Ab initio study on the anisotropy of mechanical behavior and deformation mechanism for boron carbide

The mechanical properties and deformation mechanisms of boron carbide under a-axis and c-axis uniaxial compression are investigated by ab initio calculations based on the density functional theory.Strong anisotropy is observed.Under a-axis and c-axis compression,the maximum stresses are 89.0 GPa and 172.2 GPa respectively.Under a-axis compression,the destruction of icosahedra results in the unrecoverable deformation,while under c-axis compression,the main deformation mechanism is the formation of new bonds between the boron atoms in the three-atom chains and the equatorial boron atoms in the neighboring icosahedra.     

Influence of Al3Ni crystallisation origin particles on hot deformation behaviour of aluminium based alloys

Abstract

Binary Al–Ni, Al–Mg and ternary Al–Mg–Ni alloys containing various dispersions and volume fraction of second-phase particles of crystallisation origin were compressed in a temperature range of 200–500 °C and at strain rates of 0.1, 1, 10, 30 s^?1 using the Gleeble 3800 thermomechanical simulator. Verification of axisymmetric compression tests was made by finite-element modelling. Constitutive models of hot deformation were constructed and effective activation energy of hot deformation was determined. It was found that the flow stress is lowered by decreasing the Al₃Ni particle size in case of a low 0.03 volume fraction of particles in binary Al–Ni alloys. Intensive softening at large strains was achieved in the alloy with a 0.1 volume fraction of fine Al₃Ni particles. Microstructure investigations confirmed that softening is a result of the dynamic restoration processes which were accelerated by fine particles. In contrast, the size of the particles had no influence on the flow stress of ternary Al–Mg–Ni alloy due to significant work hardening of the aluminium solid solution. Atoms of Mg in the aluminium solid solution significantly affect the deformation process and lead to the growth of the effective activation energy from 130–150 kJ/mol in the binary Al–Ni alloys to 170–190 kJ/mol in the ternary Al–Mg–Ni alloy.     

Modeling of surface stress effects on bending behavior of nanowires: Incremental deformation theory

The surface stress effects on bending behavior of nanowires have recently attracted a lot of attention. In this letter, the incremental deformation theory is first applied to study the surface stress effects upon the bending behavior of the nanowires. Different from other linear continuum approaches, the local geometrical nonlinearity of the Lagrangian strain is considered, therefore, the contribution of the surface stresses is naturally derived by applying the Hamilton's principle, and influence of the surface stresses along all surfaces of the nanowires is captured. It is first shown that the surface stresses along all surfaces have contribution not only on the effective Young's modulus of the nanowires but also on the loading term in the governing equation. The predictions of the effective Young's modulus and the resonance shift of the nanowires from the current method are compared with those from the experimental measurement and other existing approaches. The difference with other models is discussed. Finally, based on the current theory, the resonant shift predictions by using both the modified Euler-Bernoulli beam and the modified Timoshenko beam theories of the nanowires are investigated and compared. It is noticed that the higher vibration modes are less sensitive to the surface stresses than the lower vibration modes.     

基于在轨成像物理机理的立体测绘相机建模与仿真

基于在轨成像物理机理的立体测绘相机成像建模与仿真综合考虑了大气辐射传输、卫星运行平台、光学系统成像、相机辐射响应等各个环节,采用数值模拟技术进行精确建模,可用于进行成像过程端到端的完整分析,评估成像系统设计可行性及成像质量。本文以可见光立体测绘相机为例,采用高精度高、分辨率地表物理模型作为输入源,首先结合立体测绘相机内外方位元素计算正视相机和前视相机CCD光敏面各亚像元区域中心的观测向量,然后根据目标相机的成像参数得到地面目标在相机入瞳处的辐亮度,最后通过光线追迹算法和光学系统点扩散函数模型计算探测器靶面的辐通量,经由探测器辐射响应模型得到数字影像。实验结果表明,正视相机几何物理模型定位精度达124 m,前视相机定位精度达193 m,能够较为可靠地模拟出立体影像,模拟方法可行。     

Numerical investigation of the deformation mechanism of a bubble or a drop rising or falling in another fluid

A numerical method for simulating the motion and deformation of an axisymmetric bubble or drop rising or falling in another infinite and initially stationary fluid is developed based on the volume of fluid （VOF） method in the frame of two incompressible and immiscible viscous fluids under the action of gravity, taking into consideration of surface tension effects. A comparison of the numerical results by this method with those by other works indicates the validity of the method. In the frame of inviseid and incompressible fluids without taking into consideration of surface tension effects, the mechanisms of the generation of the liquid jet and the transition from spherical shape to toroidal shape during the bubble or drop deformation, the increase of the ring diameter of the toroidal bubble or drop and the decrease of its cross-section area during its motion, and the effects of the density ratio of the two fluids on the deformation of the bubble or drop are analysed both theoretically and numerically.     

