钨塑性变形与断裂行为及其辐照效应的研究综述

金属钨具有独特的力学特性和物理化学特性,是核能、航空航天、微机电系统等领域广泛应用的结构材料.钨在服役条件下的变形和断裂行为是影响其服役状态的关键因素之一.但是,钨的塑性变形和断裂表现出异于其它金属材料的力学行为,比如,屈服强度表现出非施密特效应和拉压不对称性,断裂韧性低且具有各向异性、尺寸效应和温度效应,等等.这些特性与钨的位错特性、晶界特性、晶粒尺寸、晶粒取向等微结构紧密相关.辐照条件下高能粒子与钨原子的相互作用会引起其微观组织结构的变化,形成的位错、位错环等辐照缺陷导致钨的辐照硬化和辐照脆化,揭示钨微结构与力学行为之间的物理关系、研究辐照对钨力学行为的影响机制成为近年来关注的热点.论文围绕钨的塑性变形和断裂行为及其辐照效应,从实验、理论、模拟三个方面综述研究者们在原子尺度、位错尺度、单晶尺度、多晶宏观尺度取得的研究成果;最后,对钨力学行为研究方面的重要问题做出展望.     

考虑微结构连接性的双尺度结构自然频率拓扑优化

多孔材料因具有轻量化、高孔隙率和减振/散热等优良多物理特性,在航空航天等领域具有广阔应用前景。采用拓扑优化方法对含多种多孔材料的结构进行结构与材料微结构构型一体化设计,有助于获得具有优良力学性能的结构设计。然而,传统逆均匀化微结构设计方法无法确保不同多孔材料微结构之间的连接性,设计结果不具备可制造性。本文面向含多种多孔材料的双尺度结构基频最大化设计问题,考虑不同微结构之间的连接性,协同设计多孔材料的微结构构型及其在宏观尺度下的布局。采用均匀化方法计算多孔材料的宏观等效力学性能,通过对不同多孔材料微结构单胞的边界区域采用相同的拓扑描述确保双尺度优化过程中任意空间排布下不同微结构的连接性,并通过优化算法确定微结构间的连接形式及微结构拓扑。在宏观尺度,提出结合离散材料插值模型和RAMP插值模型RAMP (Rational Approximation of Material Properties)的多孔材料各向异性宏观等效刚度及质量插值模型,获得清晰的多孔材料宏观尺度布局并减轻优化过程中伪振动模态的影响。建立以双尺度结构基频最大化为目标,以材料用量为约束的优化列式,推导灵敏度表达式,并基于梯度优化算法求解双尺度结构拓扑优化问题。数值算例表明,采用本文优化方法能够有效确保基频最大化双尺度结构设计中不同多孔材料微结构之间的连接性,增强优化设计结果的可制造性。     

基于多尺度模型解释固体中的挠曲电效应

挠曲电效应是一种跨尺度的多场耦合现象。当前的宏观挠曲电理论均是基于应变梯度局部破坏晶体反演对称这一微观机理对该现象进行唯象描述。该宏观理论与基于晶格动力学及密度泛函理论的微观挠曲电理论模型之间存在较大差异。难以将两者结合用以跨尺度地研究材料中的挠曲电效应。针对该现状,本文基于前人提出的原子场理论,建立了一种新的多尺度挠曲电模型。并在该多尺度模型框架下解释了应变梯度诱发极化的微观机理。一方面,与基于连续介质力学的唯象理论不同,本文从材料微结构演化的角度推导了原子位移与极化的关系。另一方面,与通过晶格波假设原子位移的微观理论不同,本文得到的极化表达式更加真实和广义地解释了挠曲电效应。其能够适用于材料边界存在机械力作用,材料内部存在缺陷等复杂的情况。本文所建立的多尺度挠曲电模型能够为后续多尺度挠曲电效应的研究提供一些思路。     

原子尺度断裂模拟进展

材料/结构的断裂是一个多尺度过程,绝大多数断裂过程都涉及到原子键的断裂,因此原子尺度的演化对材料的宏观断裂行为有重要影响.随着实验技术的飞速进步,高清电子显微镜已经可以观察到原子尺度的裂纹,而计算能力的日渐强大使得原子尺度模拟成为揭示实验现象背后的断裂机制、研究众多典型纳米结构材料断裂行为的有力工具.在本综述文章中,首先介绍了原子尺度断裂模拟的加载方法,包括均匀加载、速度梯度加载、K场加载和静水应力加载,并综合对比了上述加载方法的适用范围,然后给出了基于原子尺度信息定量计算断裂韧性的方法,包括能量释放率法、线下面积积分法、临界应力强度因子法、原子尺度内聚力模型法和原子尺度J积分法.随后介绍了近年来有代表性的不同类型的纳米结构材料(包括单晶、多晶、孪晶等晶体结构,非晶结构,异质界面结构)断裂行为模拟研究,例如钝化处理的单晶硅太阳能电池裂纹抗力大大增加、锂离子电池中锂化浓度控制的硅电极韧脆转变、错配应力驱动界面自发分层一步制备大尺度纳米硅片.这些研究结果揭示了实验现象背后的机理,同时和实验结果的一致性也印证了原子尺度模拟的可靠性与准确性.最后强调了原子尺度模拟面临的一些问题和挑战,并对将来...     

