The parameter space of graphene chemical vapor deposition on polycrystalline Cu

A systematic study of the parameter space of graphene chemical vapor deposition (CVD) on polycrystalline Cu foils is presented, aiming at a more fundamental process rationale in particular regarding the choice of carbon precursor and mitigation of Cu sublimation. CH 4 as precursor requires H 2 dilution and temperatures ≥1000 °C to keep the Cu surface reduced and yield a high-quality, complete monolayer graphene coverage. The H 2 atmosphere etches as-grown graphene; hence, maintaining a balanced CH 4/H 2 ratio is critical. Such balance is more easily achieved at low-pressure conditions, at which however Cu sublimation reaches deleterious levels. In contrast, C 6H 6 as precursor requires no reactive diluent and consistently gives similar graphene quality at 100-150 °C lower temperatures. The lower process temperature and more robust processing conditions allow the problem of Cu sublimation to be effectively addressed. Graphene formation is not inherently self-limited to a monolayer for any of the precursors. Rather, the higher the supplied carbon chemical potential, the higher the likelihood of film inhomogeneity and primary and secondary multilayer graphene nucleation. For the latter, domain boundaries of the inherently polycrystalline CVD graphene offer pathways for a continued carbon supply to the catalyst. Graphene formation is significantly affected by the Cu crystallography; i.e., the evolution of microstructure and texture of the catalyst template form an integral part of the CVD process. © 2012 American Chemical Society.

Automatic construction and natural-language description of nonparametric regression models

Copyright © 2014, Association for the Advancement of Artificial Intelligence (www.aaai.org). All rights reserved. This paper presents the beginnings of an automatic statistician, focusing on regression problems. Our system explores an open-ended space of statistical models to discover a good explanation of a data set, and then produces a detailed report with figures and natural- language text. Our approach treats unknown regression functions non- parametrically using Gaussian processes, which has two important consequences. First, Gaussian processes can model functions in terms of high-level properties (e.g. smoothness, trends, periodicity, changepoints). Taken together with the compositional structure of our language of models this allows us to automatically describe functions in simple terms. Second, the use of flexible nonparametric models and a rich language for composing them in an open-ended manner also results in state- of-the-art extrapolation performance evaluated over 13 real time series data sets from various domains.

A study of the configurations of boron in silicon using an empirical approach

The configuration space of boron in silicon has been investigated using an empirical potential approach. This study indicates that energetically favourable configurations consist of a number of three-fold coordinated split interstitials. A configuration consisting of a four-fold boron-interstitial in combination with a two-fold silicon is found to be perfectly aligned in the <111> direction. This configuration in the positive charge state is a possibility for the boron interstitial related defect found via EPR and DLTS. © 1994.

Efficient sampling of atomic configurational spaces.

We describe a method to explore the configurational phase space of chemical systems. It is based on the nested sampling algorithm recently proposed by Skilling (AIP Conf. Proc. 2004, 395; J. Bayesian Anal. 2006, 1, 833) and allows us to explore the entire potential energy surface (PES) efficiently in an unbiased way. The algorithm has two parameters which directly control the trade-off between the resolution with which the space is explored and the computational cost. We demonstrate the use of nested sampling on Lennard-Jones (LJ) clusters. Nested sampling provides a straightforward approximation for the partition function; thus, evaluating expectation values of arbitrary smooth operators at arbitrary temperatures becomes a simple postprocessing step. Access to absolute free energies allows us to determine the temperature-density phase diagram for LJ cluster stability. Even for relatively small clusters, the efficiency gain over parallel tempering in calculating the heat capacity is an order of magnitude or more. Furthermore, by analyzing the topology of the resulting samples, we are able to visualize the PES in a new and illuminating way. We identify a discretely valued order parameter with basins and suprabasins of the PES, allowing a straightforward and unambiguous definition of macroscopic states of an atomistic system and the evaluation of the associated free energies.

