Taper-free and vertically oriented Ge nanowires on Ge/Si substrates grown by a two-temperature process

Taper-free and vertically oriented Ge nanowires were grown on Si (111) substrates by chemical vapor deposition with Au nanoparticle catalysts. To achieve vertical nanowire growth on the highly lattice mismatched Si substrate, a thin Ge buffer layer was first deposited, and to achieve taper-free nanowire growth, a two-temperature process was employed. The two-temperature process consisted of a brief initial base growth step at high temperature followed by prolonged growth at lower temperature. Taper-free and defect-free Ge nanowires grew successfully even at 270 °C, which is 90 °C lower than the bulk eutectic temperature. The yield of vertical and taper-free nanowires is over 90%, comparable to that of vertical but tapered nanowires grown by the conventional one-temperature process. This method is of practical importance and can be reliably used to develop novel nanowire-based devices on relatively cheap Si substrates. Additionally, we observed that the activation energy of Ge nanowire growth by the two-temperature process is dependent on Au nanoparticle size. The low activation energy (∼5 kcal/mol) for 30 and 50 nm diameter Au nanoparticles suggests that the decomposition of gaseous species on the catalytic Au surface is a rate-limiting step. A higher activation energy (∼14 kcal/mol) was determined for 100 nm diameter Au nanoparticles which suggests that larger Au nanoparticles are partially solidified and that growth kinetics become the rate-limiting step. © 2011 American Chemical Society.

Tests of an adaptive QM/MM calculation on free energy profiles of chemical reactions in solution.

We present reaction free energy calculations using the adaptive buffered force mixing quantum mechanics/molecular mechanics (bf-QM/MM) method. The bf-QM/MM method combines nonadaptive electrostatic embedding QM/MM calculations with extended and reduced QM regions to calculate accurate forces on all atoms, which can be used in free energy calculation methods that require only the forces and not the energy. We calculate the free energy profiles of two reactions in aqueous solution: the nucleophilic substitution reaction of methyl chloride with a chloride anion and the deprotonation reaction of the tyrosine side chain. We validate the bf-QM/MM method against a full QM simulation, and show that it correctly reproduces both geometrical properties and free energy profiles of the QM model, while the electrostatic embedding QM/MM method using a static QM region comprising only the solute is unable to do so. The bf-QM/MM method is not explicitly dependent on the details of the QM and MM methods, so long as it is possible to compute QM forces in a small region and MM forces in the rest of the system, as in a conventional QM/MM calculation. It is simple, with only a few parameters needed to control the QM calculation sizes, and allows (but does not require) a varying and adapting QM region which is necessary for simulating solutions.

Free energy surface reconstruction from umbrella samples using Gaussian process regression

We demonstrate how the Gaussian process regression approach can be used to efficiently reconstruct free energy surfaces from umbrella sampling simulations. By making a prior assumption of smoothness and taking account of the sampling noise in a consistent fashion, we achieve a significant improvement in accuracy over the state of the art in two or more dimensions or, equivalently, a significant cost reduction to obtain the free energy surface within a prescribed tolerance in both regimes of spatially sparse data and short sampling trajectories. Stemming from its Bayesian interpretation the method provides meaningful error bars without significant additional computation. A software implementation is made available on www.libatoms.org.

Free energy surface reconstruction from umbrella samples using Gaussian process regression II: Multiple collective variables

We demonstrate how a prior assumption of smoothness can be used to enhance the reconstruction of free energy profiles from multiple umbrella sampling simulations using the Bayesian Gaussian process regression approach. The method we derive allows the concurrent use of histograms and free energy gradients and can easily be extended to include further data. In Part I we review the necessary theory and test the method for one collective variable. We demonstrate improved performance with respect to the weighted histogram analysis method and obtain meaningful error bars without any significant additional computation. In Part II we consider the case of multiple collective variables and compare to a reconstruction using least squares fitting of radial basis functions. We find substantial improvements in the regimes of spatially sparse data or short sampling trajectories. A software implementation is made available on www.libatoms.org.

Estimation of the detection probability for Yangtze finless porpoises (Neophocaena phocaenoides asiaeorientalis) with a passive acoustic method

Yangtze finless porpoises were surveyed by using simultaneous visual and acoustical methods from 6 November to 13 December 2006. Two research vessels towed stereo acoustic data loggers, which were used to store the intensity and sound source direction of the high frequency sonar signals produced by finless porpoises at detection ranges up to 300 m on each side of the vessel. Simple stereo beam forming allowed the separation of distinct biosonar sound source, which enabled us to count the number of vocalizing porpoises. Acoustically, 204 porpoises were detected from one vessel and 199 from the other vessel in the same section of the Yangtze River. Visually, 163 and 162 porpoises were detected from two vessels within 300 m of the vessel track. The calculated detection probability using acoustic method was approximately twice that for visual detection for each vessel. The difference in detection probabilities between the two methods was caused by the large number of single individuals that were missed by visual observers. However, the sizes of large groups were underestimated by using the acoustic methods. Acoustic and visual observations complemented each other in the accurate detection of porpoises. The use of simple, relatively inexpensive acoustic monitoring systems should enhance population surveys of free-ranging, echolocating odontocetes. (C) 2008 Acoustical Society of America.

