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

BACKGROUND Materials by design is an appealing idea that is very hard to realize in practice. Combining the best of different ingredients in one ultimate material is a task for which we currently have no general solution. However, we do have some successful examples to draw upon: Composite materials and III-V heterostructures have revolutionized many aspects of our lives. Still, we need a general strategy to solve the problem of mixing and matching crystals with different properties, creating combinations with predetermined attributes and functionalities. ADVANCES Two-dimensional (2D) materials offer a platform that allows creation of heterostructures with a variety of properties. One-atom-thick crystals now comprise a large family of these materials, collectively covering a very broad range of properties. The first material to be included was graphene, a zero-overlap semimetal. The family of 2D crystals has grown to includes metals (e.g., NbSe 2 ), semiconductors (e.g., MoS 2 ), and insulators [e.g., hexagonal boron nitride (hBN)]. Many of these materials are stable at ambient conditions, and we have come up with strategies for handling those that are not. Surprisingly, the properties of such 2D materials are often very different from those of their 3D counterparts. Furthermore, even the study of familiar phenomena (like superconductivity or ferromagnetism) in the 2D case, where there is no long-range order, raises many thought-provoking questions. A plethora of opportunities appear when we start to combine several 2D crystals in one vertical stack. Held together by van der Waals forces (the same forces that hold layered materials together), such heterostructures allow a far greater number of combinations than any traditional growth method. As the family of 2D crystals is expanding day by day, so too is the complexity of the heterostructures that could be created with atomic precision. When stacking different crystals together, the synergetic effects become very important. In the first-order approximation, charge redistribution might occur between the neighboring (and even more distant) crystals in the stack. Neighboring crystals can also induce structural changes in each other. Furthermore, such changes can be controlled by adjusting the relative orientation between the individual elements. Such heterostructures have already led to the observation of numerous exciting physical phenomena. Thus, spectrum reconstruction in graphene interacting with hBN allowed several groups to study the Hofstadter butterfly effect and topological currents in such a system. The possibility of positioning crystals in very close (but controlled) proximity to one another allows for the study of tunneling and drag effects. The use of semiconducting monolayers leads to the creation of optically active heterostructures. The extended range of functionalities of such heterostructures yields a range of possible applications. Now the highest-mobility graphene transistors are achieved by encapsulating graphene with hBN. Photovoltaic and light-emitting devices have been demonstrated by combining optically active semiconducting layers and graphene as transparent electrodes. OUTLOOK Currently, most 2D heterostructures are composed by direct stacking of individual monolayer flakes of different materials. Although this method allows ultimate flexibility, it is slow and cumbersome. Thus, techniques involving transfer of large-area crystals grown by chemical vapor deposition (CVD), direct growth of heterostructures by CVD or physical epitaxy, or one-step growth in solution are being developed. Currently, we are at the same level as we were with graphene 10 years ago: plenty of interesting science and unclear prospects for mass production. Given the fast progress of graphene technology over the past few years, we can expect similar advances in the production of the heterostructures, making the science and applications more achievable.

2D materials and van der Waals heterostructures

Heterostructures based on layering of two-dimensional (2D) materials such as graphene and hexagonal boron nitride represent a new class of electronic devices. Realizing this potential, however, depends critically on the ability to make high-quality electrical contact. Here, we report a contact geometry in which we metalize only the 1D edge of a 2D graphene layer. In addition to outperforming conventional surface contacts, the edge-contact geometry allows a complete separation of the layer assembly and contact metallization processes. In graphene heterostructures, this enables high electronic performance, including low-temperature ballistic transport over distances longer than 15 micrometers, and room-temperature mobility comparable to the theoretical phonon-scattering limit. The edge-contact geometry provides new design possibilities for multilayered structures of complimentary 2D materials.

One-dimensional electrical contact to a two-dimensional material.

The compelling demand for higher performance and lower power consumption in electronic systems is the main driving force of the electronics industry's quest for devices and/or architectures based on new materials. Here, we provide a review of electronic devices based on two-dimensional materials, outlining their potential as a technological option beyond scaled complementary metal-oxide-semiconductor switches. We focus on the performance limits and advantages of these materials and associated technologies, when exploited for both digital and analog applications, focusing on the main figures of merit needed to meet industry requirements. We also discuss the use of two-dimensional materials as an enabling factor for flexible electronics and provide our perspectives on future developments.

