Parallelization and performance tuning of molecular dynamics code with OpenMP

An OpenMP approach was proposed to parallelize the sequential molecular dynamics(MD) code on shared memory machines. When a code is converted from the sequential form to the parallel form, data dependence is a main problem. A traditional sequential molecular dynamics code is anatomized to find the data dependence segments in it, and the two different methods, i.e., recover method and backward mapping method were used to eliminate those data dependencies in order to realize the parallelization of this sequential MD code. The performance of the parallelized MD code was analyzed by using some performance analysis tools. The results of the test show that the computing size of this code increases sharply form 1 million atoms before parallelization to 20 million atoms after parallelization, and the wall clock during computing is reduced largely. Some hot-spots in this code are found and optimized by improved algorithm. The efficiency of parallel computing is 30% higher than that of before, and the calculation time is saved and larger scale calculation problems are solved.

Molecular dynamics simulations of point defects in plutonium grain boundaries

A modified analytic embedded atom method （MAEAM） potential is constructed for fcc 5-Pu. Molecular dynamics （MD） simulations with the potential are performed to investigate the interactions between two symmetrical tilt grain boundaries （GBs） and point defects such as He atom, vacancy and self-interstitial atom （SIA） in Pu. The calculated results show that point defect formation energies are on average lower than those in the lattice but variations from site to site along the GBs are very remarkable. Both substitutional and interstitial He atoms are trapped at GBs. Interstitial He atom is more strongly bound at the GB core than the substitutional He atom. The binding energy of SIA at GB core is higher than those of He atom and vacancy. GB core can bind many He atoms and SIAs due mainly to the fact that it contains many vacancies. Compared with He atom and SIA, the vacancy far from GB core is difficult to diffuse into the core. The GBs can act as sinks and sources of He atoms and SIAs, which may be a reason for the swelling of Pu after a period of self-irradiation because of the higher concentration of vacancy in the bulk.

Effects of Technical Conditions on Structure, Morphology and Crystalline Size of Nanocrystalline Nd-Doped Ceria Powders

Nanocrystalline solid solution CeO2-Nd2O3 powders were prepared by low temperature combustion process.Special attention was paid to the influence of the glycine/metal ratio and calcination temperature on the powders phase structure, morphology and particle size.TG-DSC curves and XRD peaks of different glycine/metal ratio show that smaller particle size can be obtained with a slightly fuel-deficient ratio.XRD results indicate that the as-prepared powders are crystallized in a single fluorite structure.The crystalline size ranges from 9 to 24 nm, which increases with the increase of calcination temperature.The lower SEM images were characterized by the spongy and form-like microstructure of the powders.Organic agent may be gradually eliminated by high temperature calcination process.

Adsorption of hydrogen atoms on Pd (211), (311) and (511) stepped defective surfaces

Using embedded-atom-method potential for Pd and MORSE potential for the interaction between H and Pd atoms, the adsorption properties of H atoms on Pd (211), (311) and (511) stepped defective surfaces were calculated systematically. For Pd (311) surface, it is found that the four-fold hollow sites H4 are the preferable sites for H atoms being adsorbed on these Pd defective surfaces. The sites H4 are the most stable adsorbed sites and the three-fold hollow sites Hf and Hh are metastable ones. The calculated results are in reasonable agreement with the HREELS experiment results. For the (211) and (511) stepped defective surfaces of Pd, our calculation shows that the most stable adsorption sites are H5 and H2 respectively, both of them are four fold hollow sites.

Investigation of Fe-Ni-B and Fe-Cr-B Ultrafine Amorphous Alloy Powders Prepared by Chemical Reduction

Ultrafine amorphous alloy powders of spherical shape with diameters from 10 to 50nm for Fe-Ni-B and Fe-Cr-B were prepared by chemical reduction. The amorphous structure of two powders was identified by X-ray diffraction. The B concentrations for the two alloy systems did not change dramatically, as the preparation condition changed. An oxide film covered up the powders. The maximum magnetization decreased as increasing the content of Ni or Cr.

Effect of Cerium on the Properties of CuPNiSn Amorphous Alloys

CuPNiSn amorphous alloys are good brazing materials at medium temperature for replacement of silver bearing brazing materials.The crystallization temperature,wettability,tensile strength of Cu-Cu joints and the microstructure of joints for three compositional series are reported.Some rare earth elements were added in two series.It has been found that grains are refined and the tensile strengths increase as in- creasing rare earth content.The results also show that the brittle fracture turns to plastic one for the joints with reducing amount of(Ni+Sn),and the tensile strength is increased.

