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

The outstanding electrical, mechanical and chemical properties of graphene make it attractive for applications in flexible electronics. However, efforts to make transparent conducting films from graphene have been hampered by the lack of efficient methods for the synthesis, transfer and doping of graphene at the scale and quality required for applications. Here, we report the roll-to-roll production and wet-chemical doping of predominantly monolayer 30-inch graphene films grown by chemical vapour deposition onto flexible copper substrates. The films have sheet resistances as low as approximately 125 ohms square(-1) with 97.4% optical transmittance, and exhibit the half-integer quantum Hall effect, indicating their high quality. We further use layer-by-layer stacking to fabricate a doped four-layer film and measure its sheet resistance at values as low as approximately 30 ohms square(-1) at approximately 90% transparency, which is superior to commercial transparent electrodes such as indium tin oxides. Graphene electrodes were incorporated into a fully functional touch-screen panel device capable of withstanding high strain.

/pdf/roll-to-roll-production-of-30-inch-graphene-films-for-3syrg1ob8a.pdf

Roll-to-roll production of 30-inch graphene films for transparent electrodes

Graphene based materials: Past, present and future

Graphene nanoribbons, narrow straight-edged strips of the single-atom-thick sheet form of carbon, are predicted to exhibit remarkable properties, making them suitable for future electronic applications. Before this potential can be realized, more chemically precise methods of production will be required. Cai et al. report a step towards that goal with the development of a bottom-up fabrication method that produces atomically precise graphene nanoribbons of different topologies and widths. The process involves the deposition of precursor monomers with structures that 'encode' the topology and width of the desired ribbon end-product onto a metal surface. Surface-assisted coupling of the precursors into linear polyphenylenes is then followed by cyclodehydrogenation. Given the method's versatility and precision, it could even provide a route to more unusual graphene nanoribbon structures with tuned chemical and electronic properties. Graphene nanoribbons (GNRs) have structure-dependent electronic properties that make them attractive for the fabrication of nanoscale electronic devices, but exploiting this potential has been hindered by the lack of precise production methods. Here the authors demonstrate how to reliably produce different GNRs, using precursor monomers that encode the structure of the targeted nanoribbon and are converted into GNRs by means of surface-assisted coupling. Graphene nanoribbons—narrow and straight-edged stripes of graphene, or single-layer graphite—are predicted to exhibit electronic properties that make them attractive for the fabrication of nanoscale electronic devices1,2,3. In particular, although the two-dimensional parent material graphene4,5 exhibits semimetallic behaviour, quantum confinement and edge effects2,6 should render all graphene nanoribbons with widths smaller than 10 nm semiconducting. But exploring the potential of graphene nanoribbons is hampered by their limited availability: although they have been made using chemical7,8,9, sonochemical10 and lithographic11,12 methods as well as through the unzipping of carbon nanotubes13,14,15,16, the reliable production of graphene nanoribbons smaller than 10 nm with chemical precision remains a significant challenge. Here we report a simple method for the production of atomically precise graphene nanoribbons of different topologies and widths, which uses surface-assisted coupling17,18 of molecular precursors into linear polyphenylenes and their subsequent cyclodehydrogenation19,20. The topology, width and edge periphery of the graphene nanoribbon products are defined by the structure of the precursor monomers, which can be designed to give access to a wide range of different graphene nanoribbons. We expect that our bottom-up approach to the atomically precise fabrication of graphene nanoribbons will finally enable detailed experimental investigations of the properties of this exciting class of materials. It should even provide a route to graphene nanoribbon structures with engineered chemical and electronic properties, including the theoretically predicted intraribbon quantum dots21, superlattice structures22 and magnetic devices based on specific graphene nanoribbon edge states3.

Atomically precise bottom-up fabrication of graphene nanoribbons

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.

/pdf/science-and-technology-roadmap-for-graphene-related-two-4q9m7czlkc.pdf

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

We developed means to produce wafer scale, high-quality graphene films as large as 3 in. wafer size on Ni and Cu films under ambient pressure and transfer them onto arbitrary substrates through instantaneous etching of metal layers. We also demonstrated the applications of the large-area graphene films for the batch fabrication of field-effect transistor (FET) arrays and stretchable strain gauges showing extraordinary performances. Transistors showed the hole and electron mobilities of the device of 1100 ± 70 and 550 ± 50 cm2/(V s) at drain bias of −0.75 V, respectively. The piezo-resistance gauge factor of strain sensor was ∼6.1. These methods represent a significant step toward the realization of graphene devices in wafer scale as well as application in optoelectronics, flexible and stretchable electronics.

/pdf/wafer-scale-synthesis-and-transfer-of-graphene-films-2vh533mszv.pdf

Wafer-Scale Synthesis and Transfer of Graphene Films

A novel graphene-on-organic film fabrication method that is compatible with a batch microfabrication process was developed and used for electromechanically driven microactuators. A very thin layer of graphene sheets was monolithically integrated and the unique material characteristics of graphene including negative thermal expansion and high electrical conductivity were exploited to produce a bimorph actuation. A large displacement with rapid response was observed while maintaining the low power consumption. This enabled the successful demonstration of transparent graphene-based organic microactuators.

Graphene-based bimorph microactuators.

The mechanical responses of tilted and non-tilted grain boundaries in graphene

Emerging wide varieties of the two-dimensional (2D) van der Waals (vdW) magnets with atomically thin and smooth interfaces holds great promise for next-generation spintronic devices. However, due to the lower Curie temperature of the vdW 2D ferromagnets than room temperature, electrically manipulating its magnetization at room temperature has not been realized. In this work, we demonstrate the perpendicular magnetization of 2D vdW ferromagnet Fe3GaTe2 can be effectively switched at room temperature in Fe3GaTe2/Pt bilayer by spin-orbit torques (SOTs) with a relatively low current density of 1.3 10^7A/cm2. Moreover, the high SOT efficiency of \xi_{DL}~0.22 is quantitatively determined by harmonic measurements, which is higher than those in Pt-based heavy metal/conventional ferromagnet devices. Our findings of room-temperature vdW 2D ferromagnet switching by SOTs provide a significant basis for the development of vdW-ferromagnet-based spintronic applications.

Shou En Zhu

Papers

Wafer-Scale Synthesis and Transfer of Graphene Films

Graphene-based bimorph microactuators.

The mechanical responses of tilted and non-tilted grain boundaries in graphene

Room-temperature van der Waals 2D ferromagnet switching by spin-orbit torques