The Uniaxial Tensile Deformation of Ni Nanowire: Atomic-Scale Computer Simulations

The mechanical deformations of nickel nanowire subjected to uniaxial tensile strain at 300 K are simulated by using molecular dynamics with the quantum corrected Sutten-Chen many-body force field. We have used common neighbor analysis method to investigate the structural evolution of Ni nanowire during the elongation process. For the strain rate of 0.1%/ps, the elastic limit is up to about 11% strain with the yield stress of 8.6 GPa. At the elastic stage, the deformation is carried mainly through the uniform elongation of the distances between the layers (perpendicular to the Z-axis) while the atomic structure remains basically unchanged. With further strain, the slips in the {111} planes start to take place in order to accommodate the applied strain to carry the deformation partially, and subsequently the neck forms. The atomic rearrangements in the neck region result in a zigzag change in the stress-strain curve; the atomic structures beyond the region, however, have no significant changes. With the strain close to the point of the breaking, we observe the formation of a one-atom thick necklace in Ni nanowire. The strain rates have no significant effect on the deformation mechanism, but have some influence on the yield stress, the elastic limit, and the fracture strain of the nanowire.

Smaller Deborah number inducing more serrated plastic flow of metallic glass

Spherical nano-indentations of Cu46Zr54 bulk metallic glass (BMG) model systems were performed using molecular dynamics (MD) computer simulations, focusing specifically on the physical origin of serrated plastic flow. The results demonstrate that there is a direct correlation between macroscopic flow serration and underlying irreversible rearrangement of atoms, which is strongly dependent on the loading (strain) rate and the temperature. The serrated plastic flow is, therefore, determined by the magnitude of such irreversible rearrangement that is inhomogeneous temporally. A dimensionless Deborah number is introduced to characterize the effects of strain rate and temperature on serrations. Our simulations are shown to compare favorably with the available experimental observations.

Attosecond x-ray pulse generation by linear Thomson scattering of intense laser beam with relativistic electron

Linear Thomson scattering of a short pulse laser by relativistic electron lids been investigated using computer simulations. It is shown that scattering of an intense laser pulse of similar to 33 fs full width at half maximum, with an electron of gamma(o) = 10 initial energy, generates an ultrashort, pulsed radiation of 76 attoseconds, with a photon wavelength of 2.5 nm in the backward direction. The scattered radiation generated by a highly relativistic electron has superior quality in terms of its pulse width and angular distribution in comparison to the one generated by lower relativistic energy electron.

Hole concentration test of p-type GaN by analyzing the spectral response of p-n(+) structure GaN ultraviolet photodetector

A new method to test the hole concentration of p-type GaN is proposed, which is carried out by analyzing the spectral response of p-n(+) structure GaN ultraviolet photodetector. It is shown that the spectral response of the photodetector changes considerably with reversed bias. It is found that the difference between photodetector's quantum efficiency at two wavelengths, i.e. 250 and 361 nm, varies remarkably with increasing reversed bias. According to the simulation calculation, the most characteristic change occurs at a reversed voltage under which the p-GaN layer starts to be completely depleted. Based on this effect the carrier concentration of p-GaN can be derived.

Method for improving classification performance of neural network based on fuzzy input and network inversion

In order to effectively improve the classification performance of neural network, first architecture of fuzzy neural network with fuzzy input was proposed. Next a cost function of fuzzy outputs and non-fuzzy targets was defined. Then a learning algorithm from the cost function for adjusting weights was derived. And then the fuzzy neural network was inversed and fuzzified inversion algorithm was proposed. Finally, computer simulations on real-world pattern classification problems examine the effectives of the proposed approach. The experiment results show that the proposed approach has the merits of high learning efficiency, high classification accuracy and high generalization capability.

A VSLMS Style Tap-length Learning Algorithm for Structure Adaptation

Compared with the ordinary adaptive filter, the variable-length adaptive filter is more efficient (including smaller., lower power consumption and higher computational complexity output SNR) because of its tap-length learning algorithm, which is able to dynamically adapt its tap-length to the optimal tap-length that best balances the complexity and the performance of the adaptive filter. Among existing tap-length algorithms, the LMS-style Variable Tap-Length Algorithm (also called Fractional Tap-Length Algorithm or FT Algorithm) proposed by Y.Gong has the best performance because it has the fastest convergence rates and best stability. However, in some cases its performance deteriorates dramatically. To solve this problem, we first analyze the FT algorithm and point out some of its defects. Second, we propose a new FT algorithm called 'VSLMS' (Variable Step-size LMS) Style Tap-Length Learning Algorithm, which not only uses the concept of FT but also introduces a new concept of adaptive convergence slope. With this improvement the new FT algorithm has even faster convergence rates and better stability. Finally, we offer computer simulations to verify this improvement.

KINEMATICAL STUDY OF GEXSI1-X/SI STRAINED-LAYER SUPERLATTICE BY A DOUBLE CRYSTAL X-RAY-DIFFRACTION METHOD

Two samples of nominal 20-period Ge0.20Si0.80(5 nm)/Si(25 nm) and Ge0.5Si0.5(5 nm)/Si(25 nm) strained-layer superlattices (SLSs) were studied by the double-crystal X-ray diffraction method. It is convenient to define the perpendicular strains relative to the average crystal. Computer simulations of the rocking curves were performed using a kinematical step model. An excellent agreement between the measured and simulated satellite patterns is achieved. The dependence of the sensitivity of the rocking curves to the structural parameters of the SLS, such as the alloying concentration x and the layer thicknesses and the L component of the reflection g = (HKL), are clearly demonstrated.

