惰性气体原子间相互作用势比较研究

原子间相互作用势是预测惰性气体输运性质的必要输入条件. 文章对描述惰性气体原子间相互作用的Lennard-Jones势、指数排斥势、Hartree-Fock-Dispersion-B (HFD-B)势和唯象势的形式和特点进行了分析. 基于Chapman-Enskog方法, 计算得到了惰性气体在300–5000 K温度区间内基于四种原子相互作用势的黏性和热导率, 并与文献报道的实验和理论计算结果进行了比较. 研究结果表明, 基于Hartree-Fock排斥理论与色散理论发展起来的HFD-B势能够合理反映惰性气体原子相互作用的趋势与特征, 因而可以较好地预测惰性气体的宏观输运性质.     

由热学性质获取氩晶体原子间各阶力常数

本文基于晶格动力学和量子力学微扰理论推导了氩晶体的热膨胀系数和比热与原子间相互作用的各阶力常数之间的关系公式,在此基础上根据热膨胀系数和比热的数据计算了氩晶体内的原子间相互作用的各阶力常数,并根据这些力常数绘制了原子间相互作用势能曲线,经比对发现该势能曲线与Morse势能曲线能较好吻合,这表明,本文提出的从热膨胀系数和比热获取各阶力常数的方法是正确的。     

由热学性质获取氩晶体原子间各阶力常数

本文基于晶格动力学和量子力学微扰理论推导了氩晶体的热膨胀系数和比热与原子间相互作用的各阶力常数之间的关系公式,在此基础上根据热膨胀系数和比热的数据计算了氩晶体内的原子间相互作用的各阶力常数,并根据这些力常数绘制了原子间相互作用势能曲线,经比对发现该势能曲线与Morse势能曲线能较好吻合,这表明,本文提出的从热膨胀系数和比热获取各阶力常数的方法是正确的。     

Ab initio interatomic potentials for low-energy He ion/atom scattering

Ab initio (density functional theory) binary interatomic potentials have been calculated for low-energy He projectile interactions with target atoms having atomic numbers (Z ₂) from 6 to 54 (C to Xe). The calculated potentials cover the energy range that is typical for low-energy ion He ion/atom-scattering spectroscopy (≤2–7 keV, depending on Z ₂). For constant R, the screening function exhibits Z ₂ oscillations that are indicative of the electronic stabilities of the corresponding quasi-molecules; screening function minima are observed for the quasi-molecules that are isoelectronic with the noble gases. The He–Z ₂ interatomic potentials calculated for target elements lighter than Rb are suitable for use in simulations of low-energy ion-scattering experiments. However, the potentials calculated for target atoms heavier than Kr do not offer any clear benefits over the existing empirical potentials. The solid-state potential shift applicable to scattering in metallic solids has been estimated as typically 0 to+10 eV, using a simple thermodynamic model that exploits the similarities between the valence states of an He–Z ₂ quasi-molecule and the corresponding united atom.     

High-pressure equation of state for solid krypton from interatomic potentials

The pressure-volume isotherm for krypton at 300 K is evaluated by the Monte Carlo method using pair and three-body potentials. The pair potentials used are that of Aziz and Slaman and a slightly modified version of their potential which gives better agreement with high-energy scattering data. The three-body potentials considered are the Axilrod-Teller interaction and the first-order three-body exchange interaction as parametrized by Loubeyre. The results are compared with recent measurements at pressures up to 300 kbar and the implications of the comparison are discussed. The best agreement with experiment is found using the Axilrod-Teller interaction as the only many-body interaction, indicating that the three-body exchange interaction is to a large extent canceled by higher many-body interactions, at least in the highly symmetrical environment of the crystal.This paper is dedicted to Howard Reiss on the occasion of his 66th birthday.     