基于偶应力模型的连续体结构拓扑优化设计

经典连续介质理论不包含材料尺度参数,因而基于经典理论的结构拓扑优化无法显现尺度效应.本文在偶应力理论的框架下,构造了四节点四边形离散偶应力单元,将传统的SIMP方法推广至偶应力介质.结果表明,在以结构的最大刚度为目标的设计中,偶应力介质的最优结果取决于宏观结构尺寸与材料微结构尺寸(或者特征长度)的比值,最优结果具有明显的尺度效应,具体为,二者比值较大将产生与传统理论相似的结构,而二者比值相当则产生独特的偶应力主导的结构.     

金属基纳米复合材料等效弹性模量的均匀化方法数值模拟

均匀化理论利用位移场双尺度渐近展开建立有限元列式，本文将其与有限元通用程序相结合，应用于金属基复合材料的弹性本构数值模拟。通过对不同尺度增强相金属基复合材料等效模量的数值模拟，考察了均匀化方法的适用情况。数值计算结果表明，对常规尺度增强相金属基复合材料，均匀化方法可以较准确地预测其等效弹性模量；对纳米增强相金属基复合材料，该方法仍可给出较好的预测，但存在某种程度的系统偏差。通过对纳米尺度增强机理的分析讨论，认为纳米增强相与基体材料问的界面效应可能有别于连续介质假设，指出可以考虑采用离散原子-连续介质耦合模型改进数值模拟结果。     

非均质材料力学研究进展: 热点、焦点和生长点 ————- ICHMM2008的观察和启迪

本文结合第二届国际非均质材料力学会议 (ICHMM2008,黄山)专题讨论会和部分特邀报告的情况, 以及2011年5月22$\sim$26日在上海崇明岛举行的ICHMM2011国际会议的内容, 对该领域的研究进展及其热点、焦点和生长点进行了综合性的评述. 重点讨论了多物理场与多尺度模拟、材料结构与力学行为从原子到连续介质的分析、随机微结构演化与退化、真实材料微结构的模拟、生物材料力学与仿生设计、在位实验和模型验证、功能梯度材料结构力学、微纳米功能器件开发等前沿性课题. 其中特别用较多的篇幅讨论了多物理场与多尺度模拟的背景、目标、必要性、现有方法的优缺点、障碍、应用例子与其他前沿研究领域的联系及其发展态势, 并阐述其研究焦点与值得注意的进展.      

固体电介质中的挠曲电效应

挠曲电效应通常描述为非均匀变形如应变梯度引起的电极化或者电场梯度引起的变形.应变梯度能够局部破坏晶体的反演对称从而在材料中诱导电极化,因此挠曲电效应是固体电介质材料中普遍存在的一种力电耦合效应.应变梯度和电场梯度均随材料尺寸的减小而迅速增大,在宏观尺度通常被忽略的挠曲电效应在微纳尺度反而起着非常重要的作用,会显著影响材...     

非均匀材料力学: 学术思想及研究趋势

针对非均匀材料力学当前的8个前沿性课题,以各国科学家在第一届国际非均匀材料力学会议(ICHMM)相关专题讨论会上的发言及总结为红线,介绍了当前国际上在材料/固体力学交叉领域内的一些新的学术思想及研究方向.对多尺度模拟, 新的计算方法,纳米力学,微结构概率力学,广义连续介质力学理论,材料设计,多孔材料和材料就位特性的试验技术等的综合性叙述,阐明了非均匀材料力学的一些新的生长点及其发展方法与前景.      