Electronics based on two-dimensional materials

There is a growing demand for flexible and soft electronic devices. In particular, stretchable, skin-mountable, and wearable strain sensors are needed for several potential applications including personalized health-monitoring, human motion detection, human-machine interfaces, soft robotics, and so forth. This Feature Article presents recent advancements in the development of flexible and stretchable strain sensors. The article shows that highly stretchable strain sensors are successfully being developed by new mechanisms such as disconnection between overlapped nanomaterials, crack propagation in thin films, and tunneling effect, different from traditional strain sensing mechanisms. Strain sensing performances of recently reported strain sensors are comprehensively studied and discussed, showing that appropriate choice of composite structures as well as suitable interaction between functional nanomaterials and polymers are essential for the high performance strain sensing. Next, simulation results of piezoresistivity of stretchable strain sensors by computational models are reported. Finally, potential applications of flexible strain sensors are described. This survey reveals that flexible, skin-mountable, and wearable strain sensors have potential in diverse applications while several grand challenges have to be still overcome.

Stretchable, Skin-Mountable, and Wearable Strain Sensors and Their Potential Applications: A Review

The epitaxial growth of large-area single-domain graphene on hexagonal boron nitride by plasma-assisted deposition is now reported. New sets of Dirac points are produced as a result of a trigonal superlattice potential, while Dirac fermion physics near the original Dirac point remain unperturbed. This growth approach could enable band engineering in graphene through epitaxy on different substrates.

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Epitaxial growth of single-domain graphene on hexagonal boron nitride

Graphene shows promise on strain sensor applications, but the piezoresistive sensitivity of perfect graphene is low due to its weak electrical conductivity response upon structural deformation. In this paper, we used nanographene films for ultra-sensitive strain sensors. The piezoresistive sensitivity of nanographene films with different thicknesses and conductivities was systematically investigated and a nearly inverse proportional correlation was found. A gauge factor over 300, the highest so far for graphene-based strain sensors, was achieved. A charge tunneling model was used to explain the piezoresistive characteristics of nanographene films, which indicates our results provide a different rout toward ultra-sensitive strain sensors.

Ultra-sensitive strain sensors based on piezoresistive nanographene films

We report a scalable growth of monolayer MoS2 films on SiO2 substrates by chemical vapor deposition. As-grown polycrystalline MoS2 films are continuous over the entire substrate surface with a tunable grain size from ∼20 nm up to ∼1 μm. An obvious blue-shift (up to 80 meV) of photoluminescence peaks was observed from a series samples with different grain sizes. Back-gated field effect transistors based on a polycrystalline MoS2 film with a typical grain size of ∼600 nm shows a field mobility of ∼7 cm2/(V s) and on/off ratio of ∼106, comparable to those achieved from exfoliated MoS2. Our work provides a route toward scaled-up synthesis of high-quality monolayer MoS2 for electronic and optoelectronic devices.

Scalable Growth of High-Quality Polycrystalline MoS2 Monolayers on SiO2 with Tunable Grain Sizes

Restoration of graphene from graphene oxide by defect repair

Graphene-based strain sensors have attracted much attention recently. Usually, there is a trade-off between the sensitivity and resistance of such devices, while larger resistance devices have higher energy consumption. In this paper, we report a tuning of both sensitivity and resistance of graphene strain sensing devices by tailoring graphene nanostructures. For a typical piezoresistive nanographene film with a sheet resistance of ∼100 KΩ/□, a gauge factor of more than 600 can be achieved, which is 50× larger than those in previous studies. These films with high sensitivity and low resistivity were also transferred on flexible substrates for device integration for force mapping. Each device shows a high gauge factor of more than 500, a long lifetime of more than 104 cycles, and a fast response time of less than 4 ms, suggesting a great potential in electronic skin applications.

Guibai Xie

Papers

Epitaxial growth of single-domain graphene on hexagonal boron nitride

Ultra-sensitive strain sensors based on piezoresistive nanographene films

Scalable Growth of High-Quality Polycrystalline MoS2 Monolayers on SiO2 with Tunable Grain Sizes

Restoration of graphene from graphene oxide by defect repair

Tunable piezoresistivity of nanographene films for strain sensing.