Construction of embedded-atom-method interatomic potentials for alkaline metals （Li,Na,and K） by lattice inversion

The lattice-inversion embedded-atom-method interatomic potential developed previously by us is extended to alkaline metals including Li,Na,and K.It is found that considering interatomic interactions between neighboring atoms of an appropriate distance is a matter of great significance in constructing accurate embedded-atom-method interatomic potentials,especially for the prediction of surface energy.The lattice-inversion embedded-atom-method interatomic potentials for Li,Na,and K are successfully constructed by taking the fourth-neighbor atoms into consideration.These angular-independent potentials markedly promote the accuracy of predicted surface energies,which agree well with experimental results.In addition,the predicted structural stability,elastic constants,formation and migration energies of vacancy,and activation energy of vacancy diffusion are in good agreement with available experimental data and first-principles calculations,and the equilibrium condition is satisfied.     

Analysis of semi-empirical interatomic potentials appropriate for simulation of crystalline and liquid Al and Cu

We investigate the application of embedded atom method (EAM) interatomic potentials in the study of crystallization kinetics from deeply undercooled melts, focusing on the fcc metals Al and Cu. For this application, it is important that the EAM potential accurately reproduces melting properties and liquid structure, in addition to the crystalline properties most commonly fit in its development. To test the accuracy of previously published EAM potentials and to guide the development of new potential in this work, first-principles calculations have been performed and new experimental measurements of the Al and Cu liquid structure factors have been undertaken by X-ray diffraction. We demonstrate that the previously published EAM potentials predict a liquid structure that is too strongly ordered relative to measured diffraction data. We develop new EAM potentials for Al and Cu to improve the agreement with the first-principles and measured liquid diffraction data. Furthermore, we calculate liquid-phase diffusivities and find that this quantity correlates well with the liquid structure. Finally, we perform molecular dynamics simulations of crystal nucleation from the melt during quenching at constant cooling rate. We find that EAM potentials, which predict the same zero-temperature crystal properties but different liquid structures, can lead to quite different crystallization kinetics. More interestingly, we find that two potentials predicting very similar equilibrium solid and liquid properties can still produce very different crystallization kinetics under far-from-equilibrium conditions characteristic of the rapid quenching simulations employed here.     

Development of interatomic potentials appropriate for simulation of liquid and glass properties of NiZr2 alloy

A new interatomic potential for the Ni–Zr system is presented. This potential was developed specifically to match experimental scattering data from Ni, Zr and NiZr₂ liquids. Both ab initio and published thermodynamic data were used to optimise the potential to study the liquid and amorphous structure of the NiZr₂ alloy. This potential has the C ₁₆ phase, being more stable than C _11b phase in the NiZr₂ alloy, consistent with experiments. The potential leads to the correct glass structure in the molecular dynamics simulation and, therefore, can be used to study the liquid–glass transformation in the NiZr₂ alloy.     

基于连续弹性理论分析量子线线宽对应变分布和带隙的影响

基于连续弹性理论分别采用数值方法和格林函数法讨论了量子线的应变分布.格林函数法可以得到应变分布的解析表示式,对规则形状的量子线的应变分布计算比较方便;连续弹性理论采取的是数值解法,结果精度不如格林函数法,但是能方便计算任意形状量子线的应变分布情况, 并可以考虑不同材料的弹性常数的影响.文章还具体讨论了量子线线宽对应变分布和带隙的影响,结果表明：沿线宽方向,应变的绝对值逐渐减小,并随线宽的增加而变大;带隙则随线宽的减小而增大. 关键词： 连续弹性理论 格林函数法 应变 带隙     

Micro thermal shear stress sensor based on vacuum anodic bonding and bulk-micromachining

This paper describes a micro thermal shear stress sensor with a cavity underneath, based on vacuum anodic bonding and bulk micromachined technology. A Ti/Pt alloy strip, 2μm×100μm, is deposited on the top of a thin silicon nitride diaphragm and functioned as the thermal sensor element. By using vacuum anodic bonding and bulk-si anisotropic wet etching process instead of the sacrificial-layer technique, a cavity, functioned as the adiabatic vacuum chamber, 200μm×200μm×400μm, is placed between the silicon nitride diaphragm and glass （Corning 7740）. This method totally avoid adhesion problem which is a major issue of the sacrificial-layer technique.     

