Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

IN two previous notes1, Prof. Max Born and I have shown that one can obtain a theory of superconductivity by taking account of the fact that the interaction of the electrons with the ionic lattice is appreciable only near the boundaries of Brillouin zones, and particularly strong near the corners of these. This leads to the criterion that the metal should be superconductive if a set of corners of a Brillouin zone is lying very near the Fermi surface, considered as a sphere, which limits the region in the momentum space completely filled with electrons.

On the theory of superconductivity

: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

The Analysis of Time Series: An Introduction, 4th edn. By C. Chatfield. ISBN 0 412 31820 2. Chapman and Hall, London, 1989. 242 pp. £13.50.

The Analysis of Time Series: An Introduction

Structural engineering of polyurethane coatings for high performance applications

A statistical mechanics framework for the evolution of the distribution of dislocations in a single crystal is established. Dislocations on various slip systems are represented by a set of phase-space distributions each of which depends on an angular phase space coordinate that represents the line sense of dislocations. The invariance of the integral of the dislocation density tensor over the crystal volume is proved. From the invariance of this integral, a set of Liouville-type kinetic equations for the phase-space distributions is developed. The classically known continuity equation for the dislocation density tensor is established as a macroscopic transport equation, showing that the geometric and crystallographic notions of dislocations are unified. A detailed account for the short-range reactions and cross slip of dislocations is presented. In addition to the nonlinear coupling arising from the long-range interaction between dislocations, the kinetic equations are quadratically coupled via the short-range reactions and linearly coupled via cross slip. The framework developed here can be used to derive macroscopic transport-reaction models, which is shown for a special case of single-slip configuration. The boundary value problem of dislocation dynamics is summarized, and the prospects of development of physical plasticity models for single crystals are discussed.

Statistical mechanics treatment of the evolution of dislocation distributions in single crystals

Three types of next generation batteries are currently being envisaged among the international community: metal-air batteries, multivalent cation batteries and all-solid-state batteries. These battery designs require high-performance, safe and cost effective electrolytes that are compatible with optimized electrode materials. Solid electrolytes have not yet been extensively employed in commercial batteries as they suffer from poor ionic conduction at acceptable temperatures and insufficient stability with respect to lithium-metal. Here we show a novel type of glasses, which evolve from an antiperovskite structure and that show the highest ionic conductivity ever reported for the Li-ion (25 mS cm−1 at 25 °C). These glassy electrolytes for lithium batteries are inexpensive, light, recyclable, non-flammable and non-toxic. Moreover, they present a wide electrochemical window (higher than 8 V) and thermal stability within the application range of temperatures.

Novel Li3ClO based glasses with superionic properties for lithium batteries

Layer-by-layer structures of gadolinia-doped ceria and zirconia have been synthesized on Al2O3(0001) using oxygen plasma-assisted molecular beam epitaxy. Oxygen ion conductivity greatly increased with an increasing number of layers compared to bulk polycrystalline yttria-stabilized zirconia and gadolinia-doped ceria electrolytes. The conductivity enhancement in this layered electrolyte is interesting, yet the exact cause for the enhancement remains unknown. For example, the space charge effects that are responsible for analogous conductivity increases in undoped layered halides are suppressed by the much shorter Debye screening length in layered oxides. Therefore, it appears that a combination of lattice strain and extended defects due to lattice mismatch between the heterogeneous structures may contribute to the enhancement of oxygen ionic conductivity in this layered oxide system.

Nanoscale effects on ion conductance of layer-by-layer structures of gadolinia-doped ceria and zirconia

Enhancing coating functionality using nanoscience and nanotechnology

We present a self-contained review of the discrete dislocation dynamics (DDD) method for the numerical investigation of plasticity in crystals, focusing on recent development and implementation progress. The review covers the theoretical foundations of DDD within the framework of incompatible elasticity, its numerical implementation via the nodal method, the extension of the method to finite domains and several implementation details. Applications of the method to current topics in micro-plasticity are presented, including the size effects in nano-indentation, the evolution of the dislocation microstructure in persistent slip bands, and the phenomenon of dislocation avalanches in micro-pillar compression.

Anter El-Azab

Papers

Statistical mechanics treatment of the evolution of dislocation distributions in single crystals

Novel Li3ClO based glasses with superionic properties for lithium batteries

Nanoscale effects on ion conductance of layer-by-layer structures of gadolinia-doped ceria and zirconia

Enhancing coating functionality using nanoscience and nanotechnology

Recent Progress in Discrete Dislocation Dynamics and Its Applications to Micro Plasticity