Dynamic investigation of the finite dissolution of silicon particles in aluminum melt with a lower dissolution limit

The finite dissolution model of silicon particles in the aluminum melt is built and calculated by the finite difference method, and the lower dissolution limit of silicon particles in the aluminum melt is proposed and verified by experiments, which could be the origin of microinhomogeneity in aluminum-silicon melts. When the effects of curvature and interface reaction on dissolution are not considered; the dissolution rate first decreases and later increases with time. When the effects of curvature and interface reaction on dissolution are considered, the dissolution rate first decreases and later increases when the interface reaction coefficient （k） is larger than 10 1, and the dissolution rate first decreases and later tends to be constant when k is smaller than 10-3. The dissolution is controlled by both diffusion and interface reaction when k is larger than 10-3, while the dissolution is controlled only by the interface reaction when k is smaller than 10-4.     

不同取向下单晶铁纳米线拉伸行为的模拟研究

本文利用分子动力学模拟的方法研究了不同取向、尺寸和温度因素对单晶体心立方铁纳米线的拉伸变形行为的影响.铁纳米线轴向初始取向分别为<001>、<110>、<111>、<102>、<112>,模拟了不同温度(10～700 K)和不同尺寸范围(1.5～5 nm)下的变形机制.研究结果表明取向、尺寸和温度会显著影响单晶体心立方铁纳米线的拉伸变形行为.分子动力学模拟结果表明,直径为2 nm的<001>铁纳米线在300 K的拉伸载荷下,主要通过孪晶的模式发生变形,最后拉伸取向转变为<110>.而在700 K下,<001>铁纳米线的拉伸变形模式由滑移主导.不同初始取向在不同温度和尺寸下其变形机制截然不同,这导致了铁纳米线不同的力学性能.本文系统性地研究了在不同取向下的铁纳米线变形机制随尺寸和温度变化发生的转变.     

基于分数阶流变模型的铁基块体非晶合金黏弹性行为研究

采用分数阶黏弹单元替代经典模型中的黏壶, 结合非晶合金在外加载荷作用下的微观结构演化, 建立了以分数阶微积分表示的非晶合金黏弹性本构模型. 并根据Hertz弹性理论及分数阶黏弹性本构模型, 推导了块体非晶合金在纳米压痕球形压头下的位移与载荷及时间关系式. 基于推导的解析式, 对铁基块体非晶合金在表观弹性区的纳米压痕位移与载荷及时间曲线进行了非线性拟合分析. 相较于整数阶模型, 分数阶模型不仅具有较高的拟合精度, 其拟合参数能敏锐地反应加载速率对块体非晶合金黏弹性行为的影响, 且参数的变化规律与载荷作用下非晶合金微观结构演化呈现出较强的相关性.     

A finite element analysis of the reactive element effect in oxidation of chromia-forming alloys

In many situations, failures such as spallation or cracking occur when chromia-forming alloys are subjected to high-temperature thermal treatment. On the other hand, a small amount of reactive element addition can remarkably increase the adherence between chromia scales and alloys. A two-dimensional finite element model has been developed to analyze the effects of reactive elements on the selective oxidation of chromia scale-forming binary alloys. The quantitative relation between the diffusivities of chromium ions and the activities of reactive element (yttrium) has been derived for the first time and has been incorporated with a continuum thermodynamic model accounting for stress–diffusion interaction in the oxidation of Cr–Fe alloys. The model predicts that the diffusivities of Cr ions are affected by the activities of reactive element compounds, which eventually leads to a decrease of the interfacial spallation driving force, as well as an increase of the interfacial adherence.     

