三维多晶体材料微结构的力学响应计算

材料微结构细观力学响应的数值计算对于识别"材料结构弱点",评估微裂纹的启裂、扩展,预测微结构材料损伤后的材料性能,推演"微结构虚拟失效"行为具有重要的意义.利用自主开发的材料微观组织结构仿真软件ProDesign构造出三维多晶体材料微结构的代表性体积单元,通过C语言程序设计、Python脚本语言混合编程的方式,实现对商业有限元软件ABAQUS前处理的二次开发,从而有效地实现三维多晶体材料微结构的细观应力响应计算.     

二维多晶体材料微结构的力学响应计算

为了研究二维多晶体材料微结构细观尺度的力学性能和失效行为,将材料微结构细观力学响应的数值计算建立在材料微观组织结构的代表性体积单元(RVE)上.利用已开发的材料微观组织结构仿真软件ProDesign构造出二维多晶体材料微结构模型,采用C程序设计和Python脚本语言混合编程的方法,开发出用于材料微结构有限元网格划分与细观应力响应计算的软件AutoRVE,这对评估微裂纹的启裂、扩展,预测复合材料微结构材料损伤后的材料性能,推演微结构"虚拟失效"行为具有指导意义.     

基于DEFORM三维多晶体材料微结构的有限元分析

利用本课题组自主开发的计算机软件AutoRVE，实现三维多晶体材料微结构的几何建模，网格划分，并将生成的Input的文件通过脚本语言Python的编译，实现在DEFORM中建立三维多晶体微结构的具体材料模型，并进行挤压过程热力耦合仿真分析，演示出了三维多晶体材料微结构的温度场及等效应力、等效应变分布结果。     

晶体学取向对多晶体材料微结构力学行为的影响

现代材料设计和制备,对材料性能的要求愈来愈高,对寿命估测准确程度的要求也日益严格。基于材料细观尺度层次的性能预测并以此控制材抖的宏观性能,是解决这一问题的一个有效途径。利用自主开发的材料微观组织结构仿真软件ProDesign构造出三维多晶体材料微结构的代表性体积单元,通过C语言、Python脚本混合编程的方式,实现对商业有限元软件ABAQUS前处理的二次开发,使之用于多晶体材料微结构几何模型的建立、材料属性与晶粒取向的赋值、边界条件的定义以及有限元网格的划分,自主开发软件AutoORI对其生成的INP文件进行一系列修改实现晶体学取向的自动替换从而预测其晶体学取向对其微结构力学行为的影响。     

基于Monte Carlo Potts方法的三维大尺度晶粒组织仿真模型及定量表征

为改善三维晶粒组织可视化模型的统计性,采用Monte Carlo Potts方法建立了材料多晶体组织的一种大尺度三维数字化模型,并实现了其定量表征和三维可视化.逾万晶粒的统计结果表明,该模型的平均晶粒面数为13.8±0.1,晶粒尺寸分布和晶粒面数分布均可用Lognomal函数近似拟合,与实际材料晶粒组织情况相近.     

多晶体材料二维微观组织结构的计算机重构

介绍了用于多晶体材料微观组织结构重构的软件MSCopier（二维版）的设计思想．该软件能够对多晶体材料各个晶粒的几何形状进行识别,并运用了多边形裁剪算法,可将实际晶粒的几何形状处理成对应的凸多边形,完成了多晶体材料的微观组织结构的计算机重构,实现了多晶体材料微观组织的可视化,成功地实现了多晶体材料二维微观组织结构的计算机重构,为采用数值化技术对多晶体集合进行定量分析创造了条件．     

