First-principles study of the Young's modulus of Si <001> nanowires

We report the results of first-principles density functional theory calculations of the Young's modulus and other mechanical properties of hydrogen-passivated Si nanowires. The nanowires are taken to have predominantly {100} surfaces, with small {110} facets. The Young's modulus, the equilibrium length and the residual stress of a series of prismatic wires are found to have a size dependence that scales like the surface area to volume ratio for all but the smallest wires. We analyze the physical origin of the size dependence, and compare the results to two existing models.Comment: 5 pages, 3 figure

First-principles calculation of mechanical properties of Si <001> nanowires and comparison to nanomechanical theory

We report the results of first-principles density functional theory calculations of the Young's modulus and other mechanical properties of hydrogen-passivated Si nanowires. The nanowires are taken to have predominantly {100} surfaces, with small {110} facets according to the Wulff shape. The Young's modulus, the equilibrium length and the constrained residual stress of a series of prismatic beams of differing sizes are found to have size dependences that scale like the surface area to volume ratio for all but the smallest beam. The results are compared with a continuum model and the results of classical atomistic calculations based on an empirical potential. We attribute the size dependence to specific physical structures and interactions. In particular, the hydrogen interactions on the surface and the charge density variations within the beam are quantified and used both to parameterize the continuum model and to account for the discrepancies between the two models and the first-principles results.Comment: 14 pages, 10 figure

Matching Conditions in Atomistic-Continuum Modeling of Materials

A new class of matching condition between the atomistic and continuum regions is presented for the multi-scale modeling of crystals. They ensure the accurate passage of large scale information between the atomistic and continuum regions and at the same time minimize the reflection of phonons at the interface. These matching conditions can be made adaptive if we choose appropriate weight functions. Applications to dislocation dynamics and friction between two-dimensional atomically flat crystal surfaces are described.Comment: 6 pages, 4 figure

Self Calibration of Tomographic Weak Lensing for the Physics of Baryons to Constrain Dark Energy

Numerical studies indicate that uncertainties in the treatment of baryonic physics can affect predictions for shear power spectra at a level that is significant for forthcoming surveys such as DES, SNAP, and LSST. Correspondingly, we show that baryonic effects can significantly bias dark energy parameter measurements. Eliminating such biases by neglecting information in multipoles beyond several hundred leads to weaker parameter constraints by a factor of approximately 2 to 3 compared with using information out to multipoles of several thousand. Fortunately, the same numerical studies that explore the influence of baryons indicate that they primarily affect power spectra by altering halo structure through the relation between halo mass and mean effective halo concentration. We explore the ability of future weak lensing surveys to constrain both the internal structures of halos and the properties of the dark energy simultaneously as a first step toward self calibrating for the physics of baryons. This greatly reduces parameter biases and no parameter constraint is degraded by more than 40% in the case of LSST or 30% in the cases of SNAP or DES. Modest prior knowledge of the halo concentration relation greatly improves even these forecasts. Additionally, we find that these surveys can constrain effective halo concentrations near m~10^14 Msun/h and z~0.2 to better than 10% with shear power spectra alone. These results suggest that inferring dark energy parameters with measurements of shear power spectra can be made robust to baryonic effects and may simultaneously be competitive with other methods to inform models of galaxy formation. (Abridged)Comment: 18 pages, 11 figures. Minor changes reflecting referee's comments. Results and conclusions unchanged. Accepted for publication in Physical Review

Nucleation and Growth of GaN/AlN Quantum Dots

We study the nucleation of GaN islands grown by plasma-assisted molecular-beam epitaxy on AlN(0001) in a Stranski-Krastanov mode. In particular, we assess the variation of their height and density as a function of GaN coverage. We show that the GaN growth passes four stages: initially, the growth is layer-by-layer; subsequently, two-dimensional precursor islands form, which transform into genuine three-dimensional islands. During the latter stage, island height and density increase with GaN coverage until the density saturates. During further GaN growth, the density remains constant and a bimodal height distribution appears. The variation of island height and density as a function of substrate temperature is discussed in the framework of an equilibrium model for Stranski-Krastanov growth.Comment: Submitted to PRB, 10 pages, 15 figure

Recursive marginal quantization of higher-order schemes

© 2018 Informa UK Limited, trading as Taylor & Francis Group. Quantization techniques have been applied in many challenging finance applications, including pricing claims with path dependence and early exercise features, stochastic optimal control, filtering problems and efficient calibration of large derivative books. Recursive marginal quantization (RMQ) of the Euler scheme has recently been proposed as an efficient numerical method for evaluating functionals of solutions of stochastic differential equations. This method involves recursively quantizing the conditional marginals of the discrete-time Euler approximation of the underlying process. By generalizing this approach, we show that it is possible to perform RMQ for two higher-order schemes: the Milstein scheme and a simplified weak order 2.0 scheme. We further extend the applicability of RMQ by showing how absorption and reflection at the zero boundary may be incorporated, when necessary. To illustrate the improved accuracy of the higher-order schemes, various computations are performed using geometric Brownian motion and the constant elasticity of variance model. For both models, we provide evidence of improved weak order convergence and computational efficiency. By pricing European, Bermudan and barrier options, further evidence of improved accuracy of the higher-order schemes is demonstrated

Viking navigation

A comprehensive description of the navigation of the Viking spacecraft throughout their flight from Earth launch to Mars landing is given. The flight path design, actual inflight control, and postflight reconstruction are discussed in detail. The preflight analyses upon which the operational strategies and performance predictions were based are discussed. The inflight results are then discussed and compared with the preflight predictions and, finally, the results of any postflight analyses are presented

Void Growth and Coalescence in Dynamic Fracture from the Atomistic Level

An important example of multiscale material response is the fracture of ductile solids. In the process of ductile fracture, voids nucleate, grow and coalesce, and it is this linking process that creates the fracture. Ductile fracture has typically been modeled at the continuum level, in a variety of models that may or may not model voids explicitly. Previously we have studied the plasticity associated with void growth in fcc metals, focusing on copper. In the work discussed here we examine void growth in single crystal and polycrystalline body-centered cubic (bcc) metals (V, Nb, Ta, Mo and W) subjected to tension at a high rate and high triaxiality. Large-scale atomistic models provide detailed information on void nucleation and growth and the plasticity generated as voids coalesce, based solely on the constitutive properties inherent in the interatomic forces. The details of the plasticity may be used to inform dislocation dynamics and continuum plasticity models in order to develop models that scale beyond the nanoscale. We also discuss concurrent multiscale modeling of void growth using Coarse-Grained Molecular Dynamics