铜基大块非晶合金添加微量元素对腐蚀行为的影响机理研究

通过分子动力学方法模拟了Cu-Al合金液相,然后模拟降温过程得到Cu-Al非晶合金.通过计算机编程建立了Cu-Al-M非晶基体、Cu-Al-M非晶表面及吸附O原子Cu-Al-M非晶表面原子结构模型.利用实空间连分数方法,研究了添加微量合金元素Zr,Nb,Ta,V,Y,Sc对Cu基大块非晶合金的腐蚀行为的影响机理.研究发现合金元素Zr,Nb,Ta,V,Sc不向清洁Cu基非晶表面偏聚,但除Y外向有氧吸附的表面偏聚,说明有氧吸附后Cu基非晶表面偏聚发生逆转.键级积分计算表明Zr,Nb,Ta,V,Y,Sc元素均增大与氧之间的结合力,易形成氧化膜,提高Cu基大块非晶的耐蚀性.稀土Y提高Cu基大块非晶的耐蚀性可能是由于它向合金与氧化膜界面偏聚并提高了合金与氧化膜的结合力.     

A negative answer to a Rieffel’s question on the behavior of K-groups under strict deformation quantization

In this paper, we address one of the questions raised by Rieffel in his collection of questions on deformation quantization. The question is whether the K-theory groups remain the same under flabby strict deformation quantizations. By “deforming” the question slightly, we produce a negative answer to the question.     

机翼变形的双激光器实时测量原理

在飞机机身的上下位置分别安装一个激光器,提出了一种实时测量在飞行过程中机翼弹性变形量的方法。以激光器与安装反射镜的机翼顶端之间的测量距离数据为依据,得到机翼或机身上任意点的实时变形量。机翼或机身上任意点的实时变形量是从机翼变形数据库中提取的数据量计算得到。根据弹性薄板理论,利用理想二维梁为例说明了该方法的实现过程,并且进行仿真说明。该方法对实时测量机翼弹性变形量具有普遍意义和实际应用价值。     

基于演化博弈论的行人与机动车冲突演化机理研究

行人与机动车冲突时,各自都会在经过简单判断后以一定的概率选择通过.本文根据人车冲突的实际情景提出基础收益、冲突损失、等待损失以及互让损失的概念,据此构建行人与机动车的冲突博弈矩阵,并依据演化分析范式,建立人车冲突演化的动力学模型.对不同交通情形下均衡点的位置、稳定性以及系统演化机理进行深入分析,发现不同的行人与机动车的冲突损失和等待损失相对大小,对应系统的演化方向不同,可能的演化方向包括"人让车","车让人","人让车,同时车让人"以及"人不让车,车不让人".此外,定义机会损失的交通概念,据此分析系统关于行人与机动车的互让损失以及机会损失的灵敏度,发现行人或机动车互让损失的增加对于各自通过概率有着上升促进和下降抑制作用,而机会损失的作用恰好与互让损失相反.本文建立的动力学模型可以为人车冲突演化方向的宏观调控提供理论依据.     

空间遥感器调焦机构组件动特性分析

为了研究某种空间遥感器调焦机构组件的动特性,对其进行了锤击法模态试验。通过采用有限元分析软件MSC/NASTRAN对空间遥感器调焦机构组件进行模态分析,得到了空间遥感器调焦机构组件的低阶固有振动频率和主振型。对空间遥感器调焦机构组件试验模态与计算模态进行了对比,并进行了相关性分析和评估。通过空间遥感器调焦机构组件试验模态与计算模态的对比可知:前四阶的固有频率相对误差均在5%以内;模态置信准则判据(MAC)的值均在0.95左右;模态贡献因子(MPF)的值均在0.9左右。说明空间遥感器调焦机构组件计算模态与试验模态具有比较好的相关性,有限元模型比较准确地反映了实际的空间遥感器调焦机构组件的动特性,并为空间遥感器调焦机构的进一步设计提供了依据。     

CuCl催化下苯炔与环己烯乙炔偶联反应机理的理论研究

利用密度泛函理论(DFT)研究了Cu Cl催化下苯炔与环己烯乙炔偶联反应的微观反应机理.在B3LYP/6-31+G*基组水平上(Cu采用了赝势基组Lan L2DZ)优化了反应过程中所有化合物的几何构型并计算了频率,通过能量、频率和振动方式确定了中间体和过渡态的真实性.此外,在同等基组水平上还运用了分子中的原子理论讨论了成键临界点的电荷密度的变化,运用了自然键轨道理论讨论了键的性质与轨道间的相互作用.为了提高计算精度,在6-311+G*基组水平上计算了反应机理中所有物质在气相及溶剂化下的单点能,得到与6-31+G*基组计算相同的结论.结论表明Cu Cl对苯炔与1-乙炔基环己烯偶联反应起到了有效的催化作用,且计算所得结论与实验结果相符合.     

