金电极下二元化合物氮化镓链结构演化和电导的从头计算

基于从头密度泛函理论结合非平衡格林函数方法,首次研究了二元化合物GaN链介于两个金电极之间的电子输运性质。模拟了Au-(GaN)2-Au节点断裂过程,计算了相应的结合能,获得了平衡态电导以及平衡态下节点的投影态密度。此外,计算了平衡态下节点在微小偏压下的电流和电导。结果发现,随着偏压增强,GaN分子链的电导也随之下降。最后给出的伏安特性曲线呈现一个非线性关系,表明节点具有类似半导体的特征。     

Where does a cohesive granular heap break?

In this paper, we consider the effect of cohesion on the stability of a granular heap and compute the maximum angle of stability of the heap as a function of the cohesion. We show that the stability is strongly affected by the dependence of the cohesion on the local pressure. In particular, this dependence is found to determine the localization of the failure plane. While for a constant adhesion force, slip occurs deep inside the heap, surface failure is obtained for a linear variation of the cohesion on the normal stress. Such a transition allows to interpret some recent experimental results on cohesive materials.Received: 6 May 2004, Published online: 29 June 2004PACS: 45.70.-n Granular systems - 61.43.Gt Powders, porous materials     

Nanotribological behavior of ZnO films prepared by atomic layer deposition

We used atomic layer deposition to form ZnO thin-film coatings on Si substrates and then evaluate the effect of pile-up using the nanoscratch technique under a ramped mode. The wear volume decreased with increasing annealing temperature from room temperature to 400 °C for a given load. Elastic-to-plastic deformation occurred during sliding scratch processing between the groove and film for loading penetration of 30 nm. The onset of non-elastic behavior and greater contact pressure were evident for loading penetration of 150 nm; thus, full plastic deformation occurred as a result of a substrate effect. We suspect that elastic–plastic failure events were related to edge bulging between the groove and film, with elastic–plastic deformation attributable to adhesion discontinuities and/or cohesion failure of the ZnO films.     

Amplitude and phase effects on the synchronization of delay-coupled oscillators

We consider the behavior of Stuart-Landau oscillators as generic limit-cycle oscillators when they are interacting with delay. We investigate the role of amplitude and phase instabilities in producing symmetry-breaking/restoring transitions. Using analytical and numerical methods we compare the dynamics of one oscillator with delayed feedback, two oscillators mutually coupled with delay, and two delay-coupled elements with self-feedback. Taking only the phase dynamics into account, no chaotic dynamics is observed, and the stability of the identical synchronization solution is the same in each of the three studied networks of delay-coupled elements. When allowing for a variable oscillation amplitude, the delay can induce amplitude instabilities. We provide analytical proof that, in case of two mutually coupled elements, the onset of an amplitude instability always results in antiphase oscillations, leading to a leader-laggard behavior in the chaotic regime. Adding self-feedback with the same strength and delay as the coupling stabilizes the system in the transverse direction and, thus, promotes the onset of identically synchronized behavior.     

To optimal elasticity of adhesives mimicking gecko foot-hairs

Artificial structure of a plate with elastic fibers interacting with rough fractal surface by Van der Waals forces is simulated numerically to find an optimal relation between the system parameters. The force balance equations are solved numerically for different values of elastic constant and variable surface roughness. An optimal elasticity is found to provide maximum cohesion force between the plate and surface. It is shown that high flexibility of the fibers is not always good to efficiency of the system, artificial adhesives must be made from stiff enough polymers. If the ellasticity is close to an optimum, the force is almost constant at a wide interval of the surface roughness. It is desirable to make system adaptive to wide spectrum of applications.     

Rayleigh-Benard convection in a vertically oscillated fluid layer

We report on the first quantitative observations of convection in a fluid layer driven by both heating from below and vertical sinusoidal oscillation. Just above onset, convection patterns are modulated either harmonically or subharmonically to the drive frequency. Single-frequency patterns exhibit nearly solid-body rotations with harmonic and subharmonic states always rotating in opposite directions. Flows with both harmonic and subharmonic responses are found near a codimension-two point, yielding novel coexisting patterns with symmetries not found in either single-frequency states. Predictions from linear stability analysis of the onset Rayleigh and wave numbers compare well with experiment, and phase boundaries for coexisting patterns track single-frequency marginal stability curves.     

Coloring random graphs

We study the graph coloring problem over random graphs of finite average connectivity c. Given a number q of available colors, we find that graphs with low connectivity admit almost always a proper coloring, whereas graphs with high connectivity are uncolorable. Depending on q, we find the precise value of the critical average connectivity c(q). Moreover, we show that below c(q) there exists a clustering phase c in [c(d),c(q)] in which ground states spontaneously divide into an exponential number of clusters and where the proliferation of metastable states is responsible for the onset of complexity in local search algorithms.     