The effect of surface hardening on the elastic shakedown of elliptical contacts

The effect of varying both the aspect ratio and the coefficient of friction of contacts with elliptical geometry on their elastic shakedown performance has been examined theoretically for surfaces with two types of subsurface hardness or strength profiles. In stepwise hardening the hard layer is of uniform strength while in linear hardening its strength reduces from a maximum at the surface to that of the core at the base of the hardened layer. The shakedown load is expressed as the ratio of the maximum Hertzian pressure to the strength of the core material. As the depth of hardening, expressed as a multiple of the elliptical semi-axis, is increased so the potential shakedown load increases from a level that is appropriate to a uniform half-space of unhardened material to a value reflecting the hardness of the surface and near-surface material. In a step-hardened material, the shakedown limit for a surface 'pummelled' by the passage of a sequence of such loads reaches a cut-off or plateau value, which cannot be exceeded by further increases in hardening depth irrespective of the value of the friction coefficient. For a linear-hardened material the corresponding plateau is approached asymptotically. The work confirms earlier results on the upper bounds on shakedown of both point and line contacts and provides numerical values of shakedown loads for intermediate geometries. In general, the case depth required to achieve a given shakedown limit reduces in moving from a transversely moving nominal line load to an axisymmetric point load.

Simulated superior performance of superjuction bipolar transistors

This paper presents for the first time an investigation and comparison of the superjunction IGBT (SJBT) as proposed in [1,2] and the current state of art Field Stop IGBT [3,4]. Simulation results indicate the superior performance of the superjunction IGBT under switching conditions. For the same conditions, at a collector current density of 100A/cm2 and on-state voltage 1.6 V the switching off losses for a SJBT and Field-Stop IGBT are 1 and 4.5 mJ/cm 2 respectively. © 2006 IEEE.

A new distance for scale-invariant 3D shape recognition and registration

This paper presents a method for vote-based 3D shape recognition and registration, in particular using mean shift on 3D pose votes in the space of direct similarity transforms for the first time. We introduce a new distance between poses in this spacethe SRT distance. It is left-invariant, unlike Euclidean distance, and has a unique, closed-form mean, in contrast to Riemannian distance, so is fast to compute. We demonstrate improved performance over the state of the art in both recognition and registration on a real and challenging dataset, by comparing our distance with others in a mean shift framework, as well as with the commonly used Hough voting approach. © 2011 IEEE.

Scale-invariant vote-based 3D recognition and registration from point clouds

This chapter presents a method for vote-based 3D shape recognition and registration, in particular using mean shift on 3D pose votes in the space of direct similarity transformations for the first time. We introduce a new distance between poses in this spacethe SRT distance. It is left-invariant, unlike Euclidean distance, and has a unique, closed-form mean, in contrast to Riemannian distance, so is fast to compute. We demonstrate improved performance over the state of the art in both recognition and registration on a (real and) challenging dataset, by comparing our distance with others in a mean shift framework, as well as with the commonly used Hough voting approach. © 2013 Springer-Verlag Berlin Heidelberg.

Structure Discovery in Nonparametric Regression through Compositional Kernel Search

Despite its importance, choosing the structural form of the kernel in nonparametric regression remains a black art. We define a space of kernel structures which are built compositionally by adding and multiplying a small number of base kernels. We present a method for searching over this space of structures which mirrors the scientific discovery process. The learned structures can often decompose functions into interpretable components and enable long-range extrapolation on time-series datasets. Our structure search method outperforms many widely used kernels and kernel combination methods on a variety of prediction tasks.

Riemannian geometry of Grassmann manifolds with a view on algorithmic computation

We give simple formulas for the canonical metric, gradient, Lie derivative, Riemannian connection, parallel translation, geodesics and distance on the Grassmann manifold of p-planes in ℝn. In these formulas, p-planes are represented as the column space of n × p matrices. The Newton method on abstract Riemannian manifolds proposed by Smith is made explicit on the Grassmann manifold. Two applications - computing an invariant subspace of a matrix and the mean of subspaces - are worked out.