双颗粒凝聚气溶胶的吸湿增长模型及散射特性

基于单颗粒气溶胶吸湿增长模型,分别建立了亲水性和亲疏水性双颗粒凝聚气溶胶的吸湿增长模型,并利用离散偶极子近似方法计算了不同相对湿度时两种凝聚粒子的散射特性.结果表明:在40％～90％湿度范围内,亲水性双颗粒凝聚气溶胶[以氯化钠(NaCl)-硝酸钠(NaNO3)颗粒为例]的散射系数存在两次跃变,而散射系数跃变的位置和增幅...     

Influences of surface effects and large deformation on the resonant properties of ultrathin silicon nanocantilevers

The purpose of the present work is to quantify the influences of the discrete nature,the surface effects,and the large deformation on the bending resonant properties of long and ultrathin 100 silicon nanocantilevers.We accomplish this by using an analytical semi-continuum Keating model within the framework of nonlinear,finite deformation kinematics.The semi-continuum model shows that the elastic behaviors of the silicon nanocantilevers are size-dependent and surfacedependent,which agrees well with the molecular dynamics results.It also indicates that the dominant effect on the fundamental resonant frequency shift of the silicon nanocantilever is adsorption-induced surface stress,followed by the discrete nature and surface reconstruction,whereas surface relaxation has the least effect.In particular,it is found that a large deformation tends to increase the nonlinear fundamental frequency of the silicon nanocantilever,depending not only on its size but also on the surface effects.Finally,the resonant frequency shifts due to the adsorption-induced surface stress predicted by the current model are quantitatively compared with those obtained from the experimental measurement and the other existing approach.It is noticed that the length-to-thickness ratio is the key parameter that correlates the deviations in the resonant frequencies predicted from the current model and the empirical formula.     

Mechanical properties of silicon nanobeams with an undercut evaluated by combining the dynamic resonance test and finite element analysis

Mechanical properties of silicon nanobeams are of prime importance in nanoelectromechanical system applications.A numerical experimental method of determining resonant frequencies and Young’s modulus of nanobeams by combining finite element analysis and frequency response tests based on an electrostatic excitation and visual detection by using a laser Doppler vibrometer is presented in this paper.Silicon nanobeam test structures are fabricated from silicon-oninsulator wafers by using a standard lithography and anisotropic wet etching release process,which inevitably generates the undercut of the nanobeam clamping.In conjunction with three-dimensional finite element numerical simulations incorporating the geometric undercut,dynamic resonance tests reveal that the undercut significantly reduces resonant frequencies of nanobeams due to the fact that it effectively increases the nanobeam length by a correct value △L,which is a key parameter that is correlated with deviations in the resonant frequencies predicted from the ideal Euler-Bernoulli beam theory and experimentally measured data.By using a least-square fit expression including △L,we finally extract Young’s modulus from the measured resonance frequency versus effective length dependency and find that Young’s modulus of a silicon nanobeam with 200-nm thickness is close to that of bulk silicon.This result supports that the finite size effect due to the surface effect does not play a role in the mechanical elastic behaviour of silicon nanobeams with thickness larger than 200 nm.     

Mechanical properties an undercut evaluated resonance test and of silicon nanobeams with by combining the dynamic finite element analysis

Mechanical properties of silicon nanobeams are of prime importance in nanoelectromechanical system applications. A numerical experimental method of determining resonant frequencies and Young＇s modulus of nanobeams by combining finite element analysis and frequency response tests based on an electrostatic excitation and visual detection by using a laser Doppler vibrometer is presented in this paper. Silicon nanobeam test structures are fabricated from silicon-oninsulator wafers by using a standard lithography and anisotropic wet etching release process, which inevitably generates the undercut of the nanobeam clamping. In conjunction with three-dimensional finite element numerical simulations incorporating the geometric undercut, dynamic resonance tests reveal that the undercut significantly reduces resonant frequencies of nanobeams due to the fact that it effectively increases the nanobeam length by a correct value △L, which is a key parameter that is correlated with deviations in the resonant frequencies predicted from the ideal Euler-Bernoulli beam theory and experimentally measured data. By using a least-square fit expression including △L, we finally extract Young＇s modulus from the measured resonance frequency versus effective length dependency and find that Young＇s modulus of a silicon nanobeam with 200-nm thickness is close to that of bulk silicon. This result supports that the finite size effect due to the surface effect does not play a role in the mechanical elastic behaviour of silicon nanobeams with thickness larger than 200 nm.     