Material point method for coupled hydromechanical problems

This paper describes a new formulation of the material point method (MPM) for solving coupled hydromechanical problems of fluid-saturated soil subjected to large deformation. A soil-pore fluid coupled MPM algorithm based on Biot's mixture theory is proposed for solving hydromechanical interaction problems that include changes in water table location with time. The accuracy of the proposed method is examined by comparing the results of the simulation of a one-dimensional consolidation test with the corresponding analytical solution. A sensitivity analysis of the MPM parameters used in the proposed method is carried out for examining the effect of the number of particles per mesh and mesh size on solution accuracy. For demonstrating the capability of the proposed method, a physical model experiment of a large-scale levee failure by seepage is simulated. The behavior of the levee model with time-dependent changes in water table matches well to the experimental observations. The mechanisms of seepage-induced failure are discussed by examining the pore-water pressures, as well as the effective stresses computed from the simulations © 2013 American Society of Civil Engineers.

Binder free three-dimensional sulphur/few-layer graphene foam cathode with enhanced high-rate capability for rechargeable lithium sulphur batteries.

A novel ultra-lightweight three-dimensional (3-D) cathode system for lithium sulphur (Li-S) batteries has been synthesised by loading sulphur on to an interconnected 3-D network of few-layered graphene (FLG) via a sulphur solution infiltration method. A free-standing FLG monolithic network foam was formed as a negative of a Ni metallic foam template by CVD followed by etching away of Ni. The FLG foam offers excellent electrical conductivity, an appropriate hierarchical pore structure for containing the electro-active sulphur and facilitates rapid electron/ion transport. This cathode system does not require any additional binding agents, conductive additives or a separate metallic current collector thus decreasing the weight of the cathode by typically ∼20-30 wt%. A Li-S battery with the sulphur-FLG foam cathode shows good electrochemical stability and high rate discharge capacity retention for up to 400 discharge/charge cycles at a high current density of 3200 mA g(-1). Even after 400 cycles the capacity decay is only ∼0.064% per cycle relative to the early (e.g. the 5th cycle) discharge capacity, while yielding an average columbic efficiency of ∼96.2%. Our results indicate the potential suitability of graphene foam for efficient, ultra-light and high-performance batteries.

Estimated detection distance of a baiji's (Chinese river dolphin, Lipotes vexillifer) whistles using a passive acoustic survey method

Source levels and phonation intervals of whistles produced by a free-ranging baiji (Chinese river dolphin) were measured in the seminatural reserve of Shishou in Hubei, China. A total of 43 whistles were recorded over 12 recording sessions. The mean dominant frequency (the frequency at the highest energy) was 5.7 kHz (s.d.=0.67). The calculated source level was 143.2 dB rms re 1 mu Pa (s.d.=5.8). Most phonation intervals were shorter than 460 s, and the average interval was 205 s (s.d. = 254). Theoretical detection range of baiji's whistle was 6600 m at the present study site, but it could reduce a couple of hundred meters in practical noisy situation in the Yangtze River. Sporadic phonation (205 s interval on average) with relatively faint signal of baiji was considered, to be difficult to be detected by a towing hydrophone system. Stationed monitoring or slow speed towing of hydrophones along the river current is recommended. (c) 2006 Acoustical Society of America.

A passive acoustic monitoring method applied to observation and group size estimation of finless porpoises

The present study aimed at determining the detection capabilities of an acoustic observation system to recognize porpoises under local riverine conditions and compare the results with sighting observations. Arrays of three to five acoustic data loggers were stationed across the main channel of the Tian-e-zhou Oxbow of China's Yangtze River at intervals of 100-150 m to record sonar. signals of free-ranging finless porpoises (Neophocaena phocaenoides). Acoustic observations, concurrent with visual observations, were conducted at two occasions on 20-22 October 2003 and 17-19 October 2004. During a total of 42 h of observation, 316 finless porpoises were sighted and 7041 sonar signals were recorded by loggers. The acoustic data loggers recorded ultrasonic signals of porpoises clearly, and detected the presence of porpoises with a correct detection level of 77.6% and a false alarm level of 5.8% within an effective distance of 150 m. Results indicated that the stationed passive acoustic observation method was effective in detecting the presence of porpoises and showed potential in estimating the group size. A positive linear correlation between the number of recorded signals and the group size of sighted porpoises was indicated, although it is faced with some uncertainty and requires further investigation. (C) 2005 Acoustical Society of America.

