高熵合金强韧化理论建模与模拟研究进展

高熵合金因其优异的性能受到广泛关注,如高强度、高硬度、高韧性、高耐磨、高耐辐照、高耐腐蚀、高电阻、高耐热等,有望应用于核能、航天航空等重要领域和重大装备.高熵合金制备、组织结构以及性能表征等方面开展的实验研究表明其独特的性质依赖于高熵合金高熵效应、晶格畸变和扩散迟滞.在微观尺度以及宏观尺度,理论模型和数值模拟为研究高熵合金微观机理和力学特性提供了一种方法.建立从高熵合金的微观结构与变形机理到宏观独特力学性能的联系是一个多尺度的科学问题.最近,基于实验观察结果,采用多尺度的理论与模拟方法(第一性原理、分子动力学、离散位错动力学、晶体塑性有限元、微结构依赖的理论模型),研究了高熵合金层错能、弹性模量、扩散系数以及相稳定性,揭示了高熵合金变形与强韧化机制.论文综述多尺度计算在高熵合金力学性能和变形行为方面的研究进展,并对高熵合金在原位变形实验、高通量技术以及机器学习方面的研究进行简要展望.     

高熵合金冲击变形行为研究进展

高熵合金作为一种多主元合金,突破了传统合金单主元的设计思想,体现出不同于传统合金的优异性能,特别在高温、高压、高应变率等极端环境中有着良好的应用前景。从微观、细观与宏观尺度分析高熵合金的冲击变形特性对于其工程应用具有重要的指导作用,主要涉及元素效应、细观结构以及高温高应变率条件对高熵合金冲击损伤演化、微观结构变化和冲击变形演化过程的影响机制。元素效应主要讨论了原子半径差异较大的金属与非金属元素对高熵合金冲击变形行为的影响;根据细观结构不同,将高熵合金分为单相与多相结构,单相高熵合金为塑性较好的面心立方（face centered cubic,FCC）结构、强度较高的体心立方（body centered cubic,BCC）与密排六方（hexagonal close-packed,HCP）结构。多相高熵合金的细观结构为这三种单相结构或者与其他相的组合,多相高熵合金的协同变形能够使其获得更为优异的综合力学性能。高温与高应变率作为外部条件对高熵合金的影响与其他金属相似,高温促进材料软化而高应变率促进材料硬化,部分高熵合金在高温下具有更优异的抗变形能力。针对高熵合金的冲击特性,总结了目前高熵合金在国防工程冲击领域的应用,归纳了高熵合金冲击变形行为研究存在的问题,并进一步对高熵合金在极端条件下的应用进行了展望。     

高熵合金的力学性能及变形行为研究进展

高熵合金是近年来提出的一种新的合金设计理念,打破了一般合金中以1种或2种元素为主,辅以极少量其他元素来改善合金性能的传统思想,由多种元素以等原子或近似等原子比混合后形成具有独特原子结构特征的单一固溶体合金.高熵合金的多主元特性使其在变形过程中表现出多重机制(包括位错机制、形变孪生、相变等)的协同,因而高熵合金已经展示了优异的力学性能,如高强、高硬、高塑性、抗高温软化、抗辐照、耐磨等,被认为是最具有应用潜力的新型高性能金属结构材料,已经成为国际固体力学和材料科学领域研究的热点.本文首先介绍了高熵合金独特的结构特征,即具有短程有序结构和严重的晶格畸变;随后对近年来针对不同类型高熵合金(包括具有面心立方相、体心立方相、密排六方相、多相以及亚稳态高熵合金)力学性能、变形行为方面的研究成果,特别是强韧化机制以及相关的原子尺度模拟,进行了较为系统的综述;最后强调了高熵合金未来研究中所面临的一些主要问题和挑战,并对其研究进行了展望.     

