A consistency study of coarse-grained dynamical chains through a Nonlinear wave equation of mixed type

A dynamical atomistic chain to simulate mechanical properties of a one-dimensional material with zero temperature may be modelled by the molecular dynamics (MD) model. Because the number of particles (atoms) is huge for a MD model, in practice one often takes a much smaller number of particles to formulate a coarse-grained approximation. We shall mainly consider the consistency of the coarse-grained model with respect to the grain (mesh) size to provide a justification to the goodness of such an approximation. In order to reduce the characteristic oscillations with very different frequencies in such a model, we either add a viscous term to the coarse-grained MD model or apply a space average to the coarse-grained MD solutions for the consistency study. The coarse-grained solution is also compared with the solution of the (macroscopic) continuum model (a nonlinear wave equation of mixed type) to show how well the coarse-grained model can approximate the macroscopic behavior of the material. We also briefly study the instability of the dynamical atomistic chain and the solution of the Riemann problem of the continuum model which may be related to the defect of the atomistic chain under a large deformation in certain locations.Comment: 25 pages, 15 figure

Coupling of Length Scales and Atomistic Simulation of MEMS Resonators

We present simulations of the dynamic and temperature dependent behavior of Micro-Electro-Mechanical Systems (MEMS) by utilizing recently developed parallel codes which enable a coupling of length scales. The novel techniques used in this simulation accurately model the behavior of the mechanical components of MEMS down to the atomic scale. We study the vibrational behavior of one class of MEMS devices: micron-scale resonators made of silicon and quartz. The algorithmic and computational avenue applied here represents a significant departure from the usual finite element approach based on continuum elastic theory. The approach is to use an atomistic simulation in regions of significantly anharmonic forces and large surface area to volume ratios or where internal friction due to defects is anticipated. Peripheral regions of MEMS which are well-described by continuum elastic theory are simulated using finite elements for efficiency. Thus, in central regions of the device, the motion of millions of individual atoms is simulated, while the relatively large peripheral regions are modeled with finite elements. The two techniques run concurrently and mesh seamlessly, passing information back and forth. This coupling of length scales gives a natural domain decomposition, so that the code runs on multiprocessor workstations and supercomputers. We present novel simulations of the vibrational behavior of micron-scale silicon and quartz oscillators. Our results are contrasted with the predictions of continuum elastic theory as a function of size, and the failure of the continuum techniques is clear in the limit of small sizes. We also extract the Q value for the resonators and study the corresponding dissipative processes.Comment: 10 pages, 10 figures, to be published in the proceedings of DTM '99; LaTeX with spie.sty, bibtex with spiebib.bst and psfi

Chirality-dependent transmission of spin waves through domain walls

Spin-wave technology (magnonics) has the potential to further reduce the size and energy consumption of information processing devices. In the submicrometer regime (exchange spin waves), topological defects such as domain walls may constitute active elements to manipulate spin waves and perform logic operations. We predict that spin waves that pass through a domain wall in an ultrathin perpendicular-anisotropy film experience a phase shift that depends on the orientation of the domain wall (chirality). The effect, which is absent in bulk materials, originates from the interfacial Dzyaloshinskii-Moriya interaction and can be interpreted as a geometric phase. We demonstrate analytically and by means of micromagnetic simulations that the phase shift is strong enough to switch between constructive and destructive interference. The two chirality states of the domain wall may serve as a memory bit or spin-wave switch in magnonic devices.Comment: 11 pages, 10 figures (incl. supp. mat.); Phys. Rev. Lett. (accepted

Riemann solvers and undercompressive shocks of convex FPU chains

We consider FPU-type atomic chains with general convex potentials. The naive continuum limit in the hyperbolic space-time scaling is the p-system of mass and momentum conservation. We systematically compare Riemann solutions to the p-system with numerical solutions to discrete Riemann problems in FPU chains, and argue that the latter can be described by modified p-system Riemann solvers. We allow the flux to have a turning point, and observe a third type of elementary wave (conservative shocks) in the atomistic simulations. These waves are heteroclinic travelling waves and correspond to non-classical, undercompressive shocks of the p-system. We analyse such shocks for fluxes with one or more turning points. Depending on the convexity properties of the flux we propose FPU-Riemann solvers. Our numerical simulations confirm that Lax-shocks are replaced by so called dispersive shocks. For convex-concave flux we provide numerical evidence that convex FPU chains follow the p-system in generating conservative shocks that are supersonic. For concave-convex flux, however, the conservative shocks of the p-system are subsonic and do not appear in FPU-Riemann solutions

Continuum-particle hybrid coupling for mass, momentum and energy transfers in unsteady fluid flow

The aim of hybrid methods in simulations is to communicate regions with disparate time and length scales. Here, a fluid described at the atomistic level within an inner region P is coupled to an outer region C described by continuum fluid dynamics. The matching of both descriptions of matter is made across an overlapping region and, in general, consists of a two-way coupling scheme (C->P and P->C) which conveys mass, momentum and energy fluxes. The contribution of the hybrid scheme hereby presented is two-fold: first it treats unsteady flows and, more importantly, it handles energy exchange between both C and P regions. The implementation of the C->P coupling is tested here using steady and unsteady flows with different rates of mass, momentum and energy exchange. In particular, relaxing flows described by linear hydrodynamics (transversal and longitudinal waves) are most enlightening as they comprise the whole set of hydrodynamic modes. Applying the hybrid coupling scheme after the onset of an initial perturbation, the cell-averaged Fourier components of the flow variables in the P region (velocity, density, internal energy, temperature and pressure) evolve in excellent agreement with the hydrodynamic trends. It is also shown that the scheme preserves the correct rate of entropy production. We discuss some general requirements on the coarse-grained length and time scales arising from both the characteristic microscopic and hydrodynamic scales.Comment: LaTex, 12 pages, 9 figure