高温、高压、高应变速率动态过程晶体塑性有限元理论模型及其应用

对于高温、高压、高应变速率加载条件下的材料冲击变形行为,动态晶体塑性模型能够直接反映晶体中塑性滑移的各向异性及其对温度、压力和微观组织结构的依赖性,因而广泛应用于材料的动态冲击力学响应、微观结构演化以及动态损伤破坏的模拟。本文综述了高压冲击下动态晶体塑性有限元的理论模型,主要包括变形运动学、包含状态方程的超弹性本构模型和晶体塑性本构模型,涉及位错滑移、相变、孪生等塑性变形机制,以及层裂、绝热剪切带等动态破坏方式。     

多孔未极化Pb(Zr0.95Ti0.05)O3铁电陶瓷单轴压缩力学响应与相变

通过添加造孔剂的方法制备了四种不同孔隙率未极化PZT95/5铁电陶瓷. 采用非接触式的数字散斑相关性分析(digital image correltation, DIC)全场应变光学测量技术, 对多孔未极化PZT95/5 铁电陶瓷开展了单轴压缩实验研究, 讨论了孔隙率对未极化PZT95/5铁电陶瓷的力学响应与畴变、相变行为的影响. 多孔未极化PZT95/5铁电陶瓷的单轴压缩应力-应变关系呈现出类似于泡沫或蜂窝材料的三阶段变形特征, 其变形机理主要归因于畴变和相变的共同作用, 与微孔洞塌缩过程无关. 多孔未极化PZT95/5铁电陶瓷的弹性模量、压缩强度都随着孔隙率的增加而明显降低, 而孔隙率对断裂应变的影响较小. 预制的微孔洞没有改善未极化PZT95/5铁电陶瓷材料的韧性, 这是因为单轴压缩下未极化PZT95/5铁电陶瓷的断裂机理是轴向劈裂破坏, 微孔洞对劈裂裂纹传播没有起到阻碍和分叉作用. 准静态单轴压缩下多孔未极化PZT95/5铁电陶瓷畴变和相变开始的临界应力都随着孔隙率的增大而呈线性衰减, 但相变开始的临界体积应变却不依赖孔隙率.     

Pore matrices prepared at supercritical temperature by computer simulations: matrix characterization and studies of diffusion coefficients of adsorbed fluids

We present series of molecular dynamics simulations to study the structure of different porous matrix configurations. The present simulations are an extension of recently reported data at a temperature below the critical. Here, we show how temperature modifies the structure and porosity of pore matrices during their preparation in comparison with the previous work. Moreover, in these studies at a higher temperature, we studied in more detail the structure of the porous matrix. Matrices were prepared by two different processes. The first method consisted of a single Lennard-Jones fluid simulated at a fixed density and at a supercritical temperature. Then, the matrix configuration was taken from the last configuration of the fluid. The second method was prepared from a binary mixture, where one of the components served as a template material. The final porous matrix configuration was obtained by removing template particles from the mixture. Matrices were prepared at two different densities and at different matrix particle interactions. The volume distribution, the cluster formation and the connectivity between the particles in the pore matrix were investigated. The importance of using template particles was clear since they produced larger voids and higher porosities. On the other hand, the temperature of preparation seems to modify the size of the voids and the porosity in the matrices. For instance, at this high temperature, the matrix porosity is higher when template particles are present in the system. These results point in the opposite direction compared to those found in a previous paper at a lower temperature. The diffusion of fluids immersed in the different matrices was also analysed by calculating the mean square displacements of their particles. It was observed that this quantity was higher when matrices were prepared with template particles. These results also point to different directions in contrast with pore matrices prepared at a lower temperature. Finally, the results show that temperature plays an important role in the pore matrix formation.     

Adsorption and dynamics of argon in porous carbons

Molecular simulations are used to investigate the adsorption and dynamics of argon in ordered and disordered models of porous carbons. The pore shape and pore connectivity are found to affect significantly the properties of the confined fluid.     