高熵合金的力学性能及变形行为研究进展

高熵合金是近年来提出的一种新的合金设计理念,打破了一般合金中以1种或2种元素为主,辅以极少量其他元素来改善合金性能的传统思想,由多种元素以等原子或近似等原子比混合后形成具有独特原子结构特征的单一固溶体合金.高熵合金的多主元特性使其在变形过程中表现出多重机制(包括位错机制、形变孪生、相变等)的协同,因而高熵合金已经展示了优异的力学性能,如高强、高硬、高塑性、抗高温软化、抗辐照、耐磨等,被认为是最具有应用潜力的新型高性能金属结构材料,已经成为国际固体力学和材料科学领域研究的热点.本文首先介绍了高熵合金独特的结构特征,即具有短程有序结构和严重的晶格畸变;随后对近年来针对不同类型高熵合金(包括具有面心立方相、体心立方相、密排六方相、多相以及亚稳态高熵合金)力学性能、变形行为方面的研究成果,特别是强韧化机制以及相关的原子尺度模拟,进行了较为系统的综述;最后强调了高熵合金未来研究中所面临的一些主要问题和挑战,并对其研究进行了展望.     

高熵合金辐照硬化与力学性能研究

高熵合金由于多主元元素混合引起高熵结构效应,使其具有优异的物理、力学和化学特性,如高强度、高耐磨性、耐蚀性、热稳定性、优异的抗辐照性能等。然而,辐照诱发高熵合金材料的硬化行为和力学性能预测仍缺少相关研究,严重地限制了对其长期服役后材料性能的评估。基于晶体塑性理论结合实验结果,研究了空洞形状依赖的硬化行为、位错环诱发的硬化行为以及氧化物弥散增强的高熵合金力学性能。研究发现,考虑多面体空洞与位错的概率依赖的空间交互作用,能够更加准确地预测辐照金属的屈服应力;晶格畸变对屈服强度,有着重要的贡献;氧化物弥散相对位错运动起强烈钉扎的作用,从而对强度产生影响,直接决定抗辐照性能。高熵合金作为一种具有综合优异力学性能的新型结构材料,在先进核能系统中有望被广泛应用,比如核反应堆的核燃料包壳管。     

高熵合金辐照硬化与力学性能研究

高熵合金由于多主元元素混合引起高熵结构效应,使其具有优异的物理、力学和化学特性,如高强度、高耐磨性、高耐蚀性、热稳定性、优异的抗辐照性能等.然而,辐照诱发高熵合金材料的硬化行为和力学性能预测仍缺少相关研究,严重地限制了对其长期服役后材料性能的评估.基于晶体塑性理论结合实验结果,研究了空洞形状依赖的硬化行为、位错环诱发的硬化行为以及氧化物弥散增强的高熵合金力学性能.研究发现,考虑多面体空洞与位错的概率依赖的空间交互作用,能够更加准确地预测辐照金属的屈服应力;晶格畸变对屈服强度,有着重要的贡献;氧化物弥散相对位错运动起强烈钉扎的作用,从而对强度产生影响,直接决定抗辐照性能.高熵合金作为一种具有综合优异力学性能的新型结构材料,在先进核能系统中有望被广泛应用,比如核反应堆的核燃料包壳管.     