基于PSO-BP神经网络的探空湿度太阳辐射误差修正

采用计算流体动力学(CFD)软件仿真太阳辐射偏干误差可获得无线探空仪的湿度修正因子,提高了湿度廓线的精度,有助于提升天气预报、气候预测及气象灾害预报预警能力。但湿度修正因子存在明显的时空分布特性,采用CFD方法对每条湿度廓线进行修正计算量庞大。针对这一问题,以CFD软件仿真出典型气压、太阳辐射量和太阳高度角下的温度误差作为数据样本,通过粒子群优化(PSO)的BP神经网络构建预测模型,对探空湿度太阳辐射温度误差进行预测,并利用饱和水汽压逼近公式推算湿度测量的修正因子。研究结果表明,以南京探空站某一天的探空数据作为测试对象,CFD计算和PSO-BP预测的湿度测量太阳辐射误差吻合度较好,说明PSO-BP神经网络预测方法能够对湿度廓线的太阳辐射偏干误差进行有效修正,而且可显著提高修正效率。     

单轴应变对BaHfO3电子结构与光学性质的调制影响

从第一性原理出发,在广义梯度近似(GGA)下,采用基于密度泛函理论的平面波超软赝势计算方法,着重研究了单轴应变对钙钛矿型陶瓷材料BaHfO3电子结构与光学性质的调制影响。研究结果表明:无应变作用时,BaHfO3是一种宽禁带绝缘体;施加单轴应变后其逐渐呈现半导体材料的特征。BaHfO3带隙随拉应变增加线性减小,压应变与带隙则具有明显的非线性关系。对光学性质的分析发现:施加压(拉)应变后,介电函数虚部尖峰增多(减小),光学吸收带边产生蓝移(红移)。此外,单轴应变作用下BaHfO3的静态介电常数和折射率均变大。上述研究表明施加单轴应变有效调制了BaHfO3的电子结构和光学性质,计算结果为应变BaHfO3光电材料的设计与应用提供了一定的理论依据。     

Influences of surface effects and large deformation on the resonant properties of ultrathin silicon nanocantilevers

The purpose of the present work is to quantify the influences of the discrete nature, the surface effects, and the large deformation on the bending resonant properties of long and ultrathin 〈100〉 silicon nanocantilevers. We accomplish this by using an analytical semi-continuum Keating model within the framework of nonlinear, finite deformation kinematics. The semi-continuum model shows that the elastic behaviors of the silicon nanocantilevers are size-dependent and surface-dependent, which agrees well with the molecular dynamics results. It also indicates that the dominant effect on the fundamental resonant frequency shift of the silicon nanocantilever is adsorption-induced surface stress, followed by the discrete nature and surface reconstruction, whereas surface relaxation has the least effect. In particular, it is found that a large deformation tends to increase the nonlinear fundamental frequency of the silicon nanocantilever, depending not only on its size but also on the surface effects. Finally, the resonant frequency shifts due to the adsorption-induced surface stress predicted by the current model are quantitatively compared with those obtained from the experimental measurement and the other existing approach. It is noticed that the length-to-thickness ratio is the key parameter that correlates the deviations in the resonant frequencies predicted from the current model and the empirical formula.     

新超导体MgCNi3的虚晶掺杂研究

用全势线性缀加平面波方法,考虑局域自旋密度近似研究虚晶掺杂MgCNi₃的超导电性和磁性.计算了自旋极化能带结构、体弹性模量和它对压力的导数、原子磁矩m及其变化率.计算结果表明，对于电子掺杂的Mg_1-xAl_xCNi₃(0≤x≤0.5)，超导电性和磁涨落随掺杂量的增加逐渐减小.空穴掺杂的Mg_1-xNa_xCNi₃,在x＝0.12处出现铁磁相变，超导电性消失.在MgCNi₃少量空穴掺杂区域(0≤x<0.12)，表现为超导与磁涨落共存的不稳定状态. 关键词： 超导电性 能带结构 态密度 磁性     

第一性原理研究[111]晶向硅纳米线电子结构，光学性质与压阻特性的应变效应

基于密度泛函理论体系下的广义梯度近似（GGA），利用第一性原理方法计算研究了单轴应变对[111]晶向硅纳米线的电子结构、光学性质以及压阻性质的影响．能带结构和光学性质的结果表明：压应变导致硅纳米线的带隙明显线性减小，且使其由直隙半导体转变为间隙半导体，而施加拉应变后硅纳米线仍为直隙半导体材料，但是带隙略有减小，且价带顶附近的能带线产生了较为复杂的变化．由于能带的应变效应导致其光学性质也相应发生了较大改变：拉应变使硅纳米线的介电峰出现宽化现象，低能区内的光吸收增强，静态折射率和反射率峰值增大，而压应变的效果则相反．结合能带结构与压阻系数计算模型得到的压阻特性结果表明：随着压应变的增加压阻系数单调减小，这主要归因于空穴浓度随压应变显著变化引起的；而拉应变作用时，压阻系数呈现波动趋势，这主要是由于空穴有效传输质量的增加程度和载流子浓度的增加程度不同而相互竞争导致的．上述计算结果表明，设计基于硅纳米线的光电和力电器件时，需考虑其应变效应．