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.

/pdf/single-layer-mos2-transistors-6go64w4t3p.pdf

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

A Monte Carlo model for simulating final-stage sintering has been developed. This model incorporates realistic microstructural features (grains and pores), variable surface difusivity, grain-boundary diffusivity, and grain-boundary mobility. A preliminary study of a periodic array of pores has shown that the simulation procedure accurately reproduces theoretically predicted sintering kinetics under the restricted set of assumptions. Studies on more realistic final-stage sintering microstructure show that the evolution observed in the simulation closely resembles microstructures of real sintered materials over a wide range of diffusivity, initial porosity, and initial pore sizes. Pore shrinkage, grain growth, pore breakaway, and reattachment have all been observed. The porosity decreases monotonically with sintering time and scales with the initial porosity and diffusivity along the grain boundary. Deviations from equilibrium pore shapes under slow surface diffusion or fast grain-boundary diffusion conditions yield slower than expected sintering rates.

/pdf/computer-simulation-of-final-stage-sintering-i-model-3vhtyc0trt.pdf

Computer Simulation of Final‐Stage Sintering: I, Model Kinetics, and Microstructure

Dislocation distributions in two dimensions

A Monte Carlo model for dynamic recrystallization has been developed from earlier models used to simulate static recrystallization and grain growth. The model simulates dynamic recrystallization by adding recrystallization nuclei and stored energy continuously with time. The simulations reproduce many of the essential features of dynamic recrystallization. The stored energy of the system, which may be interpreted as a measure of the flow stress, goes through a maximum and then decays, monotonically under some conditions and in an oscillatory manner under others. The principle parameters that were studied were the rate of adding stored energy, AH, and the rate of adding nuclei, AN. As AH increases, for fixed AN, the oscillations decay more rapidly and the asymptotic energy rises. As AN increases, again the oscillations decay more rapidly but the asymptotic stored energy decreases. The mean grain size of the system also oscillates in a similar manner to the stored energy but out of phase by 90 °. The flow stress oscillations occurred for conditions which lead to both coarsening and refinement of the initial grain size. Necklacing of the prior grain structure by new grains were observed for low AH and high AN; it is, however, not an invariable feature of grain refinement. The initial grain size has a profound influence on the microstructure that evolves during the first cycle of recrystallization but at long times, a mean grain size is established which depends on the values of AH and AN alone. Comparison of the relationships between the energy storage rate, maximum and asymptotic stored energy and the grain size suggest that in physical systems the energy storage rate and the nucleation rate are coupled. Comparison of the simulation results with experimental trends suggests that the dependence of nucleation rate on storage should be positive but weak. All of these results were obtained without the addition of special parameters to the model.

Microstructural simulation of dynamic recrystallization

Results from simulations of Ni, Al, Ni/sub 3/Al, and NiAl show long-range, oscillatory surface relaxations that decay exponentially into the bulk. Pure fcc Ni and Al have oscillation periods that are close to the nearest-neighbor distance, independent of crystal face. This is shown to be due to surface smoothing and steric effects. In Ni/sub 3/Al and NiAl, the surface planes are rippled, with the Ni-Ni and Al-Al interlayer spacings oscillating 180/sup 0/ out of phase. Very good agreement between our results and experimentally measured atomic relaxations is obtained.

Oscillatory surface relaxations in Ni, Al, and their ordered alloys.

The structure, thermodynamics, and band gaps in graphene/graphene, boron nitride/boron nitride, and graphene/boron nitride bilayers are determined using several different corrections to first-principles approaches to account for the dispersion interactions. While the density functional dispersion correction, van der Waals density functional, meta--generalized gradient approximation, and adiabatic fluctuation-dissipation theorem methods (ACFDT-RPA) all lead to qualitatively similar predictions, the best accuracy is obtained through the application of the computationally expensive ACFDT-RPA method. We present an accurate ACFDT-RPA-based method to determine bilayer structure, generalized stacking-fault energy (GSFE), and band gaps as a function of the relative translation states of the two layers. The GSFE data clearly identify all of the stable and metastable bilayer translations as well as the barriers between them. This is key for predicting the sliding, formation, and adhesion energies for homo- and hetero-bilayers, as well as for the determination of defects in such multilayer van der Waals systems. These, in turn, provide an accurate approach for determining and manipulating the spatial variation of electronic structure.

/pdf/van-der-waals-bilayer-energetics-generalized-stacking-fault-54bkk77rl3.pdf

David J. Srolovitz

Papers

Computer Simulation of Final‐Stage Sintering: I, Model Kinetics, and Microstructure

Dislocation distributions in two dimensions

Microstructural simulation of dynamic recrystallization

Oscillatory surface relaxations in Ni, Al, and their ordered alloys.

van der Waals bilayer energetics: Generalized stacking-fault energy of graphene, boron nitride, and graphene/boron nitride bilayers