硅单粒子位移损伤多尺度模拟研究

本文结合分子动力学方法和动力学蒙特卡罗方法, 研究了单个粒子入射硅引起的位移损伤缺陷的产生和演化过程; 基于Shockley-Read-Hall理论计算了单个粒子入射引起的位移损伤缺陷导致的泄漏电流增加及其演化过程, 比较了缺陷退火因子与泄漏电流退火因子之间的差异, 并将计算结果与实验值进行了对比. 结果表明, 计算泄漏电流时, 仅考虑一种缺陷的情况下缺陷退火因子与泄漏电流退火因子相同, 考虑两种缺陷类型情况下二者在数值上有所区别, 但缺陷退火因子仍能在一定程度上反映泄漏电流的退火行为. 分子动力学模拟中采用Stillinger-Weber势函数和Tersoff势函数时缺陷退火因子和泄漏电流退火因子与实验结果一致, 基于Stillinger-Weber势函数的计算结果与实验值更为接近.     

基于优化核极限学习机的风电功率时间序列预测

针对时间序列预测,在单隐层前馈神经网络的基础上,基于进化计算的优化策略,提出了一种优化的核极限学习机(optimized kernel extreme learning machine,O-KELM)方法.与极限学习机(extreme learning machine,ELM)方法相比,核极限学习机(kernel extreme learning machine,KELM)方法无须设定网络隐含层节点的数目,以核函数表示未知的隐含层非线性特征映射,通过正则化最小二乘算法计算网络的输出权值,它能以极快的学习速度获得良好的推广性.在KELM的基础上,分别将遗传算法、模拟退火、微分演化三种进化算法用于模型的结构输入选择、正则化系数以及核参数的优化选取,以进一步提高网络的性能.将O-KELM方法应用于标准Mackey-Glass混沌时间序列预测及某地区的风电功率时间序列预测实例中,在同等条件下,还与优化的极限学习机(optimized extreme learning machine,O-ELM)方法进行比较.实验结果表明,所提出的O-KELM方法在预测精度上优于O-ELM方法,表明了其有效性.     

旋翼叶片回波建模与闪烁现象机理分析

对旋翼叶片回波建模与闪烁现象进行了综合研究.基于散射点散射系数和分布情况,构建了旋翼叶片回波的散射点模型,并分析了散射点分布对回波的影响;在此基础上研究了回波时域闪烁现象的物理散射机理,并结合时频分析和横向分辨率分析了微多普勒特征及时频域闪烁现象;对两类不同分布间隔的散射点模型进行了仿真,并与积分模型进行对比性实验,结果验证了闪烁现象物理分析的合理性.该研究成果在旋翼目标的探测识别领域具有一定的理论与应用价值.     

X波段新型低阻抗高功率微波源的模拟研究

提出了一种新型低阻抗高功率微波源,能在单个器件内产生两束锁相的相干高功率微波,对两束相干微波进行功率合成有望在单个高功率微波器件中实现更高的功率输出.粒子模拟结果显示,在电压687 k V、磁场0.8 T时,该微波源整体阻抗36?,两束微波的频率都为9.72 GHz,输出功率分别为1.20 GW和2.58 GW,功率效率分别为28%和30%;两束输出微波之间频率抖动小于±3 MHz,相位差抖动小于±3?.     

Constraining Lorentz invariance violation from the continuous spectra of short gamma-ray bursts

In some quantum gravity theories, a foamy structure of space-time may lead to Lorentz invariance violation(LIV). As the most energetic explosions in the Universe, gamma-ray bursts(GRBs) provide an effect way to probe quantum gravity effects. In this paper, we use the continuous spectra of 20 short GRBs detected by the Swift satellite to give a conservative lower limit of quantum gravity energy scale MQG. Due to the LIV effect, photons with different energy have different velocities. This will lead to the delayed arrival of high energy photons relative to low energy ones. Based on the fact that the LIV-induced time delay cannot be longer than the duration of a GRB,we present the most conservative estimate of the quantum gravity energy scales from 20 short GRBs. The strictest constraint, M_(QG) 5.05 × 10~(14) GeV in the linearly corrected case, is from GRB 140622 A. Our constraint on MQG,although not as tight as previous results, is the safest and most reliable so far.     

