纳米镍板裂纹扩展的分子动力学模拟和宏微观分析

建立了半无限弹性纳米镍板Ⅰ型裂纹扩展的二维分子动力学计算模型。采用镶嵌原子法描述原子间作用,模拟了纳观裂纹区在远场常应变率作用下变化直至起始扩展的过程。同时基于原子势函数和二维正三角形晶格常数计算材料弹性参数,进行连续介质力学断裂分析。分子动力学模拟和宏微观分析均得到裂纹起始扩展的临界时刻、裂尖应力场和原子平均能量。二者的结果比较表明本文的二维简化模型和模拟方法可以准确地描述Ⅰ型裂纹扩展的物理本质,基于原子势函数和晶格常数的连续介质力学分析也是一种可行的研究纳米材料断裂的方法。     

基于蛋白质晶体结构的残基相互作用势能函数研究进展

阐述了基于蛋白质晶体结构的残基势能函数的研究进展, 从平均作用力场势能函数的基本物理假设、势能函数性质和影响势能函数准确性的因素3个方面出发, 分析了导出残基相互作用势能的方法, 给出了残基对之间和3个残基之间的平均作用力势能函数计算过程, 并介绍了残基势能函数在蛋白质结构研究领域的应用. 基于蛋白质晶体结构的残基相互作用势能研究表明, 蛋白质结构稳定是多种作用力相互竞争、相互协调进而达到平衡状态的结果. 未来对于残基团簇及其相互作用网络能量分布的研究, 能够建立介于原子尺度和蛋白质整体结构尺度之间的作用力物理模型, 为蛋白质结构宏观尺度研究提供重要的微观力学机理.      

原子力显微镜在二维材料力学性能测试中的应用综述

以石墨稀为代表, 二维材料有着诸多优异的性质, 在下一代电子器件等领域拥有广阔的应用前景. 目前绝大多数关于二维材料的研究都集中在其电子学和光学的性质和应用, 对于其力学性质的研究则相对欠缺, 而力学性质在二维材料的研究和应用中都有着至关重要的意义. 原子力显微镜是低维材料力学性质表征的主要手段, 例如基于原子力显微镜的纳米压痕技术. 本文首先简要介绍了二维材料的基本背景以及原子力显微镜的工作原理. 进一步展示了纳米压痕技术的工作原理和理论背景, 并回顾了利用纳米压痕技术研究二维材料面内力学性质的相关实验和理论工作, 同时探讨了原子力显微镜在表征二维材料力学性能中存在的测量误差及来源. 由于二维材料展现出强烈的各向异性, 纳米压痕技术在能够很好地测量二维材料面内力学性质的同时, 对于二维材料层间力学性质表征等方面存在明显的局限性. 第三部分介绍了一种全新的基于原子力显微镜的埃(?)压痕技术, 该技术能够将形变尺度控制在0.1 nm以内, 从而精确地表征和调控二维材料的层间范德华作用力, 即层间力学性质. 作者在第三部分介绍了通过埃压痕技术表征和调控的石墨烯、氧化石墨烯等二维材料的层间力学性质. 最后简要介绍了范德华异质结材料的基本性质, 探讨了埃压痕技术在该材料力学性质研究中的潜在应用.      

多场耦合非热平衡低温等离子体与微纳米结构材料的相互作用

低温等离子体是制备微纳米材料和调控其结构特性的最重要方法之一,其中材料结构及特性的改变是等离子体电磁场、热场、化学场等多场耦合综合作用的结果.本文系统而简要地回顾了如下主要内容:电源的频率及其调制、施加方式对等离子体放电特性与稳定性的影响;大气压等离子体物理化学反应动力学;等离子体场对微纳米颗粒的聚集态结构与运动的调控、以及对沉积薄膜微纳米结构的影响.总结并得出如下主要结论:放电频率、脉冲调制功率、容性或者感性耦合方式、单体种类、基片温度等对等离子体活性粒子成分与特性具有主要影响,在kHz～MHz范围可以实现稳定放电和微纳米颗粒制备和薄膜沉积;微纳米颗粒/颗粒膜结构形貌随时间和空间而发生动态变化;低温等离子体多场调制可以快速实现微纳米颗粒的结晶,并调控微纳米颗粒的成分、尺度、带隙、晶型、晶面比例及其形貌特征;引入微颗粒可以在鞘层位置悬浮形成规则的二维等离子体晶格与无序的等离子体非晶,在介观尺度研究复杂系统的结构与动理学过程.     