Studies of diffusion coefficients in disordered porous matrices confined in a slit-pore

We present a series of molecular dynamics simulations to study the structure of porous matrices confined in a slit-pore. The matrices were prepared by two different methods. In the first method we used direct simulations of a fluid at a fixed density and the matrix was taken from the last configuration of its particles. In the second method we simulated a binary mixture where one of the components served as a template material and the final porous matrix configuration was obtained by removing template particles from the mixture. In both methods the matrices were confined by two parallel walls (slit-pore) modeled by continuous solid surfaces. The results show that the matrix structure and porosity were affected by the method of preparation of the porous matrices. Moreover, we found smaller void cavities in these matrices than in matrices prepared without walls. Finally, diffusion of a fluid inside the matrices was investigated and it was found that the diffusion coefficient did not decrease with the fluid density, and presented a maximum at certain values of the fluid density.     

Dielectric constant of porous ultra low-k dielectrics by fractal-Monte Carlo simulations

The effective dielectric constant of porous ultra low-k dielectrics is simulated by applying the fractal geometry and Monte Carlo technique in this work. Based on the fractal character of pore size distribution in porous media, the probability models for pore diameter and for effective dielectric constant are derived. The proposed model for the effective dielectric constant is expressed as a function of the dielectric coefficient of base medium and the volume fractions of pores and base medium, fractal dimension for pores, the pore size, as well as random number. The Monte Carlo simulations combined with the fractal geometry are performed. The predictions by the present simulations are shown in good accord with the available experimental data. The proposed technique may have the potential in analyzing other properties such as electrical conductivity and thermal conductivity in porous ultra low-k dielectrics.     

Effect of texture and grain shape on ultrasonic backscattering in polycrystals

An ultrasonic backscattering model is developed for textured polycrystalline materials with orthotropic or trigonal grains of ellipsoidal shape. The model allows us to simulate realistic microstructures and orthotropic macroscopic material textures resulting from thermomechanical processing for a broad variety of material symmetries. The 3-D texture is described by a modified Gaussian orientation distribution function (ODF) of the crystallographic orientation of the grains along the macroscopic texture direction. The preferred texture directions are arbitrary relative to the axes of the ellipsoidal grains. The averaged elastic covariance and the directional anisotropy of the backscattering coefficient are obtained for a wave propagation direction arbitrary relative to the texture and grain elongation directions. One particular application of this analysis is the backscattering solution for cubic crystallites with common textures such as Cube, Goss, Brass and Copper. In our analysis, in the texture-defined coordinates the matrix of elastic constants for cubic crystallites takes the form of orthotropic or trigonal symmetry. Numerical results are presented, discussed and compared to the experimental data available in the literature illustrating the dependence of the backscattering coefficient on texture and grain shape.     

Deformation textures produced in diamond anvil experiments, analysed in radial diffraction geometry

Diamond anvil cells may not only impose pressure upon a sample but also a compressive stress that produces elastic and plastic deformation of polycrystalline samples. The plastic deformation may result in texture development if the material deforms by slip or mechanical twinning, or if grains have a non-equiaxed shape. In radial diffraction geometry, texture is revealed by variation of intensity along Debye rings relative to the compression direction. Diffraction images (obtained by CCD or image plate) can be used to extract quantitative texture information. Currently the most elegant and powerful method is a modified Rietveld technique as implemented in the software package MAUD. From texture data one can evaluate the homogeneity of strain in a diamond anvil cell, the strain magnitude and deformation mechanisms, the latter by comparing observed texture patterns with results from polycrystal plasticity simulations. Some examples such as olivine, magnesiowuestite, MgSiO(3) perovskite and ε-iron are discussed.     