A measure of statistical complexity based on predictive information with application to finite spin systems

We propose the binding information as an information theoretic measure of complexity between multiple random variables, such as those found in the Ising or Potts models of interacting spins, and compare it with several previously proposed measures of statistical complexity, including excess entropy, Bialek et al.?s predictive information, and the multi-information. We discuss and prove some of the properties of binding information, particularly in relation to multi-information and entropy, and show that, in the case of binary random variables, the processes which maximise binding information are the ‘parity’ processes. The computation of binding information is demonstrated on Ising models of finite spin systems, showing that various upper and lower bounds are respected and also that there is a strong relationship between the introduction of high-order interactions and an increase of binding-information. Finally we discuss some of the implications this has for the use of the binding information as a measure of complexity.     

铸造锌铝合金稀土变质机理的电子理论研究

根据分子动力学理论建立了液态锌铝合金ZA27的模型，结合计算机编程构造出了ZA27合金α 相与液相共存时的原子结构模型，利用递归方法计算了稀土固溶于晶粒内和富集于结晶前沿 时的电子结构.由此得出：稀土处于相界区比在晶内更稳定，从而解释了稀土在α相内溶解 度很小，结晶时富集于结晶前沿液体中的事实；稀土处于液态和晶态的结构能差相对于铝较 大解释了稀土在相界前的富集使α晶枝产生熔断、游离、增殖的观点.原子间的键级积分计 算也表明，稀土处于结晶前沿液体中与铝相比不容易结晶到晶体表面，起到阻碍晶粒长大， 细化晶粒的作用，这就从电子层次解释了稀土的变质机理. 关键词： 电子结构 液固相界原子结构模型 稀土变质机理     

A cellular automaton model based on empirical observations of a driver’s oscillation behavior reproducing the findings from Kerner’s three-phase traffic theory

In this paper, we propose a new cellular automaton model based on the well known three-phase traffic theory. The model takes into account the mechanism of a driver’s oscillation behavior obtained from engineering experiments in real traffic conditions. This mechanism shows the inner competition between speed adaptation and distance adjustment effects. The speed adaptation effect leads to synchronized flow, whereas a pinch region emerges, associated with the spontaneous occurrence of wide moving jams, due to distance over-adjustment. Numerical simulations are carried out both with periodic and with open boundary conditions in order to investigate the spatiotemporal features of traffic flow. The results indicate that our model is able to reproduce the three distinct traffic phases and exhibit the four congested patterns upstream of an isolated on-ramp, which is in good consistency with the results predicted from the three-phase theory.     

外壳层最近邻交换相互作用对Blume-Capel模型相变行为的影响

利用有效场理论研究了纳米管上双模随机晶场中混合自旋Blume-Capel模型的相变行为。结果表明,系统相变行为与取值概率、晶场强度比值、晶场参数、温度以及外壳层最近邻交换相互作用密切相关。取值概率、晶场强度比值、晶场参数和外壳层最近邻交换相互作用等诸多因素相互竞争,影响系统的一级和二级相变以及临界点。     

A theoretical study of the water gas shift reaction mechanism on Cu(1 1 1) model system

The water gas shift (WGS) reaction is an important reaction system and has wide applications in several processes. However, the mechanism of the reaction is still in dispute. In this paper we have investigated the reaction mechanism on the model Cu(1 1 1) system using the density functional method and slab models. We have characterized the kinetics and the thermodynamics of the four reaction pathways containing 24 elementary steps and computed the reaction potential energy surfaces. Calculations show that the formate (HCOO) intermediate mechanism (CO + OH → HCOO → CO₂ + H) and the associative mechanism (CO + OH → CO₂ + H) are kinetically unlikely because of the high formation barrier. On the other hand, the carboxyl (HOCO) intermediate mechanism (CO + OH → HOCO → CO₂ + H) and the redox mechanism (CO + O → CO₂) are demonstrated to be feasible. Our calculations also indicate that surface oxygen atoms can reduce the barriers of both water dissociation and HOCO decomposition significantly. The calculated potential energy surfaces show that the water dissociation which produces OH groups is the rate-determining step at the initial stage of the reaction or in the absence of surface oxygen atoms. With the development of the reaction or in the presence of oxygen atoms on the surface, CO + OH → HOCO and CO + O → CO₂ become the rate-limiting step for the carboxyl and redox mechanisms, respectively.