General properties of response functions of nonequilibrium steady states

We derive general properties, which hold for both quantum and classical systems, of response functions of nonequilibrium steady states. We clarify differences from those of equilibrium states. In particular, sum rules and asymptotic behaviors are derived, and their implications are discussed. Since almost no assumptions are made, our results are applicable to diverse physical systems. We also demonstrate our results by a molecular dynamics simulation of a many-body interacting system.Comment: After publication of this paper, several typos were found, which have been fixed in the erratum (J. Phys. Soc. Jpn., 80 (2011) 128001). All the corrections have been made in this updated arXive version. 13 pages with 3 figure

Nonequilibrium Molecular Dynamics Simulation of Interacting Many Electrons Scattered by Lattice Vibrations

We propose a new model suitable for a nonequilibrium molecular dynamics (MD) simulation of electrical conductors. The model consists of classical electrons and atoms. The atoms compose a lattice vibration system. The electrons are scattered by electron-electron and electron-atom interactions. Since the scattering cross section is physically more important than the functional form of a scattering potential, we propose to devise the electron-atom interaction potential in such a way that its scattering cross section agrees with that of quantum-mechanical one. To demonstrate advantages of the proposed model, we perform a nonequilibrium MD simulation assuming a doped semiconductor at room or higher temperature. In the linear response regime, we confirm Ohm's law, the dispersion relations and the fluctuation-dissipation relation. Furthermore, we obtain reasonable dependence of the electrical conductivity on temperature, despite the fact that our model is a classical model.Comment: 21 pages, 11 figure

Universal Properties of Nonlinear Response Functions of Nonequilibrium Steady States

We derive universal properties of nonlinear response functions of nonequilibrium steady states. In particular, sum rules and asymptotic behaviors are derived. Their consequences are illustrated for nonlinear optical materials and nonlinear electrical conductors.Comment: 10 pages, 1 figure; added a few sentences and references to explain detail

Optimization of a frame structure subjected to a plastic deformation

An optimization method for a frame structure subjected to a plastic deformation is proposed in this paper. The method is based on the generalized layout optimization method proposed by Bendsøe and Kikuchi in 1988, where the solid-cavity composite material is distributed in the admissible domain and the cavity size is determined so that it becomes large in the area where the strain energy is small. Elasto-plastic analysis based on the homogenization method is carried out to obtain the nonlinear average stress-strain relations of a porous material first. Then the optimization algorithm of a frame structure is derived by taking plastification into account. Finally in order to demonstrate the effectiveness of the present algorithm, several numerical examples are illustrated.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/46071/1/158_2005_Article_BF01742592.pd

Anomalous Heat Conduction in Three-Dimensional Nonlinear Lattices

Heat conduction in three-dimenisional nonlinear lattice models is studied using nonequilibrium molecular dynamics simulations. We employ the FPU model, in which there exists a nonlinearity in the interaction of biquadratic form. It is confirmed that the thermal conductivity, the ratio of the energy flux to the temperature gradient, diverges in systems up to 128x128x256 lattice sites. This size corresponds to nanoscopic to mesoscopic scales of several tens of nanometers. From these results, we conjecture that the energy transport in insulators with perfect crystalline order exhibits anomalous behavior. The effects of lattice structure, random impurities, and natural length in interactions are also examined. We find that face-centered cubic (fcc) lattices display stronger divergence than simple cubic lattices. When impurity sites of infinitely large mass, which are hence fixed, are randomly distributed, such divergence vanishes.Comment: 10pages, 10 figures, Fig. 1 is replaced and some minor corrections were mad

Configurational Thermodynamics of Alloyed Nanoparticles with Adsorbates

Changes in the chemical configuration of alloyed nanoparticle (NP) catalysts induced by adsorbates under working conditions, such as reversal in core–shell preference, are crucial to understand and design NP functionality. We extend the cluster expansion method to predict the configurational thermodynamics of alloyed NPs with adsorbates based on density functional theory data. Exemplified with PdRh NPs having O-coverage up to a monolayer, we fully detail the core–shell behavior across the entire range of NP composition and O-coverage with quantitative agreement to in situ experimental data. Optimally fitted cluster interactions in the heterogeneous system are the key to enable quantitative Monte Carlo simulations and design

Fast-charging high-energy lithium-ion batteries via implantation of amorphous silicon nanolayer in edge-plane activated graphite anodes

As fast-charging lithium-ion batteries turn into increasingly important components in forthcoming applications, various strategies have been devoted to the development of high-rate anodes. However, despite vigorous efforts, the low initial Coulombic efficiency and poor volumetric energy density with insufficient electrode conditions remain critical challenges that have to be addressed. Herein, we demonstrate a hybrid anode via incorporation of a uniformly implanted amorphous silicon nanolayer and edge-site-activated graphite. This architecture succeeds in improving lithium ion transport and minimizing initial capacity losses even with increase in energy density. As a result, the hybrid anode exhibits an exceptional initial Coulombic efficiency (93.8%) and predominant fast-charging behavior with industrial electrode conditions. As a result, a full-cell demonstrates a higher energy density (>= 1060 Wh l(-1)) without any trace of lithium plating at a harsh charging current density (10.2 mA cm(-2)) and 1.5 times faster charging than that of conventional graphite