Effect of porosity on effective diagonal stiffness coefficients (cii) and elastic anisotropy of cortical bone at 1 MHz: a finite-difference time domain study

Finite-difference time domain (FDTD) numerical simulations coupled to real experimental data were used to investigate the propagation of 1 MHz pure bulk wave propagation through models of cortical bone microstructures. Bone microstructures were reconstructed from three-dimensional high resolution synchrotron radiation microcomputed tomography (SR-muCT) data sets. Because the bone matrix elastic properties were incompletely documented, several assumptions were made. Four built-in bone matrix models characterized by four different anisotropy ratios but the same Poisson's ratios were tested. Combining them with the reconstructed microstructures in the FDTD computations, effective stiffness coefficients were derived from simulated bulk-wave velocity measurements. For all the models, all the effective compression and shear bulk wave velocities were found to decrease when porosity increases. However, the trend was weaker in the axial direction compared to the transverse directions, contributing to the increase of the effective anisotropy. On the other hand, it was shown that the initial Poisson's ratio value may substantially affect the variations of the effective stiffness coefficients. The present study can be used to elaborate sophisticated macroscopic computational bone models incorporating realistic CT-based macroscopic bone structures and effective elastic properties derived from muCT-based FDTD simulations including the cortical porosity effect.     

裂缝-孔隙型双重介质油藏渗吸机理的分形分析

低渗透油藏常常伴随裂缝发育,形成裂缝-基质双重介质.自发渗吸是低渗裂缝性水驱油藏的重要采油机理,有顺向和逆向两种渗吸方式.基于基质孔隙结构的分形特征,引入分形几何对裂缝性双重介质渗吸机理的判据进行了改进,建立了渗吸机理的分形判据模型,并进一步推导了结构常数的解析表达式.结果表明,渗吸机理的判别参数是基质孔隙度、高度、孔隙分形维数、流动迂曲度、最大孔隙直径、界面张力、油水密度差以及接触角的函数.改进后的判据模型与现有结果一致.最后绘制了判别渗吸机理的图版,为利用表面活性剂提高低渗透油藏采收率提供理论依据.     

Ultrasonic waves in porous ceramics with non-spherical holes

Formulae describing the effective elastic moduli of a porous ceramic medium are derived using Eshelby's solution and Maxwell's approximation. The ceramic medium is considered as an infinite matrix, which has uniform elastic properties and encloses non-spherical pores. A numerical evaluation of the velocity of an ultrasonic wave in the ceramic, as function of the porosity and pore shape, is presented. The theoretical results were combined with those obtained experimentally for different firing temperatures of the ceramic.     

Studies of porosity and diffusion coefficient in porous matrices by computer simulations

We present a series of molecular dynamics simulations to study the porosity on different matrix configurations. The matrices were prepared using two different processes. In the fist method we used direct simulations of a fluid at a fixed density and the matrix was taken from the last configuration of its particles. In the second method we simulated a binary mixture where one of the components served as a template material and the final porous matrix configuration was obtained by removing template particles from the mixture. Matrices were prepared at different densities and at different matrix particle interactions. The results showed that the matrix structure and the matrix porosity were affected by the way the porous matrices were prepared. Finally, we also investigated the diffusion of a fluid inside the matrices. The diffusion coefficient was measured by mean square displacements of the particles in the fluid. It was observed that this quantity was also affected by the kind of porous matrix employed. The calculations were performed for several fluids at different densities in the different porous matrices. From these studies we observed that the highest porosity and diffusion coefficient were found in matrices prepared with attractive particle interactions and without any template.     

Computer simulation to the porosity

Abstract

Computer simulations to the porosity of starting materials for the synthesis of polycrystalline diamond (PCD) bodies are described. The logarithmic normal distributed spheres were deposited in three dimensions by means of random coordinates. Conditions for distances between the particles have to be satisfied. Thus one can realize a defined overlapping, contact or distance. Results were obtained for the porosity dependence as a function of standard deviation of the size distribution and particle overlapping. The comparison of calculated and measured porosity under normal pressure showed good agreement. The filling of pores yielded the estimation of pore size distribution and a clear reduction of the pore volume.     