位错动力学方法在辐照损伤力学中的应用

核能是人类最理想的清洁能源之一，在世界能源结构中发挥着巨大作用。核裂变或核聚变导致的辐照环境会引起材料的辐照损伤，进而显著影响材料的力学性能，造成辐照硬化、脆化、蠕变、肿胀等现象。无论是预测辐照材料的服役寿命，还是设计新型的抗辐照材料，都迫切需要建立强辐照环境下的塑性力学和损伤力学理论。分子动力学方法为理解辐照材料中的原子级相互作用机理提供了诸多有价值的信息，然而受限于时空尺度难以直接用于力学理论模型的建立。晶体塑性有限元方法可用于预测辐照材料的力学响应，但是往往需要基于已知的物理模型，并且拟合实验数据。位错动力学方法是联系纳米力学与连续介质力学的桥梁，是揭示大量微结构的累积相互作用机理，建立基于物理机制的塑性力学和损伤力学理论的强有力手段。位错动力学方法起源于上个世纪八十年代，起初主要用于研究位错间的短程和长程相互作用、计算位错运动引起的塑性变形、硬化、软化、变形局部化等。本文将展示三种耦合位错动力学和辐照损伤场的方法，并系统地综述研究者近年来使用该方法在理解辐照硬化、塑性变形局部化、晶界效应、温度效应、和发展多尺度耦合方法等方面取得的进展。     

Implication of scaling hierarchy associated with nonequilibrium: field and particulate

The advent of nanotechnology has necessitated a better understanding of how material microstructure changes at the atomic level would affect the macroscopic properties that control the performance. Such a challenge has uncovered many phenomena that were not previously understood and taken for granted. Among them are the basic foundation of dislocation theories which are now known to be inadequate. Simplifying assumptions invoked at the macroscale may not be applicable at the micro- and/or nanoscale. There are implications of scaling hierrachy associated with inhomegeneity and nonequilibrium of physical systems. What is taken to be homogeneous and equilibrium at the macroscale may not be so when the physical size of the material is reduced to microns. These fundamental issues cannot be dispensed at will for the sake of convenience because they could alter the outcome of predictions. Even more unsatisfying is the lack of consistency in modeling physical systems. This could translate to the inability for identifying the relevant manufacturing parameters and rendering the end product unpractical because of high cost. Advanced composite and ceramic materials are cases in point.Discussed are potential pitfalls for applying models at both the atomic and continuum levels. No encouragement is made to unravel the truth of nature. Let it be partiuclates, a smooth continuum or a combination of both. The present trend of development in scaling tends to seek for different characteristic lengths of material microstructures with or without the influence of time effects. Much will be learned from atomistic simulation models to show how results could differ as boundary conditions and scales are changed. Quantum mechanics, continuum and cosmological models provide evidence that no general approach is in sight. Of immediate interest is perhaps the establishment of greater precision in terminology so as to better communicate results involving multiscale physical events.     

Atomistic viewpoint of the applicability of microcontinuum theories

Microcontinuum field theories, including Micromorphic theory, Microstructure theory, Micropolar theory, Cosserat theory, nonlocal theory and couple stress theory, are the extensions of the classical field theories for the applications in microscopic space and time scales. They have been expected to overlap atomic model at microscale and encompass classical continuum mechanics at macroscale. This work provides an atomic viewpoint to examine the physical foundations of those well-established microcontinuum theories, and to justify their applicability through lattice dynamics and molecular dynamics.     

Multiscale modeling of the dynamics of solids at finite temperature

We develop a general multiscale method for coupling atomistic and continuum simulations using the framework of the heterogeneous multiscale method (HMM). Both the atomistic and the continuum models are formulated in the form of conservation laws of mass, momentum and energy. A macroscale solver, here the finite volume scheme, is used everywhere on a macrogrid; whenever necessary the macroscale fluxes are computed using the microscale model, which is in turn constrained by the local macrostate of the system, e.g. the deformation gradient tensor, the mean velocity and the local temperature. We discuss how these constraints can be imposed in the form of boundary conditions. When isolated defects are present, we develop an additional strategy for defect tracking. This method naturally decouples the atomistic time scales from the continuum time scale. Applications to shock propagation, thermal expansion, phase boundary and twin boundary dynamics are presented.     

Coupled twoscale analysis of fiber reinforced composite structures with microscopic damage evolution

The simultaneous twoscale analysis of unidirectionally fiber reinforced composite structures with attention to damage evolution is the objective of the contribution. The heterogeneous microstructure of the composite represents the microscale, whereas the laminate or the structural component are addressed as the macroscale. The macroscale is conventionally discretized by the finite element method (FEM). The generalized method of cells (GMC) in its efficient stress based formulation serves as the discrete microscale model. The stiff and brittle fibers behave linearly elastic. The epoxy resin is described by the nonlinear-elastic model of Ramberg–Osgood. By introducing microcrack models, the damage of the epoxy matrix under combined tensile and shear loading is taken into account. The cell boundaries of the micromodel are used to locate microscopic cracks deterministically. Interface models for the representation of damage in the matrix phase as well as for the weakening of the fiber–matrix-bond are used. This approach circumvents the need for the regularization, as it would be necessary for continuum damage models with softening characteristics. Hence, the micromodel is numerically stable and convergent. The GMC allows to obtain the consistently linearized constitutive tensor in the case of nonlinear material behavior in a simple and straight forward manner which is easily implemented in comparison to micromodels based on the finite element technique. The damage evolution on the microscale manifests itself macroscopically in the degradation of the homogenized stiffnesses.     