A 3D dynamic numerical approach for temperature and thermal stress distributions in multilayer laser solid freeform fabrication process

This paper presents a 3D transient numerical approach for modeling the multilayer laser solid freeform fabrication (LSFF) process. Using this modeling approach, the geometry of the deposited material as well as temperature and thermal stress fields across the process domain can be predicted in a dynamic fashion. In the proposed method, coupled thermal and stress domains are numerically obtained assuming a decoupled interaction between the laser beam and powder stream. To predict the time-dependent geometry of the deposited material, once the melt pool boundary is obtained, the process domain is discretized in a cross-sectional fashion based on the powder feed rate, elapsed time, and intersection of the melt pool and powder stream area on the workpiece. Layers of additive material are then added onto the non-planar domain. Main process parameters affected by a multilayer deposition due to the formation of non-planar surfaces, such as powder catchment, are incorporated into the modeling approach to enhance the accuracy of the results. To demonstrate the proposed algorithm, fabrication of a four-layer thin wall of AISI 304 L stainless steel on a workpiece with the same material is modeled. The geometry of the wall, temperature, and stress fields across the modeling domain are dynamically predicted throughout the process. The model is used to investigate the effect of preheating and clamping the workpiece to the positioning table. Results show that preheating improves the process by reducing the thermal stresses as well as the settling time for the formation of a steady-state melt pool in the first layer. In addition, clamping the workpiece can also decrease thermal stresses at its critical locations (i.e. deposition region). In terms of geometrical aspects, the results show that the temperature and the thickness of the deposited layers increase at the end-points of layers 2–4. The reliability and the accuracy of the model are experimentally verified.     

A nonlocal plate model incorporating interatomic potentials for vibrations of graphene with arbitrary edge conditions

This article presents analytical explicit frequency expressions for investigating the vibrations of single-layer graphene sheets (SLGSs). The interatomic potential is incorporated into a nonlocal continuum plate model through establishing a linkage between the strain energy density induced in the continuum and nonlocal plate constitutive relations. The model which is independent of scattered value of Young's modulus is then applied and explicit frequency formulas for the SLGSs with different edge conditions are derived using static deflection function of the nanoplate under uniformly distributed load. The reliability of the present formulation is verified by the results obtained by the molecular dynamics (MD) simulations and other research workers. The formulas are of a simple short form enabling quick and accurate evaluation of the frequency of the SLGSs and also simple calibration of scale coefficient by the use of MD simulations results.     

新型光纤光栅温度自补偿方法理论分析

为了解决光纤光栅作为应变传感器使用时的温度应变交叉敏感问题,提出了一种全新的光纤光栅温度补偿方法,该方法最大特点是利用一个光纤光栅同时实现了温度自动补偿与应变测量。该方法基于材料的热应力原理,简称为基于材料热应力的光纤光栅温度补偿方法。通过理论分析表明：温度灵敏度系数与应变灵敏度必须精确测定,否则会影响结构设计;应变元件与温度补偿元件的面积之比对温度补偿效果很大,原则上应小于0.5,因此结构半径的加工误差对温度补偿影响很大。应变元件与温度补偿元件的长度比对温度补偿效果基本可忽略,因此,原则上在不影响温度补偿效果的前提下,尽量提高温度补偿元件与应变元件的长度比。     

Kinetic theory based lattice Boltzmann equation with viscous dissipation and pressure work for axisymmetric thermal flows

A lattice Boltzmann equation (LBE) for axisymmetric thermal flows is proposed. The model is derived from the kinetic theory which exhibits several features that distinguish it from other previous LBE models. First, the present thermal LBE model is derived from the continuous Boltzmann equation, which has a solid foundation and clear physical significance; Second, the model can recover the energy equation with the viscous dissipation term and work of pressure which are usually ignored by traditional methods and the existing thermal LBE models; Finally, unlike the existing thermal LBE models, no velocity and temperature gradients appear in the force terms which are easy to realize in the present model. The model is validated by thermal flow in a pipe, thermal buoyancy-driven flow, and swirling flow in vertical cylinder by rotating the top and bottom walls. It is found that the numerical results agreed excellently with analytical solution or other numerical results.     

