Development of a Classical Force Field for the Oxidised Si Surface: Application to Hydrophilic Wafer Bonding

We have developed a classical two- and three-body interaction potential to simulate the hydroxylated, natively oxidised Si surface in contact with water solutions, based on the combination and extension of the Stillinger-Weber potential and of a potential originally developed to simulate SiO2 polymorphs. The potential parameters are chosen to reproduce the structure, charge distribution, tensile surface stress and interactions with single water molecules of a natively oxidised Si surface model previously obtained by means of accurate density functional theory simulations. We have applied the potential to the case of hydrophilic silicon wafer bonding at room temperature, revealing maximum room temperature work of adhesion values for natively oxidised and amorphous silica surfaces of 97 mJ/m2 and 90mJ/m2, respectively, at a water adsorption coverage of approximately 1 monolayer. The difference arises from the stronger interaction of the natively oxidised surface with liquid water, resulting in a higher heat of immersion (203 mJ/m2 vs. 166 mJ/m2), and may be explained in terms of the more pronounced water structuring close to the surface in alternating layers of larger and smaller density with respect to the liquid bulk. The computed force-displacement bonding curves may be a useful input for cohesive zone models where both the topographic details of the surfaces and the dependence of the attractive force on the initial surface separation and wetting can be taken into account

Performance and Cost Assessment of Machine Learning Interatomic Potentials.

Machine learning of the quantitative relationship between local environment descriptors and the potential energy surface of a system of atoms has emerged as a new frontier in the development of interatomic potentials (IAPs). Here, we present a comprehensive evaluation of machine learning IAPs (ML-IAPs) based on four local environment descriptors-atom-centered symmetry functions (ACSF), smooth overlap of atomic positions (SOAP), the spectral neighbor analysis potential (SNAP) bispectrum components, and moment tensors-using a diverse data set generated using high-throughput density functional theory (DFT) calculations. The data set comprising bcc (Li, Mo) and fcc (Cu, Ni) metals and diamond group IV semiconductors (Si, Ge) is chosen to span a range of crystal structures and bonding. All descriptors studied show excellent performance in predicting energies and forces far surpassing that of classical IAPs, as well as predicting properties such as elastic constants and phonon dispersion curves. We observe a general trade-off between accuracy and the degrees of freedom of each model and, consequently, computational cost. We will discuss these trade-offs in the context of model selection for molecular dynamics and other applications

Presence of Many Stable Nonhomogeneous States in an Inertial Car-Following Model

A new single lane car following model of traffic flow is presented. The model is inertial and free of collisions. It demonstrates experimentally observed features of traffic flow such as the existence of three regimes: free, fluctuative (synchronized) and congested (jammed) flow; bistability of free and fluctuative states in a certain range of densities, which causes the hysteresis in transitions between these states; jumps in the density-flux plane in the fluctuative regime and gradual spatial transition from synchronized to free flow. Our model suggests that in the fluctuative regime there exist many stable states with different wavelengths, and that the velocity fluctuations in the congested flow regime decay approximately according to a power law in time.Comment: 4 pages, 4 figure

Electronic structure of superconducting graphite intercalate compounds: The role of the interlayer state

Although not an intrinsic superconductor, it has been long--known that, when intercalated with certain dopants, graphite is capable of exhibiting superconductivity. Of the family of graphite--based materials which are known to superconduct, perhaps the most well--studied are the alkali metal--graphite intercalation compounds (GIC) and, of these, the most easily fabricated is the C${}_8$K system which exhibits a transition temperature $\bm{T_c\simeq 0.14}$K. By increasing the alkali metal concentration (through high pressure fabrication techniques), the transition temperature has been shown to increase to as much as $\bm 5$K in C${}_2$Na. Lately, in an important recent development, Weller \emph{et al.} have shown that, at ambient conditions, the intercalated compounds \cyb and \cca exhibit superconductivity with transition temperatures $\bm{T_c\simeq 6.5}$K and $\bm{11.5}$K respectively, in excess of that presently reported for other graphite--based compounds. We explore the architecture of the states near the Fermi level and identify characteristics of the electronic band structure generic to GICs. As expected, we find that charge transfer from the intercalant atoms to the graphene sheets results in the occupation of the $\bm\pi$--bands. Yet, remarkably, in all those -- and only those -- compounds that superconduct, we find that an interlayer state, which is well separated from the carbon sheets, also becomes occupied. We show that the energy of the interlayer band is controlled by a combination of its occupancy and the separation between the carbon layers.Comment: 4 Figures. Please see accompanying experimental manuscript "Superconductivity in the Intercalated Graphite Compounds C6Yb and C6Ca" by Weller et a

