There is, I think, something ethereal about i —the square root of minus one. I remember first hearing about it at school. It seemed an odd beast at that time—an intruder hovering on the edge of reality.

Usually familiarity dulls this sense of the bizarre, but in the case of i it was the reverse: over the years the sense of its surreal nature intensified. It seemed that it was impossible to write mathematics that described the real world in …

I and i

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

Two-dimensional materials are attractive for use in next-generation nanoelectronic devices because, compared to one-dimensional materials, it is relatively easy to fabricate complex structures from them. The most widely studied two-dimensional material is graphene, both because of its rich physics and its high mobility. However, pristine graphene does not have a bandgap, a property that is essential for many applications, including transistors. Engineering a graphene bandgap increases fabrication complexity and either reduces mobilities to the level of strained silicon films or requires high voltages. Although single layers of MoS(2) have a large intrinsic bandgap of 1.8 eV (ref. 16), previously reported mobilities in the 0.5-3 cm(2) V(-1) s(-1) range are too low for practical devices. Here, we use a halfnium oxide gate dielectric to demonstrate a room-temperature single-layer MoS(2) mobility of at least 200 cm(2) V(-1) s(-1), similar to that of graphene nanoribbons, and demonstrate transistors with room-temperature current on/off ratios of 1 × 10(8) and ultralow standby power dissipation. Because monolayer MoS(2) has a direct bandgap, it can be used to construct interband tunnel FETs, which offer lower power consumption than classical transistors. Monolayer MoS(2) could also complement graphene in applications that require thin transparent semiconductors, such as optoelectronics and energy harvesting.

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Single-layer MoS2 transistors

Ultralong beltlike (or ribbonlike) nanostructures (so-called nanobelts) were successfully synthesized for semiconducting oxides of zinc, tin, indium, cadmium, and gallium by simply evaporating the desired commercial metal oxide powders at high temperatures. The as-synthesized oxide nanobelts are pure, structurally uniform, and single crystalline, and most of them are free from defects and dislocations. They have a rectanglelike cross section with typical widths of 30 to 300 nanometers, width-to-thickness ratios of 5 to 10, and lengths of up to a few millimeters. The beltlike morphology appears to be a distinctive and common structural characteristic for the family of semiconducting oxides with cations of different valence states and materials of distinct crystallographic structures. The nanobelts could be an ideal system for fully understanding dimensionally confined transport phenomena in functional oxides and building functional devices along individual nanobelts.

https://science.sciencemag.org/content/sci/291/5510/1947.full.pdf

Nanobelts of Semiconducting Oxides

This review summarizes recent developments in the theory of spin glasses, as well as pertinent experimental data. The most characteristic properties of spin glass systems are described, and related phenomena in other glassy systems (dielectric and orientational glasses) are mentioned. The Edwards-Anderson model of spin glasses and its treatment within the replica method and mean-field theory are outlined, and concepts such as "frustration," "broken replica symmetry," "broken ergodicity," etc., are discussed. The dynamic approach to describing the spin glass transition is emphasized. Monte Carlo simulations of spin glasses and the insight gained by them are described. Other topics discussed include site-disorder models, phenomenological theories for the frozen phase and its excitations, phase diagrams in which spin glass order and ferromagnetism or antiferromagnetism compete, the Ne\'el model of superparamagnetism and related approaches, and possible connections between spin glasses and other topics in the theory of disordered condensed-matter systems.

Spin glasses: Experimental facts, theoretical concepts, and open questions

Microstructural stability of stressed lamellar and fiber composites

The transmission electron micrographs of submicrometer-thick specimens of incommensurate barium sodium niobate obtained by Xiao-qing et al. exhibit textures with lines of disclinations ending in vertices of Friedel index m=+1. These are similar to those observed in nematic-liquid-crystal films with continuously degenerate boundary conditions. The nature of the vertices at which these lines meet permits us to examine the physical and topological basis for the equivalence of the two systems. A four-state clock model, in two dimensions, is shown to predict the observed structure.

Clock-model description of incommensurate ferroelectric films and of nematic-liquid-crystal films

Structure and energy of (111) low-angle twist boundaries in Al, Cu and Ni

Edge dislocation-circular inclusion interactions at elevated temperatures

The results of Monte Carlo simulation of phase separation during binary film coevaporation are presented for a range of deposition conditions. The model employed assumes that phase separation occurs through surface interdiffusion during deposition, while the bulk of the film remains frozen. Simulations were performed on A‐B alloy films having compositions of 10 and 50 vol % solute. For both film compositions, the lateral scale of the domains at the film surface evolves to a steady‐state size during deposition. A power‐law dependence of the steady‐state domain size on the inverse deposition rate is obtained. Simulation microstructures at 50 vol % compare favorably with those obtained in a previous experimental study of phase separation during coevaporation of Al‐Ge films of the same composition. Results of simulations performed at 10 vol % are compared with the predictions of a theoretical model based on the above assumptions. The power‐law exponent obtained from simulations at 10 vol % is different than t...

/pdf/monte-carlo-simulation-of-phase-separation-during-thin-film-4tmidwpxw8.pdf

David J. Srolovitz

Papers

Microstructural stability of stressed lamellar and fiber composites

Clock-model description of incommensurate ferroelectric films and of nematic-liquid-crystal films

Structure and energy of (111) low-angle twist boundaries in Al, Cu and Ni

Edge dislocation-circular inclusion interactions at elevated temperatures

Monte Carlo simulation of phase separation during thin‐film codeposition