激光辐照引起的材料温度场和热应力场的瞬态分布

 光电探测器吸收激光后的温升以及因温升造成的各种现象,致使探测器遭受到不同程度的损伤。利用热弹性理论对CO2激光器辐照K9玻璃材料进行研究,建立激光辐照材料温升及热应力分布二维平面模型,通过解析计算得到由激光辐照半导体材料引起的温度场和应力场的瞬态分布。研究表明, K9玻璃材料的激光辐照损伤阀值与辐照时间和光斑半径相关。在同一条件下,造成的热应力损伤阀值较熔融损伤的低,故K9玻璃材料的破坏形态为热应力破坏。      

A new thermal conductivity model for nanofluids

In a quiescent suspension, nanoparticles move randomly and thereby carry relatively large volumes of surrounding liquid with them. This micro-scale interaction may occur between hot and cold regions, resulting in a lower local temperature gradient for a given heat flux compared with the pure liquid case. Thus, as a result of Brownian motion, the effective thermal conductivity, k_eff, which is composed of the particles conventional static part and the Brownian motion part, increases to result in a lower temperature gradient for a given heat flux. To capture these transport phenomena, a new thermal conductivity model for nanofluids has been developed, which takes the effects of particle size, particle volume fraction and temperature dependence as well as properties of base liquid and particle phase into consideration by considering surrounding liquid traveling with randomly moving nanoparticles.The strong dependence of the effective thermal conductivity on temperature and material properties of both particle and carrier fluid was attributed to the long impact range of the interparticle potential, which influences the particle motion. In the new model, the impact of Brownian motion is more effective at higher temperatures, as also observed experimentally. Specifically, the new model was tested with simple thermal conduction cases, and demonstrated that for a given heat flux, the temperature gradient changes significantly due to a variable thermal conductivity which mainly depends on particle volume fraction, particle size, particle material and temperature. To improve the accuracy and versatility of the k_effmodel, more experimental data sets are needed.     

Perturbation theory based direct correlation function for fluids with hard core potentials

Using second-order Barker–Henderson perturbation theory we are able to derive an explicit expression for the direct correlation function of fluids with hard core potentials. Using the obtained direct correlation function, one can explicitly calculate all thermodynamic properties of simple fluids with hard core potentials. Comparisons with computer simulation data show good agreement for both thermodynamic properties and the static structure factor of the hard core double Yukawa potential.     

基于热质理论的广义热弹性动力学模型

具有微尺度传热特征的超常传热过程中,热流矢与温度梯度之间存在延迟效应,且热流的运动受到空间效应的影响.基于热质概念的普适导热定律,结合Clausius不等式和Helmholtz自由能公式,构建了计及热流矢和温度对时间和空间惯性效应的广义热弹性动力学模型,推导了各向同性材料超常传热行为的热弹性控制方程组.通过与已有广义热弹性动力学模型进行对比分析可得,当热流密度不大的条件下,热流矢与温度对空间的惯性效应可忽略时,基于热质概念的广义热弹性模型可分别退化为L-S,G-L和G-N的模型;对于尺度微观、稳态导热条件时,热流矢与温度对空间的惯性效应不可忽略,此时导热系数将受到热质运动惯性效应的影响,利用所建模型可揭示稳态导热时呈现的非傅里叶现象,并可避免基于已有广义模型得到的导热系数随结构特征尺寸变化的非物理现象.