Pairing symmetry of superconducting graphene

The possibility of intrinsic superconductivity in alkali-coated graphene monolayers has been recently suggested theoretically. Here, we derive the possible pairing symmetries of a carbon honeycomb lattice and discuss their phase diagram. We also evaluate the superconducting local density of states (LDOS) around an isolated impurity. This is directly related to scanning tunneling microscopy experiments, and may evidence the occurrence of unconventional superconductivity in graphene.Comment: Eur. Phys. J. B, to appea

Superconductivity in the Intercalated Graphite Compounds C6Yb and C6Ca

In this letter we report the discovery of superconductivity in the isostructural graphite intercalation compounds C6Yb and C6Ca, with transition temperatures of 6.5K and 11.5K respectively. A structural characterisation of these compounds shows them to be hexagonal layered systems in the same class as other graphite intercalates. If we assume that all the outer s-electrons are transferred from the intercalant to the graphite sheets, then the charge transfer in these compounds is comparable to other superconducting graphite intercalants such as C8K 1,2 . However, the superconducting transition temperatures of C6Yb and C6Ca are up to two orders of magnitude greater. Interestingly, superconducting upper critical field studies and resistivity measurements suggest that these compounds are significantly more isotropic than pure graphite. This is unexpected as the effect of introducing the intercalant is to move the graphite layer further apart.Comment: 2 Figures. Please see accompanying theoretical manuscript, "Electronic Structure of the Superconducting Graphite Intercalates" by Csanyi et al., cond-mat/050356

Traffic and Related Self-Driven Many-Particle Systems

Since the subject of traffic dynamics has captured the interest of physicists, many astonishing effects have been revealed and explained. Some of the questions now understood are the following: Why are vehicles sometimes stopped by so-called ``phantom traffic jams'', although they all like to drive fast? What are the mechanisms behind stop-and-go traffic? Why are there several different kinds of congestion, and how are they related? Why do most traffic jams occur considerably before the road capacity is reached? Can a temporary reduction of the traffic volume cause a lasting traffic jam? Under which conditions can speed limits speed up traffic? Why do pedestrians moving in opposite directions normally organize in lanes, while similar systems are ``freezing by heating''? Why do self-organizing systems tend to reach an optimal state? Why do panicking pedestrians produce dangerous deadlocks? All these questions have been answered by applying and extending methods from statistical physics and non-linear dynamics to self-driven many-particle systems. This review article on traffic introduces (i) empirically data, facts, and observations, (ii) the main approaches to pedestrian, highway, and city traffic, (iii) microscopic (particle-based), mesoscopic (gas-kinetic), and macroscopic (fluid-dynamic) models. Attention is also paid to the formulation of a micro-macro link, to aspects of universality, and to other unifying concepts like a general modelling framework for self-driven many-particle systems, including spin systems. Subjects such as the optimization of traffic flows and relations to biological or socio-economic systems such as bacterial colonies, flocks of birds, panics, and stock market dynamics are discussed as well.Comment: A shortened version of this article will appear in Reviews of Modern Physics, an extended one as a book. The 63 figures were omitted because of storage capacity. For related work see http://www.helbing.org

Top 10 International Priorities for Physical Fitness Research and Surveillance Among Children and Adolescents: A Twin-Panel Delphi Study

Background The measurement of physical fitness has a history that dates back nearly 200 years. Recently, there has been an increase in international research and surveillance on physical fitness creating a need for setting international priorities that could help guide future efforts. Objective This study aimed to produce a list of the top 10 international priorities for research and surveillance on physical fitness among children and adolescents. Methods Using a twin-panel Delphi method, two independent panels consisting of 46 international experts were identified (panel 1 = 28, panel 2 = 18). The panel participants were asked to list up to five priorities for research or surveillance (round 1), and then rated the items from their own panel on a 5-point Likert scale of importance (round 2). In round 3, experts were asked to rate the priorities identified by the other panel. Results There was strong between-panel agreement (panel 1: rs = 0.76, p rs = 0.77, p Conclusions The priorities identified in this study provide guidance for future international collaborations and research efforts on the physical fitness of children and adolescents over the next decade and beyond.</p