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

Graphene devices on standard SiO(2) substrates are highly disordered, exhibiting characteristics that are far inferior to the expected intrinsic properties of graphene. Although suspending the graphene above the substrate leads to a substantial improvement in device quality, this geometry imposes severe limitations on device architecture and functionality. There is a growing need, therefore, to identify dielectrics that allow a substrate-supported geometry while retaining the quality achieved with a suspended sample. Hexagonal boron nitride (h-BN) is an appealing substrate, because it has an atomically smooth surface that is relatively free of dangling bonds and charge traps. It also has a lattice constant similar to that of graphite, and has large optical phonon modes and a large electrical bandgap. Here we report the fabrication and characterization of high-quality exfoliated mono- and bilayer graphene devices on single-crystal h-BN substrates, by using a mechanical transfer process. Graphene devices on h-BN substrates have mobilities and carrier inhomogeneities that are almost an order of magnitude better than devices on SiO(2). These devices also show reduced roughness, intrinsic doping and chemical reactivity. The ability to assemble crystalline layered materials in a controlled way permits the fabrication of graphene devices on other promising dielectrics and allows for the realization of more complex graphene heterostructures.

Boron nitride substrates for high-quality graphene electronics

Graphene-Like Two-Dimensional Materials

A two-dimensional crystal of molybdenum disulfide (MoS2) monolayer is a photoluminescent direct gap semiconductor in striking contrast to its bulk counterpart. Exfoliation of bulk MoS2 via Li intercalation is an attractive route to large-scale synthesis of monolayer crystals. However, this method results in loss of pristine semiconducting properties of MoS2 due to structural changes that occur during Li intercalation. Here, we report structural and electronic properties of chemically exfoliated MoS2. The metastable metallic phase that emerges from Li intercalation was found to dominate the properties of as-exfoliated material, but mild annealing leads to gradual restoration of the semiconducting phase. Above an annealing temperature of 300 °C, chemically exfoliated MoS2 exhibit prominent band gap photoluminescence, similar to mechanically exfoliated monolayers, indicating that their semiconducting properties are largely restored.

Photoluminescence from Chemically Exfoliated MoS2

Graphene based materials: Past, present and future

Micromechanics of pseudo-single-asperity friction: Effects of nanometer-scale roughness

The Effect of Internal Delamination Damage on the Tensile Strength of Aeronautical Composites

Superlubricity Relevant in Hard Disk Drive Applications

Confined nanospaces provide a new platform to promote catalytic reactions. However, the mechanism of catalytic enhancement in the nanospace still requires insightful exploration due to the lack of direct visualization. Here, we report operando investigations on the etching and growth of graphene in a two-dimensional (2D) confined space between graphene and a Cu substrate. We observed that the graphene layer between the Cu and top graphene layer was surprisingly very active in etching (more than 10 times faster than the etching of the top graphene layer). More strikingly, at a relatively low temperature (∼530 °C), the etched carbon radicals dissociated from the bottom layer, in turn feeding the growth of the top graphene layer with a very high efficiency. Our findings reveal the in situ dynamics of the anomalous confined catalytic processes in 2D confined spaces and thus pave the way for the design of high-efficiency catalysts.

Visualizing the Anomalous Catalysis in Two-Dimensional Confined Space.

Abstract Mechanical vibration, as an alternative of application of solid/liquid lubricants, has been an effective means to modulate friction at the macroscale. Recently, atomic force microscopy (AFM) experiments and model simulations also suggest a similar vibration-induced friction reduction effect for nanoscale contact interfaces, although an additional external vibration source is typically needed to excite the system. Here, by introducing a piezoelectric thin film along the contact interface, we demonstrate that friction measured by a conductive AFM probe can be significantly reduced (more than 70%) when an alternating current (AC) voltage is applied. Such real-time friction modulation is achieved owing to the localized nanoscale vibration originating from the intrinsic inverse piezoelectric effect, and is applicable for various material combinations. Assisted by analysis with the Prandtl—Tomlinson (P—T) friction model, our experimental results suggest that there exists an approximately linear correlation between the vibrational amplitude and the relative factor for perturbation of sliding energy corrugation. This work offers a viable strategy for realizing active friction modulation for small-scale interfaces without the need of additional vibration source or global excitation that may adversely impact device functionalities. 

https://link.springer.com/content/pdf/10.1007/s40544-021-0552-y.pdf

Qunyang Li

Papers

Micromechanics of pseudo-single-asperity friction: Effects of nanometer-scale roughness

The Effect of Internal Delamination Damage on the Tensile Strength of Aeronautical Composites

Superlubricity Relevant in Hard Disk Drive Applications

Visualizing the Anomalous Catalysis in Two-Dimensional Confined Space.

Vibration-induced nanoscale friction modulation on piezoelectric materials