随机参数连续体结构的动力学拓扑优化

构造了基于概率的连续体结构动力特性拓扑优化设计数学模型,以结构的形状拓扑信息为设计变量,结构总重量极小化为目标函数,满足结构多阶固有频率约束的可靠性要求为约束条件。利用分布函数法对模型中的可靠性约束进行了等价化处理。采用了渐进结构优化(ESO)的求解策略与方法。通过算例验证了文中所提出的设计模型及求解策略与方法的合理性和有效性。     

大规模颗粒系统的精确缩尺和粗粒化离散元方法

计算效率是制约工程尺度大规模颗粒系统离散元计算发展的重要因素,现有的粗粒化处理方法局限于特定应用并且缺少一般的理论依据。本文采用量纲分析方法,描述了在精确缩尺系统中各物理量应当满足的缩放定律;通过在粗粒化系统和原始系统的代表性体积单元之间建立质量、动量和能量的近似守恒关系,采用多尺度的描述方法得到了粗粒化系统与原始系统之间宏观和细观两种不同尺度的缩放关系,即双尺度粗粒化模型;精确缩尺系统中得到的缩放定律及离散元接触模型处理方法,完全适用于粗粒化系统中细观颗粒层面相关物理量的缩放,通过筒仓侧壁压力和休止角两个算例对精确缩尺模型在粗粒化系统中的有效性进行了验证。     

Distribution-enhanced homogenization framework and model for heterogeneous elasto-plastic problems

Multi-scale computational models offer tractable means to simulate sufficiently large spatial domains comprised of heterogeneous materials by resolving material behavior at different scales and communicating across these scales. Within the framework of computational multi-scale analyses, hierarchical models enable unidirectional transfer of information from lower to higher scales, usually in the form of effective material properties. Determining explicit forms for the macroscale constitutive relations for complex microstructures and nonlinear processes generally requires numerical homogenization of the microscopic response. Conventional low-order homogenization uses results of simulations of representative microstructural domains to construct appropriate expressions for effective macroscale constitutive parameters written as a function of the microstructural characterization. This paper proposes an alternative novel approach, introduced as the distribution-enhanced homogenization framework or DEHF, in which the macroscale constitutive relations are formulated in a series expansion based on the microscale constitutive relations and moments of arbitrary order of the microscale field variables. The framework does not make any a priori assumption on the macroscale constitutive behavior being represented by a homogeneous effective medium theory. Instead, the evolution of macroscale variables is governed by the moments of microscale distributions of evolving field variables. This approach demonstrates excellent accuracy in representing the microscale fields through their distributions. An approximate characterization of the microscale heterogeneity is accounted for explicitly in the macroscale constitutive behavior. Increasing the order of this approximation results in increased fidelity of the macroscale approximation of the microscale constitutive behavior. By including higher-order moments of the microscale fields in the macroscale problem, micromechanical analyses do not require boundary conditions to ensure satisfaction of the original form of Hill's lemma. A few examples are presented in this paper, in which the macroscale DEHF model is shown to capture the microscale response of the material without re-parametrization of the microscale constitutive relations.     

Effective characteristics and stress concentrations in materials with self-similar microstructure

It is proposed to model materials with self-similar structure by a continuum sequence of continua of increasing scales each determined by its own size of the averaging volume element. The scaling is represented by power laws with the exponents determined by the microstructure, but not necessarily by the material fractal dimension. The scaling laws for tensors are shown to be always isotropic (the same exponent for all non-zero components) with the prefactors accounting for anisotropy. For materials with self-similar distributions of pores, cracks and rigid inclusions the scaling laws for elastic characteristics were determined using the differential self-consistent method. Stresses are defined in each continuum (and are measured in conventional units of stress) with the scaling law controlling the transition from one continuum to another, i.e. from one stress field to another. In the case of strong self-similarity the scaling exponent for the stress field is uniform, coincides with the one for the average (nominal) stress and is controlled by the sectional fractal dimension of the material. Within each continuum the stress concentrators––point force, dislocation, semi-infinite crack––produce conventional stress singularities. However, as the point of singularity is approached, the transition to finer continua is necessary, resulting, in some cases, in apparent non-conventional exponent of the stress increase.