多晶体材料微结构的仿真与取向分布函数计算

为解决多晶体材料结构的可视化,设计Voronoi增量式外存算法,开发了多晶体材料微结构的“海量”级仿真技术,获得了数值化的晶粒几何信息数据。利用OpenGL图形接口,实现了一般多晶体及表层晶粒细化多晶体材料微结构的可视化仿真,并在此基础上采用Bunge符号的级数展开法模型,计算了各个晶粒的取向分布函数（ODF）,实现了取向分布函数值在取向空间内与实际晶体取向分布的一一对应;开发了软件ProDesign,为三维多晶体材料微结构的力学响应计算提供了基础性仿真工具,为识别“材料结构弱点”、评估微裂纹（群）的启裂及扩展、推演“微结构虚拟失效”行为搭建了支撑性平台。     

一种基于Voronoi图的多晶体有限元建模方法

建立多晶体的细观有限元模型是研究多晶体材料局部塑性变形不均匀性的前提与基础,为了灵活地构建高可靠度的材料微结构模型,在前人研究成果的基础上提出一种基于Voronoi图并结合单元编号区域排布特点,能直接根据模型中得到的单元编号顺序依次求取单元形心坐标的构图方法就显得极为关键。该方法首先是生成特定平面或空间域里的随机点与Voronoi图基本信息,再结合单元编号区域排布特点依次直接求取中心点坐标,接着判断单元归属于距离最近的晶核所在的晶粒内,并将所得晶粒编号及单元编号以set集合形式添加到INP文件的Part部分,进而得到Voronoi多晶体有限元模型,最后以构建含10个晶粒的二维和三维多晶体模型为例和文献对比分析来进行实现与验证。结果显示:该方法可以依据单元编号区域排布特点直接得到单元编号且更加容易实现依次求取单元形心坐标,并在一定程度上降低了单元形心坐标处理的数据量和单元归属判断的难度,通过对比分析该方法建立的模型精度更接近于文献中的精确模型,它们之间的最大偏差仅为25.47 MPa,较对比文献的简化模型最小偏差还要低0.07 MPa。表明该方法可为研究人员快速构建多晶材料的Voronoi细观有限元模型提供一定的技术参考。     

ABAQUS前处理程序二次开发在多晶体材料微结构建模中的应用

虚拟失效分析是联系材料的性能设计与材料微结构失效行为预测的有效方法。文章使用ABAQUS脚本语言开发了一系列程序,用于建立多晶体材料微结构的几何模型和有限元计算网格,解决了包含大量晶粒、几何模型很复杂的多晶体材料微结构建模时的繁琐重复的问题。为材料微结构虚拟失效分析奠定了坚实的基础。     

取向分布函数(ODF)在材料织构研究中的应用

为准确描述材料性能,以立方晶体为对象,采用Bunge的级数展开法模型计算其取向分布函数(ODF),以Voronoi增量算法为基础生成多晶体材料各晶粒的几何数据信息,利用可视化手段将多晶体材料晶粒位置与对应的ODF实现可视化,直观显示了多晶体材料中ODF值在各晶粒内的分布.对立方晶系多晶体材料的ODF测算及可视化处理,有助于获得材料的织构类型与分布规律.     

A new Monte Carlo simulation of three-dimensional microstructures and their evolution in polycrystalline

A new Monte Carlo simulation method for studying three-dimensional microstructures as well as their evolution in polycrystalline materials has been set up. The algorithm is simple and flexible to apply. With the present method, kinetics of three-dimensional grain growth is accuratety reflected and the simulation efficiency is greatly improved. The simulation can not only be used reliably to analyze quantitatively the microstructures and their evolution, but also be used conveniently to observe microstructures as well as their evolution on the horizontal section and the sections at any angle to the horizontal plane, to measure the characteristic parameters in three dimensions and cross-sections, together with their relationships between the two systems, and to many other aspects.     