兰州重离子加速器冷却储存环注入引出设计及其计算机模拟

环形加速器注入引出方法的研究对提高环内束流的强度、提高引出效率以及束流品质，具有重要的意义。本文对一些常用的环形加速器注入引出方法作了较为详细的研究，并着重对单圈注入、多圈注入与射频堆积以及束流冷却的有机结合作了理论研究和计算机模拟，从理论上实现了重离子束的快速累积。并建立了较完整的计算机程序，对这些多过程的结合进行了模拟，获得了与实验相符的结果。这一理论工作在国内尚属首次，在国际上重离子储存环领域中也是重要的新课题。 本文的研究重点是围绕兰州重离子加速器冷却储存环（HIRFL-CSR）注入引出系统的设计，对CSR主环的多圈注入、射频堆积等束流累积过程、主环的快引出和慢引出过程以及实验环的单圈注入过程进行了详细的计算机模拟，为CSR的束流累积、注入引出系统的工程设计提供了理论依据。

一种7DOF冗余手臂构形的运动学与动力学特性研究

冗余度机构具有高度的灵活性和避障能力,利用冗余自由度可以改善仿人机器人手臂的运动性能。以实现人体手臂的运动特性和操作灵活性为目标,研制了一种7DOF冗余仿人机器人手臂,根据冗余手臂的机构学特点,研究了手臂的运动学和动力学性能,并在工作空间、肘部关节的自运动能力以及手臂自重引起的关节重力矩等方面与其它两种典型的冗余手臂构形进行了比较分析。

基于水下作业系统阻抗力控制水下目标定位

提出了基于水下作业系统阻抗力控制的水下矩形围壁定位方法。水下作业系统末端执行器跟踪期望运动轨迹,通过与水下矩形围壁环境表面接触力反馈信息的变化获得与环境接触的特殊点,计算得到矩形围壁环境相对水下作业系统的位姿。以带有三自由度机械手的水下作业系统为例进行水下矩形围壁目标表面恒力跟踪的计算机仿真,仿真结果表明定位方法可以很好的获得矩形围壁环境的位姿,控制策略具有很好的表面跟踪和力控制能力。

双向联想记忆神经网络的一种编码策略

本文提出一种双向联想记忆神经网络的按‘位’加权编码策略，并给出了求取权值的速推算法．它将Ｋｏｓｋｏ双向联想记忆神经网络按海明距离进行模式匹配的原则，修正为按加权海明距离进行模式匹配，从而可以使得对不满足连续性的所谓“病态结构”的一类样本模式集，同样具有良好的联想能力．对二值图象模式存贮、联想的计算机模拟实验表明，此方法具有优良的性能和实用价值。

机器人机械手的鲁棒性稳定跟踪控制

为工业机器人机械手提出了一种稳定跟踪控制法．这种控制方法由前馈控制器、反馈控制器组成．前馈控制根据期望轨线用计算力矩法得到；反馈控制由线性ＰＩＤ控制项和非线性ＰＤ控制项组成，这种控制方法能使跟踪误差逐渐趋近于零．最后，给出了ＰＵＭＡ５６０机器人的计算机仿真实验验证此控制方法的有效性

分子水平上研究地质流体的物理化学性质

Geological fluids exist in every geosphere of the Earth and play important roles in many processes of material transformations, energetic interchanges and geochemical interactions. To study the physicochemical properties and geochemical behaviors of geological fluids turn Girt to be one of the challenging issues in geosciences. Compared with conventional approaches of experiments and semi-theoretical modeling, computer simulation on molecular level shows its advantages on quantitative predictions of the physicochemical properties of geological fluids under extreme conditions and emerges as a promising approach to find the characteristics of geological fluids and their interactions in different geospheres of the Earth interior.This dissertation systematically discusses the physicochemical properties of typical geological fluids with state-of-the-art computer simulation techniques. The main results can be summarized as follows: (1) The experimental phase behaviors of the systems CH4-C2H6 and. CO2 have been successfully reproduced with Monte Carlo simulations. (2) Through comprehensive isothermal-isobaric molecular dynamics simulations, the PVT data of water hia^e been extended beyond experimental range to about 2000 K and 20 GPa and an improved equation of state for water has been established. (3) Based on extensive computer simulations, am optimized molecular potential for carbon dioxide have been proposed, this model is expected to predict different properties of carbon dioxide (volumetric properties, phase equilibria, heat of vaporization, structural and dynamical properties) with improved accuracies. (4) On the basis of the above researches of the end-members, a set of parameters for unlike interactions has been proposed by non-linear fitting to the ab initio potential surface of CO2-H2O and is superior to the common used mixing rule and the results of prior workers vs/Ith remarkable accuracies, then a number of simulations of the mixture have been carried out to generate data under high temperatures and pressures as an important complement to the limited experiments. (5) With molecular dynamics simulations, various structural, dynamical and thermodynamical properties of ionic solvations and associations have been oomprehensively analyzed, these results not only agree well with experimental data and first principle calculation results, but also reveal some new insights into the microscopic ionic solvation and association processes.