激光冲击下CoCrFeMnNi高熵合金微观塑性变形的分子动力学模拟

激光冲击强化技术可以有效地提高材料的疲劳寿命, 被广泛应用于航空航天领域. CoCrFeMnNi高熵合金作为一种经典的高熵合金体系, 研究其激光冲击强化后的微观组织变化以及冲击动态响应对该材料未来在航空航天领域中的应用具有重要意义. 采用分子动力学方法, 对CoCrFeMnNi高熵合金进行了冲击模拟, 发现冲击时弹、塑性双波分离现象以及微结构演化具有明显的取向相关性. 沿[100]方向进行冲击时未出现双波分离结构, 并且塑性变形过程中会产生中间相; 而沿[110]与[111]方向冲击时产生了双波分离结构, 并且受冲击区域存在大量的层错以及无序结构, 高位错密度是产生无序结构的重要原因. 双波分离现象与可开动滑移系个数有关, 而沿不同取向冲击时的Hugoniot弹性极限和发生塑性变形的临界冲击速度与其可开动滑移系的Schmid因子大小有关. 此外, 冲击诱导了梯度位错结构的产生, 位错密度沿冲击深度先增加后减小, 在沿原子密排方向冲击时产生了更高的位错密度. 冲击之后在模型两侧存在残余压应力, 芯部为残余拉应力, 残余应力的大小具有明显的取向相关性. 最后, 与具有相同尺寸及取向的纯Ni进行对比, 发现CoCrFeMnNi高熵合金在冲击过程中由于晶格畸变效应产生了较纯Ni更多的无序结构.      

材料强韧化的宏细观断裂力学理论

材料强韧化理论是本世纪末断裂力学理论及应用发展的一个主要方向.本文结合金属、精细结构陶瓷、结构高分子和复合材料中的强韧化力学原理来展示宏细观断裂力学理论的主要框架.     

表面形貌对单晶CoCrFeMnNi高熵合金刮擦行为影响的分子动力学模拟

采用分子动力学模拟来研究纳米刮擦载荷作用下单晶CoCrFeMnNi高熵合金的刮擦变形行为和晶体结构演变,讨论了平面、矩形和三角形表面形貌以及不同刮头半径对单晶CoCrFeMnNi高熵合金表面刮擦响应的影响.结果表明：单晶CoCrFeMnNi高熵合金在刮擦过程中的主要塑性变形机理是Shockley不全位错的滑移变形.对于平面、矩形和三角形表面形貌的CoCrFeMnNi高熵合金,平面类型形貌试样具有最大的摩擦系数.在1.2 nm的刮擦深度下,表面的非平面形貌通过位错湮灭的方式降低刮擦区域的塑性变形,减小刮擦区域的摩擦系数从而产生减摩效应.     

中高熵合金的动态力学行为研究进展

中高熵合金是近二十年提出的一种多主元金属合金,打破了传统合金以1-2种金属元素为主元的设计理念.中高熵合金由于多主元的成份设计提高了材料的构型熵和混合熵,展现出许多奇特的组织结构和性能.相比铝合金、钛合金以及钢铁等传统金属,中高熵合金表现出优异的准静态力学性能和动态力学性能等.在高应变速率下,材料的塑性变形受到更多因素的影响,如应变率、温度等.本文首先介绍中高熵合金动态力学性能(包括动态剪切、夏比冲击,动态层裂强度,侵彻自锐性等)的相关研究,并总结了中高熵合金动态变形的微结构变形机理;随后综合概括了中高熵合金中绝热剪切带行为和温度效应的研究现状;最后对中高熵合金在冲击动力学领域的应用和研究趋势提出展望.     

Microstructural evolution and mechanical properties of FeCoCrNiCu high entropy alloys: a microstructure-based constitutive model and a molecular dynamics simulation study

High entropy alloys(HEAs) attract remarkable attention due to the excellent mechanical performance. However, the origins of their high strength and toughness compared with those of the traditional alloys are still hardly revealed. Here, using a microstructure-based constitutive model and molecular dynamics(MD) simulation, we investigate the unique mechanical behavior and microstructure evolution of FeCoCrNiCu HEAs during the indentation. Due to the interaction between the dislocation and solution,the high dislocation density in FeCoCrNiCu leads to strong work hardening. Plentiful slip systems are stimulated, leading to the good plasticity of FeCoCrNiCu. The plastic deformation of FeCoCrNiCu is basically affected by the motion of dislocation loops. The prismatic dislocation loops inside FeCoCrNiCu are formed by the dislocations with the Burgers vectors of a/6[■] and a/6[■], which interact with each other, and then emit along the ■slip direction. In addition, the mechanical properties of FeCoCrNiCu HEA can be predicted by constructing the microstructure-based constitutive model, which is identified according to the evolution of the dislocation density and the stress-strain curve.Strong dislocation strengthening and remarkable lattice distortion strengthening occur in the deformation process of FeCoCrNiCu, and improve the strength. Therefore, the origins of high strength and high toughness in FeCoCrNiCu HEAs come from lattice distortion strengthening and the more activable slip systems compared with Cu. These results accelerate the discovery of HEAs with excellent mechanical properties, and provide a valuable reference for the industrial application of HEAs.     