Effect of masker-fringe onset asynchrony on overshoot (L)

The study examines how overshoot is influenced by masker-signal onset asynchrony when the masker contains frequencies above or below the signal frequency. Masked thresholds were measured for a 2-ms tone at 5 kHz. The measurements were made in a reference condition with a narrow center-band (CB) noise masker (4590-5464 Hz), and in conditions with either a low-fringe (1900-4590 Hz) or a high-fringe noise band (5500-11 000 Hz) added to the CB. The signal always came on 2 ms after the onset of the CB. The time interval, between fringe and signal onsets varied from -98 ms (signal onset before fringe onset) to +502 ms (signal onset after fringe onset). Results show that overshoot is largest, 8-11 dB, for a high fringe with onset occurring between 8 ms before the signal onset and 12 ms after it. Thus, pronounced overshoot is observed even when the high fringe is gated on after the signal's offset. Low fringes produce no more than 4 dB of overshoot, much less than high fringes produce. The finding of pronounced overshoot elicited by a high fringe presented shortly after the end of the signal suggests that overshoot is governed, at least in part, by central mechanisms.     

Pastes: lubricated and cohesive granular media

We analyze, in the light of experiments, a few typical aspects of the rheological or mechanical behavior of pastes, defined as dense and liquid-saturated assemblies of grains, with or without physical–chemical interactions. Emphasis is placed on the consequences of jamming, which distinguishes pastes from concentrated suspensions, contact lubrication, which distinguishes pastes from dry granular media, and cohesion. The points addressed are the following: the onset of flow, the contribution of friction in the yield stress, solid–liquid segregation and compaction, adhesion (tackiness) and cohesive rupture. To cite this article: H. Van Damme et al., C. R. Physique 3 (2002) 229–238.     

Bifurcation analysis of a normal form for excitable media: are stable dynamical alternans on a ring possible?

We present a bifurcation analysis of a normal form for traveling waves in one-dimensional excitable media. The normal form that has been recently proposed on phenomenological grounds is given in the form of a differential delay equation. The normal form exhibits a symmetry-preserving Hopf bifurcation that may coalesce with a saddle node in a Bogdanov-Takens point, and a symmetry-breaking spatially inhomogeneous pitchfork bifurcation. We study here the Hopf bifurcation for the propagation of a single pulse in a ring by means of a center manifold reduction, and for a wave train by means of a multiscale analysis leading to a real Ginzburg-Landau equation as the corresponding amplitude equation. Both the center manifold reduction and the multiscale analysis show that the Hopf bifurcation is always subcritical independent of the parameters. This may have links to cardiac alternans, which have so far been believed to be stable oscillations emanating from a supercritical bifurcation. We discuss the implications for cardiac alternans and revisit the instability in some excitable media where the oscillations had been believed to be stable. In particular, we show that our condition for the onset of the Hopf bifurcation coincides with the well known restitution condition for cardiac alternans.     

Negative filament tension at high excitability in a model of cardiac tissue

One of the fundamental mechanisms for the onset of turbulence in 3D excitable media is negative filament tension. Thus far, negative tension has always been obtained in media under low excitability. For this reason, its application to normal (nonischemic) cardiac tissue has been questionable, as such cardiac turbulence typically occurs at high excitability. Here, we report expansion of scroll rings (low curvature negative filament tension) in a medium with high excitability by numerical integration of the Luo-Rudy model of cardiac tissue. We discuss the relation between negative tension and the meandering of 2D spiral waves and the possible applications to cardiac modeling.     

Systematics of coulomb-nuclear interference: Implications for reliable measurement of the reorientation effect

Data are presented which show an inverse correlation between Coulomb excitation probability and the nuclear separation corresponding to onset of Coulomb-nuclear interference. They demonstrate that the safe energy for reorientation effect measurements should always be determined experimentally.     

On the use of corrected cohesion energies in model computations of transition metal properties: The case of Pt–Rh cluster compositional structures

Experimental cohesive energies were quite often used as bulk energies in semi-empirical or empirical modeling of transition metal and alloy properties (e.g. in TB-SMA, the EAM, the bond order simulation (BOS) model, etc.), thus ignoring the free-atom spin-polarizations and promotion energy contributions. The importance of employing corrected cohesion energy in avoiding erroneous results is emphasized, especially for alloys with similar cohesion energies of the constituents. We demonstrate the effect of the correction in the prediction of equilibrium compositional structures and thermodynamical properties of cuboctahedral 55 atom Pt–Rh nanoclusters.     

湿颗粒堆力学特性的离散元法模拟研究

利用基于线性黏聚接触模型的离散元法对不同颗粒系统的堆积过程进行了数值模拟研究,分析了颗粒形状和湿颗粒间液桥力对颗粒堆积形态的影响机理,获得了球形和块状湿颗粒堆基底表面所受的法向力以及堆中颗粒间的法向力和切向力"中心凹陷"式的分布规律,讨论了颗粒形状和黏聚能量密度对基底表面作用力和颗粒间作用力的影响.研究结果表明,颗粒形状和液桥力对颗粒堆的堆积形态具有显著的影响.堆积角随着黏聚能量密度的增加而增大,并且相同条件下的块状颗粒堆积角大于球形颗粒.颗粒形状和黏聚能量密度对基底表面所受作用力和堆中颗粒间的作用力变化及最大幅值均有影响作用.当黏聚能量密度值逐渐增大时,颗粒堆的作用力最大幅值均逐渐增大,并且块状颗粒堆的作用力最大幅值大于球形颗粒堆.当黏聚能量密度值过大时,颗粒堆力学特性更加复杂,液桥力对颗粒堆积特性的影响作用大于颗粒形状的影响.     