Structural and anisotropic elastic properties of hexagonal MP (M = Ti,Zr, Hf) monophosphides determined by first-principles calculations

First-principles calculations were performed to investigate the structural properties, phase stabilities, elastic properties and thermal conductivities of MP (M = Ti, Zr, Hf) monophosphides. These monophosphides are thermodynamically and mechanically stable. Values for the bulk modulus B, shear modulus G, Young’s modulus E and Poisson’s ratio ν were calculated by Voigt–Reuss–Hill approximation. The mechanical anisotropy was discussed via several anisotropy indices and three-dimensional (3D) surface constructions. The order of elastic anisotropy is ZrP > HfP > TiP. The minimum thermal conductivities of these monophosphides were investigated using Clarke’s model and Cahill’s model. The results revealed that these monophosphides are suitable for use as thermal insulating materials and that their minimum thermal conductivities are anisotropic.     

Computational studies on two novel energetic nitrogen‐rich compounds based on tetrazolone

Two novel energetic nitrogen‐rich compounds 1,4‐diaminotetrazol‐5‐one ( DATO ) and 1,4‐dinitrotetrazol‐5‐one ( DNTO ) were proposed first and studied by quantum chemistry method with B3LYP/6‐31G* level of theory. The optimized geometry, IR predicted spectrum and thermochemical parameters, frontier molecular orbitals and molecular electrostatic potential were calculated for inspecting the electronic structure, molecular stability and chemical reactivity. The important macroscopic properties including density, enthalpy of formation, detonation parameters and impact sensitivity have been predicted as well. As a result, two designed compounds DATO and DNTO possess positive enthalpy of formation (395.79 and 342.77 kJ/mol), impressive detonation parameters (D = 8.80 km/s, P = 33.69 GPa; D = 8.89 km/s, P = 34.98 GPa) superior to the remarkable explosive RDX, acceptable sensitivities and might be promising candidates of energetic materials. Copyright © 2015 John Wiley & Sons, Ltd.     

Enhanced Exfoliation Effect of Solid Auxiliary Agent On the Synthesis of Biofunctionalized MoS2 Using Grindstone Chemistry

Mass production and commercial availability are prerequisites for the viability and wide application of MoS₂. Here, we demonstrate enhanced grindstone chemistry for a one‐step synthesis of biofunctionalized MoS₂. By adding a SiO₂ auxiliary agent the exfoliation efficiency increases from 16.23% to 58.59% and a rapid and high‐yield exfoliation of MoS₂ is seen. SiO₂ exhibits a fragmentation effect, which reduces the lateral size and facilitates the exfoliation of MoS₂, thus inducing a high‐efficient paradigm in the top‐down fabrication of biofunctionalized MoS₂ nanosheets. The as‐prepared MoS₂‐chitosan (MoS₂‐CS) nanosheets display complete disaggregation and homogeneous dispersion, as well as a high content of chitosan (ca. 20 wt%). As a proof‐of‐concept application, the MoS₂‐CS nanosheets act as a biosorbent for Pb^II removal, exhibiting a good adsorption capacity and recyclability. This green and facile enhanced grindstone chemistry with minimal use of organic solvents and high‐throughput efficiency can be extended to the fabrication of other biocompatible inorganic 2D analogues for a variety of applications.     

Topological nature of in‐gap bound states in disordered large‐gap monolayer transition metal dichalcogenides

We propose a physical model based on disordered (a hole punched inside a material) monolayer transition metal dichalcogenides (TMDs) to demonstrate a large‐gap quantum valley Hall insulator. We find an emergence of bound states lying inside the bulk gap of the TMDs. They are strongly affected by spin–valley coupling, rest‐ and kinetic‐mass terms and the hole size. In addition, in the whole range of the hole size, at least two in‐gap bound states with opposite angular momentum, circulating around the edge of the hole, exist.Their topological insulator (TI) feature is analyzed by the Chern number, characterized by spacial distribution of their probabilities and confirmed by energy dispersion curves (energy vs. angular momentum). It not only sheds light on overcoming low‐temperature operating limitation of existing narrow‐gap TIs, but also opens an opportunity to realize valley‐ and spin‐qubits. (© 2016 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)