Poroelastic toughening in polymer gels: A theoretical and numerical study

We explore the Mode I fracture toughness of a polymer gel containing a semi-infinite, growing crack. First, an expression is derived for the energy release rate within the linearized, small-strain setting. This expression reveals a crack tip velocity-independent toughening that stems from the poroelastic nature of polymer gels. Then, we establish a poroelastic cohesive zone model that allows us to describe the micromechanics of fracture in gels by identifying the role of solvent pressure in promoting poroelastic toughening. We evaluate the enhancement in the effective fracture toughness through asymptotic analysis. We confirm our theoretical findings by means of numerical simulations concerning the case of a steadily propagating crack. In broad terms, our results explain the role of poroelasticity and of the processes occurring in the fracturing region in promoting toughening of polymer gels.     

Numerical modeling and simulation of PEM fuel cells: Progress and perspective

This paper provides a comprehensive review on the research and development in multi-scale numerical modeling and simulation of PEM fuel cells. An overview of recent progress in PEM fuel cell modeling has been provided. Fundamental transport phenomena in PEM fuel cells and the corresponding mathematical formulation of macroscale models are analyzed. Various important issues in PEM fuel cell modeling and simulation are examined in detail, including fluid flow and species transport, electron and proton transport, heat transfer and thermal management, liquid water transport and water management, transient response behaviors, and cold-start processes. Key areas for further improvements have also been discussed.     

Dynamic plasticity and fracture in high density polycrystals: constitutive modeling and numerical simulation

Presented is a constitutive framework for modeling the dynamic response of polycrystalline microstructures, posed in a thermodynamically consistent manner and accounting for finite deformation, strain rate dependence of flow stress, thermal softening, thermal expansion, heat conduction, and thermoelastic coupling. Assumptions of linear and square-root dependencies, respectively, of the stored energy and flow stresses upon the total dislocation density enable calculation of the time-dependent fraction of plastic work converted to heat energy. Fracture at grain boundary interfaces is represented explicitly by cohesive zone models. Dynamic finite element simulations demonstrate the influences of interfacial separation, random crystallographic orientation, and grain morphology on the high-rate tensile response of a realistic two-phase material system consisting of comparatively brittle pure tungsten (W) grains embedded in a more ductile matrix of tungsten-nickel iron (W-Ni-Fe) alloy. Aspects associated with constitutive modeling of damage and failure in the homogenized material system are discussed in light of the computational results.     

High strain-rate modeling of the interfacial effects of dispersed particles in high strength aluminum alloys

The interfacial effects of dispersed particles on the dynamic deformation of high strength aluminum alloys have been investigated using an eigenstrain-based formulation coupled with dislocation-density based crystalline plasticity and a microstructurally based finite element framework. This accounts for the unrelaxed plastic strains associated with the interfacial behavior of dispersed particles, such as Orowan looping. Particle spacing had a significant effect on the distribution of plastic shear slip, with localization occurring between the particles for smaller particle spacing. The eigenstress field associated with larger particles led to longer-range interaction of pressure fields, which can promote void coalescence for nucleated voids at the particle-matrix interface. Grain orientation also had a significant effect on the behavior associated with the particles, with plastic shear slip localizing at the particle-matrix interfaces for low angle grain-boundary (GB) misorientations, and at GBs and GB junctions for high angle GB misorientations.     