凝聚态物质计算和模拟中使用的相互作用势

原子间相互作用势是凝聚态物质在原子尺度上进行计算机模拟的基础, 特别是用分 子动力学和Monte Carlo方法对凝聚态物质的性质和过程进行模拟时, 合适的原子 间相互作用势是得到有意义的结果的前提和条件. 可依据不同类型的相互作用如共 价键、离子键、金属键和Van der Waals力等构建不同类型的原子间相互作用势, 而且同一类型的相互作用也因所处理的性质或过程(如体积、表面、团簇、缺陷等) 不同所采用的形式也不相同, 这样就构建了大量的各种形式的原子间相互作用势. 本文对凝聚态的计算机模拟中常用的原子间相互作用势进行分类介绍和简要的评 述.     

二维材料纳米尺度摩擦行为及其机制

二维材料是指厚度仅有单层或数层原子的晶体或非晶材料,其优异的物理、力学和化学性能给纳米尺度超薄固体润滑材料的设计和发展带来了新的契机。同时,二维材料独特而简单的拓扑结构也为深入了解摩擦的微观机制提供了一个理想的对象。本文综述了以石墨烯为主的二维材料纳米尺度摩擦和磨损研究的进展。根据相对运动形式的不同,我们分别介绍了二维材料的层间滑动和表面摩擦行为,并详细阐述了这些独特行为背后的微观物理机制;同时我们还重点介绍了若干种影响和调控二维材料表面摩擦性能的典型方法和策略,以及二维材料纳米尺度的磨损行为及其失效模式。最后,我们还对纳米尺度二维材料摩擦研究进行了小结,并展望了该领域尚待探索的若干研究方向。     

双层金属纳米板界面能密度的尺寸效应

界面能密度是表征纳米复合材料与结构界面力学性质的重要物理量.采用分子动力学方法计算了不同面心立方金属晶体构成的双材料纳米薄板结构的界面能密度,分析了界面晶格结构形貌变化及界面效应对原子势能的影响.结果表明:双材料纳米薄板界面具有周期性褶皱状疏密相间的晶格结构形貌,界面上原子势能亦呈现周期性分布特性,而靠近界面的两侧原子势能与板内原子势能具有明显差异.拉格朗日界面能密度和欧拉界面能密度均随双层薄板厚度的增加而增加,最终趋向于块体双材料结构的界面能密度.     

微纳米材料及其结构的界面强度的实验研究

介绍了近年来微纳米材料强度实验测试研究方面的最新进展,重点综述了可用于微纳米材料及其结构中界面强度测试的实验系统、测试方法及结果.主要内容包括:测试微纳米薄膜界面端分层裂纹启裂的夹层悬臂梁方法,测试纳米岛/衬底间界面结合强度的改进AFM (atomic force microscopy)方法, 测试裂纹沿界面扩展的预裂纹法,可实现纳米薄膜界面裂纹原位观察的实验测试方法,测试薄膜在疲劳、蠕变条件下界面裂纹扩展的改进4点弯曲法等.除了总结分析测试结果,还讨论了上述实验方法的优缺点和适用范围,并指出了微纳米材料界面强度实验研究方面的一些挑战与难点,最后提出了若干需要继续研究的课题.      

