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

Several hundred thousands of tons of ZnO are used by per year, e.g. as an additive to concrete or to rubber. In the field of optoelectronics, ZnO holds promises as a material for a blue/UV optoelectronics, alternatively to GaN, as a cheap, transparent, conducting oxide, as a material for electronic circuits, which are transparent in the visible or for semiconductor spintronics. The main problem is presently, however, a high, reproducible and stable p-doping. We review in this contribution partly critically the material growth, fundamental properties of ZnO and of ZnO-based nanostructures, doping as well as present and future applications, with emphasis on the electronic and optical properties including stimulated emission. (© 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)

ZnO : From basics towards applications

Refractory high-entropy alloys (HEAs) are a class of emerging multi-component alloys, showing superior mechanical properties at elevated temperatures and being technologically interesting. However, they are generally brittle at room temperature, fail by cracking at low compressive strains and suffer from limited formability. Here we report a strategy for the fabrication of refractory HEA thin films and small-sized pillars that consist of strongly textured, columnar and nanometre-sized grains. Such HEA pillars exhibit extraordinarily high yield strengths of ∼ 10 GPa--among the highest reported strengths in micro-/nano-pillar compression and one order of magnitude higher than that of its bulk form--and their ductility is considerably improved (compressive plastic strains over 30%). Additionally, we demonstrate that such HEA films show substantially enhanced stability for high-temperature, long-duration conditions (at 1,100 °C for 3 days). Small-scale HEAs combining these properties represent a new class of materials in small-dimension devices potentially for high-stress and high-temperature applications.

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Ultrastrong ductile and stable high-entropy alloys at small scales.

Mechanical behavior of high-entropy alloys

Real-time observations were made of the shape change from pyramids to domes during the growth of germanium-silicon islands on silicon (001). Small islands are pyramidal in shape, whereas larger islands are dome-shaped. During growth, the transition from pyramids to domes occurs through a series of asymmetric transition states with increasing numbers of highly inclined facets. Postgrowth annealing of pyramids results in a similar shape change process. The transition shapes are temperature dependent and transform reversibly to the final dome shape during cooling. These results are consistent with an anomalous coarsening model for island growth.

Transition states between pyramids and domes during Ge/Si island growth

Phosphorus-mediated growth of Ge quantum dots on Si(001)

Ferrous shape memory alloy, Fe41Ni28Co17Al11.5Ta2.5B0.05, has shown large superelastic strain and strength in previous study. In the fabrication of this alloy, aging process is crucial for the formation of shape memory effect/superelasticity. However, its phase evolution on aging time is not clearly known. In this study, we systematically studied the phase diagram of this alloy on aging time. It is found that the unaged alloy shows a strain glass transition. With the aging time proceeding, the martensitic transformation gradually emerges. The phase diagram can be explained by the formation of coherent precipitates induced by aging. The heterogeneous strain between coherent precipitates and matrix is the driving force responsible for the emerging martensitic transformation. The generic explanation is supposed to be useful in martensitic transformation engineering for developing novel shape memory alloys from non-transforming materials.

Phase diagram of FeNiCoAlTaB ferrous shape memory alloy on aging time

Recently, the memory effect was observed in Er stabilized β-MnO2 metal oxide semiconductor structure. In this work, the electric properties and mechanism of charge tunneling and trapping are studied by combining frequency-dependent capacitance-voltage curves, variable sweep range capacitance-voltage curves, and current-voltage curves. The charge traps are identified to be deep donors in β-MnO2. The deep donor level is close to the valance band, which results in the asymmetric enlargement in variable sweep range capacitance-voltage curves. Resonant tunneling and Fowler-Nordheim tunneling mechanisms are observed at low and high voltages, respectively. All these phenomena can be explained by the proposed model as a whole. The experimental evidence shows that Er-stabilized β-MnO2 is a good candidate charge storage material in nonvolatile memory devices.

Charge tunneling and trapping in Er stabilized β-MnO2 films for memory applications

A memory effect is reported for Er-stabilized beta-MnO2 films made of highly orientation-aligned textured nanocrystals. The films are composed of nanocrystals with a size of about 20 nm. The crystalline direction along the growth direction is almost along beta-MnO2 , but the one in the plane is disordered. Er doping can effectively enhance the thermal stability of beta-MnO2 up to 850 degrees C, which is essential for its future application in industry. A memory effect has been observed for both as-grown and annealed samples. The mechanism of the memory effect was found by analysis to be charge trapping by carrier injection, from either the bottom or the top electrode. For the annealed sample, a low leakage current was achieved, which is about 5 orders of magnitude smaller than that of the as-grown sample. The results show that beta-MnO2 is a promising candidate material for nonvolatile memory applications.

Growth and memory effect of Er-stabilized β-MnO2 films grown on Si substrates

In-situ annealing at a high temperature of 640°C was performed for a low temperature grown Si capping layer, which was grown at 300°C on SiGe self-assembled quantum dots with a thickness of 50 nm. Square nanopits, with a depth of about 8 nm and boundaries along 〈110〉, are formed in the Si capping layer after annealing. Cross-sectional transmission electron microscopy observation shows that each nanopit is located right over one dot with one to one correspondence. The detailed migration of Si atoms for the nanopit formation is revealed by in-situ annealing at a low temperature of 540°C. The final well-defined profiles of the nanopits indicate that both strain energy and surface energy play roles during the nanopit formation, and the nanopits are stable at 640°C. A subsequent growth of Ge on the nanopit-patterned surface results in the formation of SiGe quantum dot molecules around the nanopits.

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Jian Cui

Papers

Phosphorus-mediated growth of Ge quantum dots on Si(001)

Phase diagram of FeNiCoAlTaB ferrous shape memory alloy on aging time

Charge tunneling and trapping in Er stabilized β-MnO2 films for memory applications

Growth and memory effect of Er-stabilized β-MnO2 films grown on Si substrates

Formation of Nanopits in Si Capping Layers on SiGe Quantum Dots