Phenomenological Studies on Internal Friction of Noncrystalline Materials in Structural Relaxation Processes

Based on not only the ideas of phenomenological investigations about the internal friction of crystalline materials but also the studies on the internal friction laws of noncrystalline materials during structural relaxation processes in recent years,the method of making relaxation cell is put out.In the method,traditional mechanics parameter model and two-level model are unified,so phenomenological studies on the internal friction of noncrystalline materials during structural relaxation processes are made and a new relaxation law is formed.

Adsorption of CH_(3)OD on Si(ll1)Surface at Different Temperatures

Adsorption of deuterated methanol(CH_(3) OD)on Si(111)surface has been studied at different temperatures by means of thermal desorption spectroscopy.For the adsorption temperature below 420℃,the desorption peak of hydrogen kept up almost unchanged at 510℃(±70℃).But the desorption peak temperature of hydrogen increased obviously for the adsorption temperature above 420℃.We have also found an interesting change in desorption energy of hydrogen.

Design of Rapid Thermal Processing for Large Diameter Wafer

The relationship between the arrangement of tungsten-halogen lamps and the uniformity of irradiance received by the wafer is discussed, and a sort of ayial-symmetrical lamps-array is designed to guarantee that the irradiation on the edge is approximately the same as the one on the center of the wafer. The magnitude of temperature on the wafer vs. the power of tungsten-halogen lamps is calculated numerically.

Influences of Injection Barrier and Mobility on Recombination Rate and Zone in OLEDs

The luminous efficiency of organic light-emitting devices depends on the recombination probability of electrons injected at the cathode and holes at the anode. A theoretical model to calculate the distribution of current densities and the recombination rate in organic single layer devices is presented taking into account the charge injection process at each electrode, charge transport and recombination in organic layer. The calculated results indicate that efficient single-layer devices are possible by adjusting the barrier heights at two electrodes and the carrier mobilities. Lowering the barrier heights can improve the electroluminescent(EL) efficiency pronouncedly in many cases, and efficient devices are still possible using an ohmic contact to inject the low mobility carrier, and a contact limited contact to inject the high mobility carrier. All in all, high EL efficiency needs to consider sufficient recombination, enough injected carriers and well transport.

Quantum Mechanical Study on Tunnelling and Ballistic Transport of Nanometer Si MOSFETs

Using self-consistent calculations of million-atom SchrSdinger-Poisson equations, we investigate the I-V characteristics of tunnelling and ballistic transport of nanometer metal oxide semiconductor field effect transistors （MOSFET） based on a full 3-D quantum mechanical simulation under nonequilibtium condition. Atomistic empirical pseudopotentials are used to describe the device Hamiltonian and the underlying bulk band structure. We find that the ballistic transport dominates the I-V characteristics, whereas the effects of tunnelling cannot be neglected with the maximal value up to 0.8mA/μm when the channel length of MOSFET scales down to 25 nm. The effects of tunnelling transport lower the threshold voltage Vt. The ballistic current based on fully 3-D quantum mechanical simulation is relatively large and has small on-off ratio compared with results derived from the calculation methods of Luo et al.

The MAEAM Model and Anharmonic Theory for the Bulk Modulus of A1 Metal

The modified analytic embedded atom method （MAEAM） model and the anharmonic theory are used to study the bulk modulus of fcc A1 metal. The result shows that the bulk modulus can be described by a quadratic function of temperature. The result is in good agreement with the experimental data and theoretical results calculated by the first principle calculation etc. This outcome indicates that the temperature dependence of the bulk modulus for f cc A1 metal can be academically studied with the MAEAM model combining with the anharmonic theory.

Energy transfer probability in organic electrophosphorescence device with dopant

Based on the energy transfer process from host to dopant in an organic electrophosphorescent （EP） device, the expression of energy transfer probability （η） between the host （TPD） and guest （Ir（ppy）3） EP systems was proposed. The results show that： （1） The rate of the triplet energy transfer （KHG and KGH） increases exponentially with increasing donor-acceptor molecular distance （R）, whereas decreases as the intermolecular distance （RHH） increases from 0.8 to 2.4 nm. Furthermore, KGH changes more quickly than KHG. （2） The energy transfer probability （η） increases as R reduces, and the RHH changes can be safely neglected for R〈0.9 nm. The situation changes for 0.9nm〈 R 〈 1.1nm, RHH （〈1nm） plays an essential role when η changes and increases with the latter. However, if R〉1.1nm, the transfer probability will be below zero. Here, the energy transfer principle may be less important, and the high electroluminescence （EL） quantum efficiency of phosphorescent system will be attributed to the direct electron-hole recombination in phosphorescent molecules. （3） The η will increase when the Forster radius （R0） increases or Gibb＇s energy decreases.

