bulk. The T ₁ and T _1ρ results were dominated by surface interactions between the confined naphthalene and the pore wall. Magnetization transfer experiments showed that enhanced relaxation occurred throughout the confined material in a time long compared to T ₂ but short compared to T ₁ and T _1ρ. Since the line shape ruled out diffusional motion through the rigid lattice naphthalene core, the magnetization transfer must have occurred via spin diffusion.     

Double structure of molten metals

Experiments show that two structures occur in solid amorphous and in molten Bi, i.e. the spherical close packing and the layer lattice structure. Here the layer lattices are neither a fragment nor a part of the Bi lattice, but they are produced from the lattice by a reduction of the interlayer distance.

This double structure is also found in the monoatomic metal melts. In the atomic distribution curves of molten In and Sn the double structure shows up as a straight atomic chain with the respective distances within the chain r_v =v×r ₁ and rv/' =v×r 1/', where r ₁ and r 1/' mean the shortest atomic distance in the spherical close packing and in the layer lattice structure. In the melts of Au, Ag, Pb and T1 as of Na and Cs, however, the spherical close packing shows up as a zig-zag chain. The straight atomic chain and the zig-zag chain are in fact imaginary, being parts of layer lattices with limited order.

In conclusion the real zig-zag chain of solid amorphous Se is considered. Even here layer lattices, composed of plane atomic chains, are found, but never single isolated atomic chains.     

Investigation of the mobility in poly(vinylidene fluoride) ferroelectric films with different structures

The molecular mobility in two isotropic poly(vinylidene fluoride) samples crystallized in the α phase from the melt with different crystallinities and lattice perfections has been investigated by broadband dielectric spectroscopy. It has been revealed that the local-mobility parameters are insensitive to structural features. The average relaxation times of micro-Brownian motion in the disordered phase are found to be identical in the samples under consideration, which can be associated with the localization of the mobility in the interphase layer at the crystal-amorphous phase interface. The motion in the crystal (α _c transition) has been described using the soliton mechanism of relaxation. It has been found that, as should be expected, the average relaxation time increases with an increase in the longitudinal crystal size; however, in this case, a strict quantitative correlation is absent. According to the small-angle X-ray scattering data, this is caused by different microstructures of interlamellar amorphous regions. It has been demonstrated that the samples with a higher degree of crystallinity are characterized by a larger difference in the electron densities of the crystalline and amorphous phases and a larger size of the amorphous layer. It has been assumed that an increase in the concentration of chemical defects in the interlamellar layers with a simultaneous increase in their length is responsible for the increased probability of attenuation of the solitary wave (conformational defect) in its passage between neighboring lamellar crystals.     

不同氧含量Bi2Sr2CaCu2O８+δ单晶电阻率的各向异性

精确测量了在不同氧压下退火的单晶Bi₂Sr₂CaCu₂O_8+δ(Bi2212)样品的Cu-O面内和Cu-O面外的电阻率ρ_c(T)和ρ_ab(T).发现ρ_c(T)和各向异性比(ρ_c(T)/ρ_ab(T))随着载流子浓度增加而迅速下降.在过掺杂样品中,高于120K时,ρ_c随温度线性下降,而各向异性 关键词：