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

Mechanical properties of nanocrystalline materials

We present the science and technology roadmap for graphene, related two-dimensional crystals, and hybrid systems, targeting an evolution in technology, that might lead to impacts and benefits reaching into most areas of society. This roadmap was developed within the framework of the European Graphene Flagship and outlines the main targets and research areas as best understood at the start of this ambitious project. We provide an overview of the key aspects of graphene and related materials (GRMs), ranging from fundamental research challenges to a variety of applications in a large number of sectors, highlighting the steps necessary to take GRMs from a state of raw potential to a point where they might revolutionize multiple industries. We also define an extensive list of acronyms in an effort to standardize the nomenclature in this emerging field.

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Science and technology roadmap for graphene, related two-dimensional crystals, and hybrid systems

Thermal conductivity of carbon nanotubes and their polymer nanocomposites: A review

An introduction to heat transfer

The problem of sliding at a nonplanar grain boundary is considered in detail. The stress field, and sliding displacement and velocity can be calculated at a boundary with a shape which is periodic in the sliding direction (a wavy or stepped grain boundary): a) when deformation within the crystals which meet at the boundary is purely elastic, b) when diffusional flow of matter from point to point on the boundary is permitted. The results give solutions to the following problems. 1) How much sliding occurs in a polycrystal when neither diffusive flow nor dislocation motion is possible? 2) What is the sliding rate at a wavy or stepped grain boundary when diffusional flow of matter occurs? 3) What is the rate of diffusional creep in a polycrystal in which grain boundaries slide? 4) How is this creep rate affected by grain shape, and grain boundary migration? 5) How does an array of discrete particles influence the sliding rate at a grain boundary and the diffusional creep rate of a polycrystal? The results are compared with published solutions to some of these problems.

On grain boundary sliding and diffusional creep

Intergranular fracture at elevated temperature

We show that yttrium-stabilized zirconia can be sintered in a few seconds at ∼850°C to full density, starting from a green density of 0.5, by the application of a dc electrical field (nominally, several hours at 1450°C are needed to complete the sintering process). This finding is explained by the local Joule heating at grain boundaries, which, on the one hand, promotes grain-boundary diffusion (a kinetic effect), while at the same time restricts grain growth (a thermodynamic effect). The smaller grain size and the higher temperature at grain boundaries can then act synergistically to enhance the rate of sintering. These results have a bearing in explaining the widespread spark plasma and microwave-assisted techniques for enhanced sintering.

Flash Sintering of Nanograin Zirconia in <5 s at 850°C

Graphene, an atomically thin two-dimensional material, has received significant attention due to its extraordinary electronic, optical, and mechanical properties. Studies focused on understanding the wettability of graphene for thermo-fluidic and surface-coating applications, however, have been sparse. Meanwhile, wettability results reported in literature via static contact angle measurement experiments have been contradictory and highlight the lack of clear understanding of the underlying physics that dictates wetting behavior. In this work, dynamic contact angle measurements and detailed graphene surface characterizations were performed to demonstrate that the defects present in CVD grown and transferred graphene coatings result in unusually high contact angle hysteresis (16-37°) on these otherwise smooth surfaces. Hence, understanding the effect of the underlying substrate based on static contact angle measurements as reported in literature is insufficient. The advancing contact angle measurements on mono-, bi-, and trilayer graphene sheets on copper, thermally grown silica (SiO2), and glass substrates were observed to be independent of the number of layers of graphene and in good agreement with corresponding molecular dynamics simulations and theoretical calculations. Irrespective of the number of graphene layers, the advancing contact angle values were also in good agreement with the advancing contact angle on highly ordered pyrolytic graphite (HOPG), reaffirming the negligible effect of the underlying substrate. These results suggest that the advancing contact angle is a true representation of a graphene-coated surface while the receding contact angle is significantly influenced by intrinsic defects introduced during the growth and transfer processes. These observations, where the underlying substrates do not affect the wettability of graphene coatings, is shown to be due to the large interlayer spacing resulting from the loose interlamellar coupling between the graphene sheet and the underlying substrate. The fundamental insights on graphene-water interactions reported in this study is an important step towards developing graphene-assisted surface coatings for heat transfer and microfluidics devices.

Wettability of graphene.

Flash-sintering is invariably accompanied by a highly non-linear rise in the specimen's conductivity. Thus the specimen temperature rises above the furnace temperature. It is shown that flash-sintering is a transient phenomenon, where the power dissipation rises quickly at first, but then declines towards a steady state, as the power supply switches from voltage to current control. The area under the power spike, which is equal to the Joules expended in the sample during the transient, is absorbed by the heat capacity of the specimen. Therefore, the specimen temperature rises gradually towards this steady state through the transient. Whereas the power spike can exceed a peak value of 1000 mW mm −3 , the dissipation during the current controlled regime is in the 100–400 mW mm −3 range. The extrapolation of sintering time from a few hours, as in conventional sintering, to a few seconds, using the activation energy for diffusion, predicts sample temperatures that are far in excess of the measured specimen temperature during flash sintering.

Rishi Raj

Papers

On grain boundary sliding and diffusional creep

Intergranular fracture at elevated temperature

Flash Sintering of Nanograin Zirconia in <5 s at 850°C

Wettability of graphene.

Joule heating during flash-sintering