聚合物纳米复合材料蠕变性能研究进展

聚合物在室温甚至低温条件下的蠕变被认为是制约其更广泛应用的主要瓶颈之一.实验研究发现添加很低含量(1{\%}重量或体积含量)的纳米颗粒,在基本上不影响基体其他力学和物理性能的前提下,能够大幅度提高聚合物的耐蠕变性能; 另外和静态性能相比较,蠕变和松弛等特性对于聚合物微观结构的变化和分子链的相互作用更加敏感,能够在新型纳米复合材料(如多层级纳米复合材料)的力学设计中为我们提供更加丰富的微观结构及其相互作用的信息.本文综述了多种形貌纳米颗粒(包括金属氧化物、碳纳米管、层状纳米黏土等)对聚合物耐蠕变性能影响的研究现状和进展.讨论了纳米颗粒的种类、形貌和含量,以及外部应力水平和温度等因素对聚合物基体材料蠕变性能的影响规律;分析了目前一些常用的模拟和预测蠕变行为的模型, 并利用这些模型,结合纳米复合材料特点, 对蠕变实验结果进行了模拟和预测;结合多层级纳米复合材料的实验研究结果,阐述了蠕变条件下纳米复合材料分子链间相互作用的特点;进而探讨了纳米颗粒影响聚合物蠕变性能的机理,展望了该领域研究的发展态势.      

平衡态稠密流体的相关函数理论

用物理力学方法处理不同聚集态系集的关键是建立恰当的统计模型.这就要针对所研究的对象,抓住其主要特征,作出能反映其物理本质的基本简化.例如,在处理稀薄气体时,就是抓住了分子间相互作用的势能远小于分子运动的动能这个特点,把分子间相互作用理解为只是瞬间的碰撞.但在处理固体系集时,则又抓住分子间势能的影响要比分子振动和扩散的动能大得多,分 ...     

Dislocation dynamics: from microscopic models to macroscopic crystal plasticity

In this paper we study the connection between four models describing dislocation dynamics: a generalized 2D Frenkel-Kontorova model at the atomic level, the Peierls-Nabarro model, the discrete dislocation dynamics and a macroscopic model with dislocation densities. We show how each model can be deduced from the previous one at a smaller scale.      

Stability and Elastic Properties of the Stress-Free B2 (CsCl-type) Crystal for the Morse Pair Potential Model

Solid-to-solid martensitic phase transformations are responsible for the remarkable behavior of shape memory alloys. There is currently a need for shape memory alloys with improved corrosion, fatigue, and other properties. The development of new accurate models of martensitic phase transformations based on the material’s atomic composition and crystal structure would lead to the ability to computationally discover new improved shape memory alloys. This paper explores the Effective Interaction Potential method for modeling the material behavior of shape memory alloys. In particular, an extensive parameter study of the Morse pair potential model of the stress-free B2 cubic crystal is performed. Results for the stability, potential energy, current unit cell volume, instantaneous bulk modulus, and the two instantaneous cubic shear moduli are presented and discussed. It is found that an Effective Interaction Potential model based on the Morse potential is appropriate for modeling transformations between the B2 cubic structure and the B19 orthorhombic structure, but is not likely to be capable of simulating the B2 cubic to B19′ monoclinic transformation found in the popular shape memory alloy NiTi. In fact, this conclusion may be extended to all types of pair interaction potential models.      

Atomic modeling of the plasma EUV sources

We present the development of population kinetics models for tin plasmas that can be employed to design an EUV source for microlithography. The atomic kinetic code is constrained for the requirement that the model must be able to calculate spectral emissivity and opacity that can be used in radiation hydrodynamic simulations. Methods to develop compact and reliable atomic model with an appropriate set of atomic states are discussed. Specifically, after investigation of model dependencies and comparison experiment, we improve the effect of configuration interaction and the treatment of satellite lines. Using the present atomic model we discuss the temperature and density dependencies of the emissivity, as well as conditions necessary to obtain high efficiency EUV power at λ = 13.5 nm.     