Pore Stabilization in Cohesive Granular Systems

Cohesive powders tend to form porous aggregates which can be compacted by applying an external pressure. This process is modelled using the Contact Dynamics method supplemented with a cohesion law and rolling friction. Starting with ballistic deposits of varying density, we investigate how the porosity of the compacted sample depends on the cohesion strength and the friction coefficients. This allows to explain different pore stabilization mechanisms. The final porosity depends on the cohesion force scaled by the external pressure and on the lateral distance between branches of the ballistic deposit. Even if cohesion is switched off, pores can be stabilized by Coulomb friction alone. This effect is weak for round particles, as long as the friction coefficient is smaller than 1. However, for non-spherical particles the effect is much stronger.     

Interarticulator programming in VCV sequences: lip and tongue movements

This study examined the temporal phasing of tongue and lip movements in vowel-consonant-vowel sequences where the consonant is a bilabial stop consonant /p, b/ and the vowels one of /i, a, u/; only asymmetrical vowel contexts were included in the analysis. Four subjects participated. Articulatory movements were recorded using a magnetometer system. The onset of the tongue movement from the first to the second vowel almost always occurred before the oral closure. Most of the tongue movement trajectory from the first to the second vowel took place during the oral closure for the stop. For all subjects, the onset of the tongue movement occurred earlier with respect to the onset of the lip closing movement as the tongue movement trajectory increased. The influence of consonant voicing and vowel context on interarticulator timing and tongue movement kinematics varied across subjects. Overall, the results are compatible with the hypothesis that there is a temporal window before the oral closure for the stop during which the tongue movement can start. A very early onset of the tongue movement relative to the stop closure together with an extensive movement before the closure would most likely produce an extra vowel sound before the closure.     

Spin polarization in V(001) slabs

We discuss the onset of layered antiferromagnetic structure in very thin V(001) slabs in terms of the exchange integral J. We use a self-consistent real-space tight-binding method in the unrestricted Hartree-Fock approximation to the Hubbard Hamiltonian. Antiferromagnetic structures occur more readily, i.e. at smaller J values, than ferromagnetic structures. When both paramagnetic and antiferromagnetic solutions are present (for a J value greater than a critical value J_c), the layered antiferromagnetic solutions are always stable. The bilayer is found to be antiferromagnetically polarized; for three layer slabs two types of antiferromagnetic solution are obtained. Our results display the variety of possible magnetic behavior in metallic films and give some insight into the controversial situation on V(001) surface.     

Working gases in thermoacoustic engines.

The best working gases for thermoacoustic refrigeration have high ratios of specific heats and low Prandtl numbers. These properties can be optimized by the use of a mixture of light and heavy noble gases. In this paper it is shown that light noble gas-heavy polyatomic gas mixtures can result in useful working gases. In addition, it is demonstrated that the onset temperature of a heat driven prime mover can be minimized with a gas with large Prandtl number and small ratio of specific heats. The gas properties must be optimized for the particular application of thermoacoustics; it cannot be assumed that high specific heat ratio and low Prandtl number are always desirable.     

The dynamics of multiparticle collisions in motion of a granular material

We consider the complex problem of how to calculate particle motions taking into account multiparticle collisions. Multiparticle contacts occur when a particle collides with neighbouring particles, so that those contacts have a direct influence on each other. We will focus on the molecular dynamics method. Particularly, we will analyse what happens in cohesive materials during multiparticle contacts. We investigated the expression of repulsive force formulated under fractional calculus which is able to control dynamically the transfer and dissipation of energy in granular media. Such approach allows to perform simulations of arbitrary multiparticle collisions and also granular cohesion dynamics.     

B改善单晶和多晶Ni3Al合金力学性能的微观机制

通过测量Ｂ含量从０．００至２．２２ａｔ％的单晶和多晶Ｎｉ₃Ａｌ合金的正电子寿命谱，研究了单晶和多晶Ｎｉ₃Ａｌ合金中的微观缺陷和电子结构。结果表明，多晶Ｎｉ₃Ａｌ合金晶界中存在着开空间大于空位的缺陷。晶界缺陷处参与形成Ｎｉ－Ｎｉ和Ｎｉ－Ａｌ键的价电子浓度比基体或位错处的低，晶界是结合力弱化区域。偏聚到Ｎｉ₃Ａｌ合金缺陷上的Ｂ与缺陷处的Ｎｉ或Ａｌ原子形成强的共价键而增强了这些地方的结合力。以间隙方式固溶到Ｎｉ_{3< 关键词：}