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

다중혈관 관상동맥 환자에서 y-문합을 이용하여 양쪽 내흉동맥만을 사용한 우회술의 조기 성적

[신간의 별자리x] 우리/미술, 그리고 ‘슬픔의 박물관’

The semiconductor ZnO has gained substantial interest in the research community in part because of its large exciton binding energy (60meV) which could lead to lasing action based on exciton recombination even above room temperature. Even though research focusing on ZnO goes back many decades, the renewed interest is fueled by availability of high-quality substrates and reports of p-type conduction and ferromagnetic behavior when doped with transitions metals, both of which remain controversial. It is this renewed interest in ZnO which forms the basis of this review. As mentioned already, ZnO is not new to the semiconductor field, with studies of its lattice parameter dating back to 1935 by Bunn [Proc. Phys. Soc. London 47, 836 (1935)], studies of its vibrational properties with Raman scattering in 1966 by Damen et al. [Phys. Rev. 142, 570 (1966)], detailed optical studies in 1954 by Mollwo [Z. Angew. Phys. 6, 257 (1954)], and its growth by chemical-vapor transport in 1970 by Galli and Coker [Appl. Phys. ...

/pdf/a-comprehensive-review-of-zno-materials-and-devices-21a3zjadem.pdf

A comprehensive review of zno materials and devices

Jenny Schneider,*,† Masaya Matsuoka,‡ Masato Takeuchi,‡ Jinlong Zhang, Yu Horiuchi,‡ Masakazu Anpo,‡ and Detlef W. Bahnemann*,† †Institut fur Technische Chemie, Leibniz Universitaẗ Hannover, Callinstrasse 3, D-30167 Hannover, Germany ‡Faculty of Engineering, Osaka Prefecture University, 1 Gakuen-cho, Sakai Osaka 599-8531, Japan Key Lab for Advanced Materials and Institute of Fine Chemicals, East China University of Science and Technology, Shanghai 200237, China

Understanding TiO2 photocatalysis: mechanisms and materials.

We propose a widegap II–VI semiconductor alloy, MgxZn1−xO, for the fabrication of heteroepitaxial ultraviolet light emitting devices based on ZnO. The c-axis oriented MgxZn1−xO films were epitaxially grown by pulsed laser deposition on ZnO epitaxial films and sapphire (0001) substrates using ceramic targets. Solid solution films were prepared with Mg content up to x=0.33, achieving a band gap of 3.99 eV at room temperature. MgO impurity phase segregated at x⩾0.36. Lattice constants of MgxZn1−xO films changed slightly (∼1%), increasing in a axis and decreasing in c-axis direction with increasing x. These films showed ultraviolet photoluminescence at energies from 3.36 (x=0) to 3.87 eV (x=0.33) at 4.2 K.

/pdf/mgxzn1-xo-as-a-ii-vi-widegap-semiconductor-alloy-2c2qrivoww.pdf

MgxZn1−xO as a II–VI widegap semiconductor alloy

Combinatorial laser molecular-beam epitaxy method was employed to fabricate epitaxial ZnO thin films doped with all the 3d transition metal (TM) ions in a high throughput fashion The solubility behavior of TM ions was discussed from the viewpoints of the ionic radius and valence state The magneto-optical responses coincident with absorption spectra were observed for Mn- and Co-doped samples Cathodoluminescence spectra were studied for Cr-, Mn-, Fe-, and Co-doped samples, among which Cr-doped ZnO showed two sharp peaks at 297 eV and 371 eV, respectively, at the expense of the exciton emission peak of pure ZnO at 325 eV Different magnetoresistance behavior was observed for the samples codoped with n-type carriers Ferromagnetism was not observed for Cr- to Cu-doped samples down to 3 K

High throughput fabrication of transition-metal-doped epitaxial ZnO thin films: A series of oxide-diluted magnetic semiconductors and their properties

Electric, thermal, optical, and magnetic properties have been investigated for ferromagnetic (ferrimagnetic) ordered double perovskites, A2CrReO6 (A=Sr and Ca) Sr2CrReO6 is found to be a metallic ferromagnet with a high Curie temperature (TC=635 K), possibly the highest-TC half metal among the perovskite family By contrast, Ca2CrReO6 is a ferromagnetic Mott insulator with TC of 360 K

Metallic ordered double-perovskite Sr2CrReO6 with maximal Curie temperature of 635 K

We report on the observation of stimulated emission in ZnO/MgxZn1−xO superlattices well above room temperature. Two kinds of superlattices grown by laser molecular-beam epitaxy showed clear systematics on the quantum subband levels in absorption and spontaneous emission spectra. Stimulated emission with excitonic origin could be observed at very low optical pumping levels. The threshold excitation intensity changed from 11 to 40 kW/cm2, and the emission energy could be tuned between 3.2 and 3.4 eV, depending on the well thickness and/or the Mg content in the barrier layers. The excitonic stimulated emission could be observed up to 373 K and the characteristic temperature was as high as 87 K.

/pdf/room-temperature-stimulated-emission-of-excitons-in-zno-mg-6lfzb480t7.pdf

Room-temperature stimulated emission of excitons in ZnO/(Mg, Zn)O superlattices

Ultrafine-grained materials are attractive for achieving superplastic elongations provided the grains are reasonably stable at elevated temperatures. Since the strain rate in superplasticity varies inversely with the grain size raised to a power of two, a reduction in grain size to the submicrometer level leads to the occurrence of superplastic flow within the region of high strain rate superplasticity at strain rates >10−2 s−1. This paper tabulates and examines the various reports of superplasticity in ultrafine-grained materials. It is shown that these materials exhibit many characteristics similar to conventional superplastic alloys including strain rates that are consistent with the standard model for superplastic flow and the development of internal cavitation during the flow process.

/pdf/principles-of-superplasticity-in-ultrafine-grained-materials-55yh5kjthf.pdf

Megumi Kawasaki

Papers

MgxZn1−xO as a II–VI widegap semiconductor alloy

High throughput fabrication of transition-metal-doped epitaxial ZnO thin films: A series of oxide-diluted magnetic semiconductors and their properties

Metallic ordered double-perovskite Sr2CrReO6 with maximal Curie temperature of 635 K

Room-temperature stimulated emission of excitons in ZnO/(Mg, Zn)O superlattices

Principles of superplasticity in ultrafine-grained materials