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

Approaches, Derivatives and Applications Vasilios Georgakilas,† Michal Otyepka,‡ Athanasios B. Bourlinos,‡ Vimlesh Chandra, Namdong Kim, K. Christian Kemp, Pavel Hobza,‡,§,⊥ Radek Zboril,*,‡ and Kwang S. Kim* †Institute of Materials Science, NCSR “Demokritos”, Ag. Paraskevi Attikis, 15310 Athens, Greece ‡Regional Centre of Advanced Technologies and Materials, Department of Physical Chemistry, Faculty of Science, Palacky University Olomouc, 17. listopadu 12, 771 46 Olomouc, Czech Republic Center for Superfunctional Materials, Department of Chemistry, Pohang University of Science and Technology, San 31, Hyojadong, Namgu, Pohang 790-784, Korea Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, v.v.i., Flemingovo naḿ. 2, 166 10 Prague 6, Czech Republic

Functionalization of Graphene: Covalent and Non-Covalent Approaches, Derivatives and Applications

Interpretation of X-ray Powder Diffraction Patterns . By H. Lipson and H. Steeple. Pp. viii + 335 + 3 plates. (Mac-millan: London; St Martins Press: New York, May 1970.) £4.

X-Ray Diffraction

The role of extended and point defects, and key impurities such as C, O, and H, on the electrical and optical properties of GaN is reviewed. Recent progress in the development of high reliability contacts, thermal processing, dry and wet etching techniques, implantation doping and isolation, and gate insulator technology is detailed. Finally, the performance of GaN-based electronic and photonic devices such as field effect transistors, UV detectors, laser diodes, and light-emitting diodes is covered, along with the influence of process-induced or grown-in defects and impurities on the device physics.

Gan : processing, defects, and devices

Light-Emitting Diodes. (Monographs in Electrical and Electronic Engineering.) By A. A. Bergh and P. J. Dean. Pp. viii+591. (Clarendon: Oxford; Oxford University: London, 1976.) £22.

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Light-emitting diodes

The effect of an electron blocking layer (EBL) on the efficiency droop in InGaN/GaN multiple quantum well light-emitting diodes (LEDs) is investigated. At low current density, the LEDs with a p-AlGaN EBL show a higher external quantum efficiency (EQE) than LEDs without an EBL. However, the EQE of LEDs without an EBL is higher than LEDs with an EBL as injection current density is increased. The improved EQE of LEDs without an EBL at high current density is attributed to the increased hole injection efficiency.

Effect of electron blocking layer on efficiency droop in InGaN/GaN multiple quantum well light-emitting diodes

We report the growth of high-quality GaN on a Si(111) substrate using a five step-graded AlxGa1−xN (x=0.87–0.07) interlayer between GaN epilayer and AlN buffer layer by ultrahigh vacuum chemical vapor deposition. The crack density and the surface roughness of the GaN layer grown on the graded AlxGa1−xN interlayer were substantially reduced, compared to those of GaN grown on an AlN buffer layer. Significant improvement in the structural and optical properties of the GaN layer was also achieved by the use of a graded interlayer. These results are attributed to the decrease of the lattice mismatch between GaN and AlN layer, and the reduction of the thermal stress by the graded interlayer.

Effects of step-graded AlxGa1−xN interlayer on properties of GaN grown on Si(111) using ultrahigh vacuum chemical vapor deposition

The orientational crossover phenomena in a radio frequency (rf) sputtering growth of TiN films were studied in in situ, real time synchrotron x-ray scattering experiments. For the films grown with pure Ar sputtering gas, the crossover from the (002)-oriented grains to the (111)-oriented grains occurred as the film thickness was increased. As the sputtering power was increased, the crossover thickness, at which the growth orientation changes from the 〈002〉 to the 〈111〉 direction, seemed to decrease. The addition of N2 besides Ar as sputtering gas suppressed the crossover, and consequently resulted in the (002) preferred orientation without exhibiting the crossover. We attribute the observed crossover phenomena to the competition between the surface and the strain energy. The x-ray powder diffraction, the x-ray reflectivity, and the ex situ atomic force microscopy surface topology studies consistently suggest that the microscopic growth front was in fact always the (002) planes. In the initial stage of grow...

Preferred orientation of TiN films studied by a real time synchrotron x-ray scattering

Tests performed in different regimes reveal the interplay of two edge-enhancement mechanisms in radiological images taken with coherent synchrotron light. The relative weight of the two mechanisms, related to refraction and to Fresnel edge diffraction, can be changed in a controlled way. This makes it possible to obtain different images of the same object with complementary information.

Coherence-enhanced synchrotron radiology : refraction versus diffraction mechanisms.

We report that the behavior of a low-energy π plasmon excitation in a single layer graphene (SLG) can be modified by doping external potassium (K) atoms, a feature demanded to realize the graphene plasmonics. Using high-resolution electron-energy-loss spectroscopy, we find that upon K-doping the π plasmon energy increases by 1.1 eV due to the K-induced electron density up to n = 7 × 1013 cm−2 in SLG. The four modified dispersions for different K-dopings, however, are found to merge into a single universal curve when plotted in the dimensionless coordinates indicating that the unique plasmonic character of SLG is preserved despite the K-dopings.

Do Young Noh

Papers

Effect of electron blocking layer on efficiency droop in InGaN/GaN multiple quantum well light-emitting diodes

Effects of step-graded AlxGa1−xN interlayer on properties of GaN grown on Si(111) using ultrahigh vacuum chemical vapor deposition

Preferred orientation of TiN films studied by a real time synchrotron x-ray scattering

Coherence-enhanced synchrotron radiology : refraction versus diffraction mechanisms.

Control of the π plasmon in a single layer graphene by charge doping