Sol-gel derived HA/TiO_2 double coatings on Ti scaffolds for orthopaedic applications

Hydroxyapatite/titania (HA/TiO2) double layers were coated onto Ti scaffolds throughout for orthopaedic applications by sol-gel method. Differential scanning calorimetry (DSC), thermogravimetric analysis (TG) and X-ray diffractometry (XRD) were used for the characterisation of the phase transformations of the dried gels and coated surface structures. Scanning electron microscope (SEM) equipped with energy dispersive spectrometry (EDS) was used for the observation and evaluation of the morphology and phases of the surface layers and for the assessment of the in vitro tests. The in vitro assessments were performed by soaking the HA/TiO2 double coated samples into the simulated body fluid (SBF) for various periods. The TiO2 dipping-coating method at a speed of 12 cm/min, followed by a heat treatment at 600 ℃ for 20 min. The HA la lyaeyre wr wasa ssu cbosaetqeude bnytl ya dipping-coated on the outer surface at the same speed and then heat-treated at difference temperatures. The results indicat that the HA phase begins to crystallize after a heat treatment at 560 ℃. The crystallinity increases obviously at 760 ℃. SEM observations find no delamination or crack at the interfaces of HA/TiO2 and TiO2/Ti. The HA/TiO2 coated Ti scaffolds displays excellent bone-like apatite forming ability when it is soaked into SBF. Ti scaffolds after HA/TiO2 double coatings can be anticipated as promising implant materials for orthopaedic

High-order plasmon resonances in an Ag/Al_2O_3 core/shell nanorice

Using numerical simulation, we investigate the high-order plasmon resonances in individual nanostructures of an Ag nanorice core surrounded by an Al2O3 shell. The peak positions of localized surface plasmon resonances （LSPRs） are red-shifted exponentially with the increase of the dielectric shell thickness. This is due to the exponential decay of electromagnetic field intensity in the direction perpendicular to the interface. This exponential red-shift depends on the wavelength of the resonance peak instead of the resonance order. In addition, we find that the LSPRs in an Ag nanorice of 60-nm width can be perfectly described by a single linear function. These features make nanorice an ideal platform for sensing applications.

Structural defects in L1_0 FePt by modified analytic embedded-atom method

The structural defects of L10 FePt are investigated by the molecular dynamics (MD) with a modified analytic embedded-atom method (MAEAM). The L10 ordered structure of FePt is relaxed from a trial fcc structure. The defect formation energies are calculated. The vacancy formation energies of Fe and Pt are 1.89 eV and 2.11 eV respectively. The antisite formation energy of Fe in Pt sublattice is 0.35 eV. The antisite formation energy of Pt in Fe sublattice is 0.09 eV. The tendency of the vacancy formation energy is in agreement with other calculation. The point defect structure types are Pt antisite in rich-Pt side and Fe antisite in rich-Fe side.

A Particle Interacting with V-shaped Potential Decorated by a Dirac Delta Function Interaction at Center

Schr ? 为在一个排斥或漂亮的迪拉克三角洲功能相互作用在中心装饰的塑造 V 的潜力的一个粒子的 dinger 方程被解决，没有装饰，在原来的系统的平同等值的状态上表明点相互作用的关键影响。作为吸引力增加的力量，没有限制，扎根的州的精力掉下来；并且在无穷地大的吸引力的限制，扎根的状态走近一个单个州。我们的分析和结论能乐意地被概括到任何一个维的系统一个粒子在中心加迪拉克三角洲函数相互作用与对称的潜力交往。

USB Dual-Mode Function IP Core Development

This paper describes the specification and implement of a Universal Serial Bus （USB） dual-mode function IP core used for embedded system. Controlled by micro controller/CPU, the novel IP core can function as a USB host controller or USB peripheral controller. When configured as a USB host controller, it supports all USB 1.1 transaction types; supports automatic preamble insertion, and automatic SOF generation and transmission. Otherwise, when it is configured as a USB device by a microprocessor, it operates as a USB peripheral controller comvliant with USB2.0 svecification.

Focusing Properties in Photonic Crystal Structure Formed by Air Holes in Dielectric Background with Concave Interface

We investigate the focusing properties of photonic crystal structures with a concavo-concave as the photonic crystal boundary. The photonic crystal is constituted by air holes parallelly distributed in a uniform dielectric. A good-quality focus of a plane wave can appear out of the photonic crystal structure, and a strong far field focus is also formed from the photonic crystal interface. A negative-refractive beam at the frequency 0.195 （2πc/α） for the excited Bloch wave mode near the Brillouin zone edges under all incident angles are obtained by simulation.