An energy-efficient hopping robot based on free vibration of a curved beam

This paper explores a design strategy of hopping robots, which makes use of free vibration of an elastic curved beam. In this strategy, the leg structure consists of a specifically shaped elastic curved beam and a small rotating mass that induces free vibration of the entire robot body. Although we expect to improve energy efficiency of locomotion by exploiting the mechanical dynamics, it is not trivial to take advantage of the coupled dynamics between actuation and mechanical structures for the purpose of locomotion. From this perspective, this paper explains the basic design principles through modeling, simulation, and experiments of a minimalistic hopping robot platform. More specifically, we show how to design elastic curved beams for stable hopping locomotion and the control method by using unconventional actuation. In addition, we also analyze the proposed design strategy in terms of energy efficiency and discuss how it can be applied to the other forms of legged robot locomotion. © 1996-2012 IEEE.

Chirp-free optical modulation using a silicon push-pull coupling microring

We propose a silicon ring-based optical modulation method to perform chirp-free optical modulations. In this scheme, we locate the light to be modulated at the resonance of the ring and tune the coupling coefficient between the ring and the straight waveguide by using a push-pull coupling structure. The chirp-free phase modulation can be achieved by varying the coupling coefficient in a large range, which can modify the coupling condition of the ring such that the input light experiences an abrupt phase shift of pi at the output. If the coupling coefficient is adjusted in a small range such that the coupling condition of the ring is kept unchanged, only the intensity of the light will be modulated. This leads to chirp-free intensity modulation. Our simulations performed at 10 Gbits/s confirm the feasibility of the proposal. (C) 2009 Optical Society of America

Growth of crack-free GaN films on Si(111) substrate by using Al-rich AlN buffer layer

GaN epilayers were grown on Si(111) substrate by metalorganic chemical vapor deposition. By using the Al-rich AlN buffer which contains Al beyond stoichiometry, crack-free GaN epilayers with 1 mum thickness were obtained. Through x-ray diffraction (XRD) and secondary ion mass spectroscopy analyses, it was found that a lot of Al atoms have diffused into the under part of the GaN epilayer from the Al-rich AlN buffer, which results in the formation of an AlxGa1-xN layer at least with 300 nm thickness in the 1 mum thick GaN epilayer. The Al fraction x was estimated by XRD to be about 2.5%. X-ray photoelectron spectroscopy depth analysis was also applied to investigate the stoichiometry in the Al-rich buffer before GaN growth. It is suggested that the underlayer AlxGa1-xN originated from Al diffusion probably provides a compressive stress to the upper part of the GaN epilayer, which counterbalances a part of tensile stress in the GaN epilayer during cooling down and consequently reduces the cracks of the film effectively. The method using the Al diffusion effect to form a thick AlGaN layer is really feasible to achieve the crack-free GaN films and obtain a high crystal quality simultaneously. (C) 2004 American Institute of Physics.

Comparison of free spectral range and quality factor for two-dimensional square and circular microcavities

Free spectral range of whispering-gallery (WG)-like modes in a two-dimensional (2D) square microcavity is found to be twice that in a 2D circular microcavity. The quality factor of the WG-like mode with the low mode number in a 2D square microcavity, calculated by the finite-difference time-domain (FDTD) technique and the Pade approximation method, is found to exceed that of the WG mode in 2D circular microcavity with the same cavity dimension and close mode wavelength.

Crack-free GaN/Si(111) epitaxial layers grown with InAlGaN alloy as compliant interlayer by metalorganic chemical vapor deposition

A new method is demonstrated to be effective in reducing mismatch-induced tensile stress and suppressing the formation of cracks by inserting InAlGaN interlayers during the growth of GaN upon Si (1 1 1) substrate. Compared with GaN film without quaternary interlayer, GaN layer grown on InAlGaN compliant layers shows a five times brighter integrated PL intensity and a (0 0 0 2) High-resolution X-ray diffraction (HRXRD) curve width of 18 arcmin. Its chi(min), derived from Rutherford backscattering spectrometry (RBS), is about 2.0%, which means that the crystalline quality of this layer is very good. Quaternary InAlGaN layers, which are used as buffer layers firstly, can play a compliant role to endure the large mismatch-induced stress and reduce cracks during the growth of GaN epitaxy. The mechanisms leading to crack density reduction are investigated and results show that the phase immiscibility and the weak In-N bond make interlayer to offer tenability in the lattice parameters and release the thermal stress. (c) 2005 Elsevier B.V. All rights reserved.

A method for analyzing the coupling of 3-D tapered rib waveguides with fibers

The fields in 3-dimensional tapered waveguides are unstable compared with the fields in the straight waveguides. In the case of waveguide-to-fiber coupling and fiber-to-waveguide coupling, a sequence of short straight waveguides has been modeled to approximate the 3-dimensional tapered waveguide; and the unstable incident and reflected fields, as well as their derivatives, were determined by the beam propagation method(BPM). Then free space radiation mode(FSRM) was employed to calculate the reflected and transmitted powers. Analysis results of the coupling of fiber with silicon-on-insulator(SOI) tapered rib waveguides showed the feasibility of the method.