相场法研究初始微结构对晶粒长大的影响

【目的】研究不同初始微结构对晶粒长大过程及生长动力学的影响。【方法】采用相场法(Phase Field)模拟二维多晶材料中正常晶粒长大及初态分别为柱状和梯度微结构的晶粒长大过程。【结果】正常晶粒长大的相对晶粒尺寸分布具有时间不变性的特点;柱状微结构的长宽比和梯度微结构的梯度指数均直接影响晶粒长大动力学,这两种初始微结构在演化过程中均向均匀等轴微结构转变。【结论】晶粒长大是大晶粒不断吞噬相邻小晶粒的过程;晶界曲率对晶粒长大过程有显著影响,曲率越大,晶粒长大越快。     

Effects of the grain size distribution on magnetic properties of magnetite: constraints from micromagnetic modeling

Magnetite is the most important magnetic mineral in paleomagnetism. Its magnetic properties are controlled by many factors, such as grain size distribution, shape and interactions. Traditional rock magnetic experiments, however, have great difficulty in decoupling the effects of these parameters. In this study, we attempted to investigate the effects of grain size distribution on magnetic properties of magnetite powders by using a micromagnetic method. The particle geometries used in the micromagnetic model were based on the grain size distribution observed in a synthetic magnetite powder. The simulated hysteresis parameters agree well with the experimental measurements and provide clear microstructures of the magnetic remanence. Our results show that grain size plays a more important role in affecting hysteresis parameters of magnetite assemblages than shape under effects of interactions. Uniform or vortex superstates formed by two or more particles are found and display different stabilities of magnetic recording in assemblages. Some domain structures of single-domain （SD） particles are reversed as the applied field decreases to zero. Small pseudo-single-domain particles behave as SD structures and may dominate the magnetic recordings. In all, micromagnetic modeling of grain size distributions provide a better understanding of magnetic assemblages consisting of nanoscale particles.     

An atomic level study on the out-of-plane thermal conductivity of polycrystalline argon nanofilm

At present, there have been few direct molecular dynamics simulations on the thermal conductivity of polycrystalline nanofilms. In this paper, we generate polycrystalline argon nanofilms with random grain shape using the three-dimensional Voronoi tessellation method. We calculate the out-of-plane thermal conductivity of a polycrystalline argon nanofilm at different temperatures and film thicknesses by the Muller-Plathe method. The results indicate that the polycrystalline thermal conductivity is lower than that of the bulk single crystal and the single-crystal nanofilm of argon. This can be attributed to the phonon mean-free-path limit imposed by the average grain size as well as the grain boundary thermal resistance due to the existence many grain boundaries in polycrystalline materials. Also, the out-of-plane thermal conductivity of the polycrystalline argon nanofilm is insensitive to temperature and film thickness, and is mainly dominated by the grain size, which is quite different from the case of single-crystal nanofilms.     

The effects of interface scattering on thermoelectric properties of film thermoelectric materials

A theoretical model taking into consideration the interface effects is established to predict the Seebeck coefficient and the electrical conductivity for a polycrystalline thermoelectric （TE） thin film. The interface scattering mechanisms （including the film-surface scattering and grain-boundary scattering） of the transport electrons in the film materials are revealed. The relations between the Seebeck coefficient, the electrical conductivity and the interface parameters （the film-surface reflection coefficient and the grain-boundary transmission coefficient） are then discussed with respect to the proposed model. The differences in the TE properties between the films and bulk materials caused by size restriction are investigated. The results indicate that the higher grain number leads to stronger grain-boundary scattering and more distinct size effects of the TE properties. In contrast to the surface effect, the grain-boundary effect plays a main role in the TE properties of TE films with polycrystalline structures.     

Effects of subgrain size and static recrystallization on the mechanical performance of polycrystalline material: A microstructure-based crystal plasticity finite element analysis

In this paper, the effects of subgrain size and static recrystallization on the mechanical performance of polycrystalline material were investigated using a microstructure-based crystal plasticity finite element(CPFE) model. Firstly, polycrystalline microstructures with different mean subgrain sizes were prepared using simple assumption based on experimental observations, and intermediate microstructures during static recrystallization(SRX) were simulated by a cellular automata model adopting curvature driven grain/subgrain growth mechanism. Then, CPFE method was applied to perform stress analysis of plane strain tension on these virtual microstructures. The results show that the subgrains inside pre-existing grains have an effect on the heterogeneity of the stress distributions. The average stress decreases with increasing the mean subgrain radius. As grain/subgrain grows during SRX, the average stress also decreases. It can be deduced that well-defined and finer subgrain structure may strengthen the polycrystalline material, while grain/subgrain growth during SRX process will degrade the strength.     