Molecular dynamics study of solute strengthening in Al/Mg alloys

The strengthening of Al by Mg solute atoms is investigated using molecular dynamics (MD) studies of single dislocations moving through a field of randomly placed solutes. The MD method permits explicit treatment of “core” effects, dislocation pinning and deceleration, and dislocation unpinning by thermal activation, all under an applied load. Choice of an appropriate MD simulation cell size is assessed using analytic concepts developed by Labusch. The interaction energy of a single Mg atom with straight edge and screw dislocations is computed and compared with continuum models. Using the single Mg energies, a one-dimensional energy landscape for the motion of a straight edge dislocation through a random field of Mg solutes is computed. The minima in this landscape match well with those found in the MD simulations at zero temperature. The stress to unpin a straight edge dislocation trapped in a local energy minimum generated by the solutes is then predicted semi-analytically using the energy landscape, and good agreement is obtained with the MD results. At temperatures of 300 and 500 K, the thermally activated rate of unpinning vs. stress and temperature is calculated semi-analytically, and agreement with the full MD results is again obtained with the fitting of a single attempt frequency in a transition state model. The agreement of the semi-analytical models provides a basis for calculating yield stress vs. strain rate and temperature, resulting from statistical pinning, for the case of non-interacting dislocations on a single slip system, and for extending the analysis to study dynamic strain aging effects resulting from diffusion of Mg atoms around a pinned dislocation.     

Computational modeling of phase separation and coarsening in solder alloys

Solders represent highly versatile and useful materials. They provide a broad range of technical applications such as soldering in automotive processing, microelectromechanical systems (MEMS) and solar panels. Due to the fascinating variety of microstructural changes solder materials underlie, their micromorphological dynamics have been extensively studied in the past decades by experimental, analytical and numerical approaches. The evolved microstructure exerts a significant effect, in particular, in very small components such as solder joints in microelectronic packages. In order to capture the essence of the microstructural evolution in solder alloys with a diffusion theory of heterogeneous solid mixtures we employ an extended Cahn–Hilliard phase-field model. In our contribution we introduce different numerical schemes to treat Cahn–Hilliard equation. Here we focus on the innovative isogeometric finite element approach and outline its considerable benefits in comparison to the other methods. To this end we present numerical simulations of phase decomposition and coarsening controlled by diffusion for eutectic binary solders Sn–Pb and Ag–Cu illustrating the versatility of this approach. A concluding computational study of a three-dimensional phase separation event within a solder ball geometry will corroborate the quality of our model.     

MEMS硅微陀螺仪系统级建模与仿真研究

根据MEMS陀螺仪敏感哥式加速度、测量角速度的原理,建立MEMS陀螺系统级行为模型是分析MEMS陀螺仪内部的驱动、检测和信号解调等行为过程及改进陀螺整个系统的性能的重要方法。根据MEMS陀螺的动力学方程及其内部组成,将MEMS陀螺分成驱动电路、传感器、信号调理电路等三部分,建立了MEMS陀螺系统级模拟行为模型,运用相关检测技术对角速度信号进行了提取,并对模型进行了仿真验证。仿真结果验证了所设计模型的有效性,所建模型可以用于MEMS陀螺的特性和性能分析。     

Computational modeling of porous shape memory alloys

In this study the mesoscopic behavior of porous shape memory alloys has been simulated with particular attention to the mechanical response under cyclic loading conditions. A recently developed constitutive law, accounting for full martensite reorientation as well as phase transformation, was implemented into the commercial finite element code ABAQUS. Due to stress concentrations in a porous microstructure, the constitutive law was enhanced to account for the development of permanent inelasticity in the shape memory matrix. With this simulation method, the complex interaction between porosity, local phase transformation and macroscale response has been evaluated. The results have implications for use of porous SMAs in biomedical and structural applications.