From Electrons to Finite Elements: A Concurrent Multiscale Approach for Metals

We present a multiscale modeling approach that concurrently couples quantum mechanical, classical atomistic and continuum mechanics simulations in a unified fashion for metals. This approach is particular useful for systems where chemical interactions in a small region can affect the macroscopic properties of a material. We discuss how the coupling across different scales can be accomplished efficiently, and we apply the method to multiscale simulations of an edge dislocation in aluminum in the absence and presence of H impurities.Comment: 4 page

3D simulations of Einstein's equations: symmetric hyperbolicity, live gauges and dynamic control of the constraints

We present three-dimensional simulations of Einstein equations implementing a symmetric hyperbolic system of equations with dynamical lapse. The numerical implementation makes use of techniques that guarantee linear numerical stability for the associated initial-boundary value problem. The code is first tested with a gauge wave solution, where rather larger amplitudes and for significantly longer times are obtained with respect to other state of the art implementations. Additionally, by minimizing a suitably defined energy for the constraints in terms of free constraint-functions in the formulation one can dynamically single out preferred values of these functions for the problem at hand. We apply the technique to fully three-dimensional simulations of a stationary black hole spacetime with excision of the singularity, considerably extending the lifetime of the simulations.Comment: 21 pages. To appear in PR

Lagrangian particle paths and ortho-normal quaternion frames

Experimentalists now measure intense rotations of Lagrangian particles in turbulent flows by tracking their trajectories and Lagrangian-average velocity gradients at high Reynolds numbers. This paper formulates the dynamics of an orthonormal frame attached to each Lagrangian fluid particle undergoing three-axis rotations, by using quaternions in combination with Ertel's theorem for frozen-in vorticity. The method is applicable to a wide range of Lagrangian flows including the three-dimensional Euler equations and its variants such as ideal MHD. The applicability of the quaterionic frame description to Lagrangian averaged velocity gradient dynamics is also demonstrated.Comment: 9 pages, one figure, revise

Structure and Strength of Dislocation Junctions: An Atomic Level Analysis

The quasicontinuum method is used to simulate three-dimensional Lomer-Cottrell junctions both in the absence and in the presence of an applied stress. The simulations show that this type of junction is destroyed by an unzipping mechanism in which the dislocations that form the junction are gradually pulled apart along the junction segment. The calculated critical stress needed for breaking the junction is comparable to that predicted by line tension models. The simulations also demonstrate a strong influence of the initial dislocation line directions on the breaking mechanism, an effect that is neglected in the macroscopic treatment of the hardening effect of junctions.Comment: 4 pages, 3 figure

Multi-scale simulation of the nano-metric cutting process

Molecular dynamics (MD) simulation and the finite element (FE) method are two popular numerical techniques for the simulation of machining processes. The two methods have their own strengths and limitations. MD simulation can cover the phenomena occurring at nano-metric scale but is limited by the computational cost and capacity, whilst the FE method is suitable for modelling meso- to macro-scale machining and for simulating macro-parameters, such as the temperature in a cutting zone, the stress/strain distribution and cutting forces, etc. With the successful application of multi-scale simulations in many research fields, the application of simulation to the machining processes is emerging, particularly in relation to machined surface generation and integrity formation, i.e. the machined surface roughness, residual stress, micro-hardness, microstructure and fatigue. Based on the quasi-continuum (QC) method, the multi-scale simulation of nano-metric cutting has been proposed. Cutting simulations are performed on single-crystal aluminium to investigate the chip formation, generation and propagation of the material dislocation during the cutting process. In addition, the effect of the tool rake angle on the cutting force and internal stress under the workpiece surface is investigated: The cutting force and internal stress in the workpiece material decrease with the increase of the rake angle. Finally, to ease multi-scale modelling and its simulation steps and to increase their speed, a computationally efficient MATLAB-based programme has been developed, which facilitates the geometrical modelling of cutting, the simulation conditions, the implementation of simulation and the analysis of results within a unified integrated virtual-simulation environment

On the well posedness of the Baumgarte-Shapiro-Shibata-Nakamura formulation of Einstein's field equations

We give a well posed initial value formulation of the Baumgarte-Shapiro-Shibata-Nakamura form of Einstein's equations with gauge conditions given by a Bona-Masso like slicing condition for the lapse and a frozen shift. This is achieved by introducing extra variables and recasting the evolution equations into a first order symmetric hyperbolic system. We also consider the presence of artificial boundaries and derive a set of boundary conditions that guarantee that the resulting initial-boundary value problem is well posed, though not necessarily compatible with the constraints. In the case of dynamical gauge conditions for the lapse and shift we obtain a class of evolution equations which are strongly hyperbolic and so yield well posed initial value formulations

Effective pair potentials for spherical nanoparticles

An effective description for spherical nanoparticles in a fluid of point particles is presented. The points inside the nanoparticles and the point particles are assumed to interact via spherically symmetric additive pair potentials, while the distribution of points inside the nanoparticles is taken to be spherically symmetric and smooth. The resulting effective pair interactions between a nanoparticle and a point particle, as well as between two nanoparticles, are then given by spherically symmetric potentials. If overlap between particles is allowed, the effective potential generally has non-analytic points, but for each effective potential the expressions for different overlapping cases can be written in terms of one analytic auxiliary potential. Effective potentials for hollow nanoparticles (appropriate e.g. for buckyballs) are also considered, and shown to be related to those for solid nanoparticles. Finally, explicit expressions are given for the effective potentials derived from basic pair potentials of power law and exponential form, as well as from the commonly used London-Van der Waals, Morse, Buckingham, and Lennard-Jones potential. The applicability of the latter is demonstrated by comparison with an atomic description of nanoparticles with an internal face centered cubic structure.Comment: 27 pages, 12 figures. Unified description of overlapping and nonoverlapping particles added, as well as a comparison with an idealized atomic descriptio

Dislocation Emission around Nanoindentations on a (001) fcc Metal Surface Studied by STM and Atomistic Simulations

We present a combined study by Scanning Tunneling Microscopy and atomistic simulations of the emission of dissociated dislocation loops by nanoindentation on a (001) fcc surface. The latter consist of two stacking-fault ribbons bounded by Shockley partials and a stair-rod dislocation. These dissociated loops, which intersect the surface, are shown to originate from loops of interstitial character emitted along the directions and are usually located at hundreds of angstroms away from the indentation point. Simulations reproduce the nucleation and glide of these dislocation loops.Comment: 10 pages, 4 figure