纳米晶体材料的本构模型研究进展

纳米晶体材料具有优异的力学性能，近年来，不少国内外研究者对纳米晶体材料的力学行为和本构模型进行了深入的研究。有针对性地回顾了国内外纳米晶体材料本构模型的研究工作，对国际上最新成果进行了评述，指出了尚未解决的一些关键技术问题。结合相关领域的最新研究成果，提出了今后应着重研究的4个关键点分别为：纳米晶体相与应变速率和晶粒尺寸相关的变形机理和本构方程、晶界相与应变速率和晶粒尺寸相关的变形机理和本构方程、含孔隙多相复合夹杂体的协调变形力学理论研究、实验制备和表征，并就这4个关键点提出了一些思路与建议。     

TiN晶体尺寸与其力学性能的第一性原理研究

 纳米多晶体材料因其独特的力学性能而成为当前材料科学领域的研究热点之一,尤其是晶粒尺寸对其力学性能的影响倍受关注。本文采用基于密度泛函理论的第一性原理方法,模拟计算了晶粒尺寸为0.6387—2.332nm的TiN的力学性能,得到应力应变关系及屈服强度。计算结果表明,随着晶粒尺寸的增加,TiN的屈服强度降低,晶粒呈现软化趋势。通过对应力-应变曲线分析可知：TiN在应变5%处开始屈服,其屈服强度大约为21.5GPa;抗拉强度发生在应变约为15%时,且随着晶粒尺寸的增加,抗拉强度降低。本文对照了屈服极限的计算值和有限元方法的拟合值,讨论了实验中TiN表面的微观结构与硬度、弹性模量的关系。研究表明,TiN试样中的缺陷对其硬度和强度有很大影响。     

细观断裂力学——微观机制与宏观力学的交汇

细观断裂力学在材料组元(晶粒、纤维)尺度上研究小裂纹与微观组织交互作用、小裂纹应力应变场及其微观组织敏感的扩展规律。本文侧重剖析了细观断裂力学所采用的宏观力学与微观机制相结合的方法及途径,介绍了有关微观变形测量技术,并强调了其对发展这一边缘学科的重要作用。     

Three-dimensional X-ray structural microscopy with submicrometre resolution

Advanced materials and processing techniques are based largely on the generation and control of non-homogeneous microstructures, such as precipitates and grain boundaries. X-ray tomography can provide three-dimensional density and chemical distributions of such structures with submicrometre resolution; structural methods exist that give submicrometre resolution in two dimensions; and techniques are available for obtaining grain-centroid positions and grain-average strains in three dimensions. But non-destructive point-to-point three-dimensional structural probes have not hitherto been available for investigations at the critical mesoscopic length scales (tenths to hundreds of micrometres). As a result, investigations of three-dimensional mesoscale phenomena--such as grain growth, deformation, crumpling and strain-gradient effects--rely increasingly on computation and modelling without direct experimental input. Here we describe a three-dimensional X-ray microscopy technique that uses polychromatic synchrotron X-ray microbeams to probe local crystal structure, orientation and strain tensors with submicrometre spatial resolution. We demonstrate the utility of this approach with micrometre-resolution three-dimensional measurements of grain orientations and sizes in polycrystalline aluminium, and with micrometre depth-resolved measurements of elastic strain tensors in cylindrically bent silicon. This technique is applicable to single-crystal, polycrystalline, composite and functionally graded materials.