Melnikov-Based Dynamical Analysis of Microcantilevers in Scanning Probe Microscopy

We study the dynamical behavior of a microcantilever-sample system that forms the basis for the operation of atomic force microscopes (AFM). We model the microcantilever by a single mode approximation. The interaction between the sample and the cantilever is modeled by a Lennard--Jones potential which consists of a short-range repulsive potential and a long-range van der Waals (vdW) attractive potential. We analyze the dynamics of the cantilever sample system when the cantilever is subjected to a sinusoidal forcing. Using the Melnikov method, the region in the space of physical parameters where chaotic motion is present is determined. In addition, using a proportional and derivative controller, we compute the Melnikov function in terms of the parameters of the controller. Using this relation, controllers can be designed to selectively change the regime of dynamical interaction.     

Multi-fidelity Gaussian process based empirical potential development for Si:H nanowires

In material modeling, the calculation speed using the empirical potentials is fast compared to the first principle calculations, but the results are not as accurate as of the first principle calculations.First principle calculations are accurate but slow and very expensive to calculate. In this work, first,the H-H binding energy and H_2-H_2 interaction energy are calculated using the first principle calculations which can be applied to the Tersoff empirical potential. Second, the H-H parameters are estimated. After fitting H-H parameters, the mechanical properties are obtained. Finally, to integrate both the low-fidelity empirical potential data and the data from the high-fidelity firstprinciple calculations, the multi-fidelity Gaussian process regression is employed to predict the HH binding energy and the H_2-H_2 interaction energy. Numerical results demonstrate the accuracy of the developed empirical potentials.     

Dimension reduction via $$\Gamma $$-convergence for soft active materials

We present a rigorous derivation of dimensionally reduced theories for thin sheets of nematic elastomers, in the finite bending regime. Focusing on the case of twist nematic texture, we obtain 2D and 1D models for wide and narrow ribbons exhibiting spontaneous flexure and torsion. We also discuss some variants to the case of twist nematic texture, which lead to 2D models with different target curvature tensors. In particular, we analyse cases where the nematic texture leads to zero or positive Gaussian target curvature, and the case of bilayers.     

On the XFEL Schrödinger Equation: Highly Oscillatory Magnetic Potentials and Time Averaging

We analyse a nonlinear Schrödinger equation for the time-evolution of the wave function of an electron beam, interacting selfconsistently through a Hartree–Fock nonlinearity and through the repulsive Coulomb interaction of an atomic nucleus. The electrons are supposed to move under the action of a time dependent, rapidly periodically oscillating electromagnetic potential. This can be considered a simplified effective single particle model for an X-ray free electron laser. We prove the existence and uniqueness for the Cauchy problem and the convergence of wave-functions to corresponding solutions of a Schrödinger equation with a time-averaged Coulomb potential in the high frequency limit for the oscillations of the electromagnetic potential.     

An effective interaction potential model for the shape memory alloy AuCd

The unusual properties of shape memory alloys (SMAs) result from a lattice level martensitic transformation (MT) corresponding to an instability of the SMAs crystal structure. Currently, there exists a shortage of material models that can capture the details of lattice level MTs occurring in SMAs and that can be used for efficient computational investigations of the interaction between MTs and larger-scale features found in typical materials. These larger-scale features could include precipitates, dislocation networks, voids, and even cracks. In this article, one such model is developed for the SMA AuCd. The model is based on effective interaction potentials (EIPs). These are atomic interaction potentials that are explicit functions of temperature. In particular, the Morse pair potential is used and its adjustable coefficients are taken to be temperature dependent. An extensive exploration of the Morse pair potential is performed to identify an appropriate functional form for the temperature dependence of the potential parameters. A fitting procedure is developed for the EIPs that matches, at suitable temperatures, the stress-free equilibrium lattice parameters, instantaneous bulk moduli, cohesive energies, thermal expansion coefficients, and heat capacities of FCC Au, HCP Cd, and the B2 cubic austenite phase of the Au-47.5at%Cd alloy. The resulting model is explored using branch-following and bifurcation techniques. A hysteretic temperature-induced MT between the B2 cubic and B19 orthorhombic crystal structures is predicted. This is the behavior that is observed in the real material. In addition to reproducing the important properties mentioned above, the model predicts, to reasonable accuracy, the transformation strain tensor and captures the latent heat and thermal hysteresis to within an order of magnitude.