Boundary Mobility and Energy Anisotropy Effects on Microstructural Evolution During Grain Growth

We have performed mesoscopic simulations of microstructural evolution during curvature driven grain growth in two-dimensions using anisotropic grain boundary properties obtained from atomistic simulations. Molecular dynamics simulations were employed to determine the energies and mobilities of grain boundaries as a function of boundary misorientation. The mesoscopic simulations were performed both with the Monte Carlo Potts model and the phase field model. The Monte Carlo Potts model and phase field model simulation predictions are in excellent agreement. While the atomistic simulations demonstrate strong anisotropies in both the boundary energy and mobility, both types of microstructural evolution simulations demonstrate that anisotropy in boundary mobility plays little role in the stochastic evolution of the microstructure (other than perhaps setting the overall rate of the evolution. On the other hand, anisotropy in the grain boundary energy strongly modifies both the topology of the polycrystalline microstructure the kinetic law that describes the temporal evolution of the mean grain size. The underlying reasons behind the strongly differing effects of the two types of anisotropy considered here can be understood based largely on geometric and topological arguments.     

Computer simulation of the relation between mechanical behavior and structural evolution of oxide ceramics under dynamic loading

Computer simulation is used to investigate the deformation and damage processes taking place in brittle porous oxide ceramics under intense dynamic loading. The pore structure is shown to substantially affect the size of the fragments and the strength of the materials. In porous ceramics subjected to shock loading, deformation is localized in mesoscopic bands having characteristic orientations along, across, and at ∼45° to the direction of propagation of the shock wave front. The localized-deformation bands may be transformed into macroscopic cracks. A method is proposed for a theoretical estimation of the effective elastic moduli of ceramics with pore structure without resorting to well-known hypotheses for the relation between elastic moduli and porosity of the materials.     

Apparent Electrical Conductivity of Porous Titanium Prepared by the Powder Metallurgy Method

Porous titanium is produced by thepowder metallurgy method. Dependence of the electrical conductivity on the porosity and pore size is investigated and the experimental results are compared with a number of models. It is found that the minimum solid area model could be successfully applied to describe the relationship between the electrical conductivity and the porosity of porous titanium. This kind of conductivity increases with increasing pore sizes.     

Mesoporosity in silica films studied by a slow positron beam and ellipsometry

Porous silica films were synthesized via a sol–gel method using a nonionic amphiphilic triblock copolymer F127 as the structural template. Mesoporosities of the prepared silica films were investigated by Doppler broadening of positron annihilation radiation (DBAR) spectroscopy, positron annihilation gamma-ray energy spectroscopy based on a slow positron beam, and ellipsometry. For the mesoporous silica films, the variation of positron annihilation line shape parameter reveals that the porosity of the silica films increases with loading more F127, which is also confirmed by a decrease of refractive index n. Little variation in positron 3γ-annihilation fraction is found for the silica films prepared with F127 loading less than 15 wt%, whereas a remarkable increment is seen for the films with higher loading. This indicates the pore percolation in porous silica films occurs around a loading of F127 with 15 wt%.     

多晶体压剪试样静态加载有限元计算

基于晶体塑性理论研究了晶体织构对数值计算结果的影响,建立了带有织构的多晶体压剪试样(SCS)模型。从材料和试样结构两方面研究了静态加载条件下微观晶粒在有限变形过程中对试样宏观力学性能的影响。由于模型几何结构的特殊性,重点对模型斜槽部分的应力、应变及变形特点进行了分析。考虑到试样在压缩过程中受摩擦的影响,数值分析了不同摩擦系数对变形过程的影响,在此基础上计算了相同摩擦系数下不同晶粒数目、不同单元数目以及单元类型对多晶体压剪模型力学性能的影响,并对试件关键部位不同取向晶粒的应力状态进行了分析。     

Porous structure of membranes of an acrylonitrile copolymer. Porosity, 1H-NMR permeability

Nanoporous polymer membranes (porosity ) used for dialysis are studied from NMR relaxation times of water confined in the pore space. Fast interpore water diffusion is observed. Two structural parameters are evidenced: i) a reduced NMR relaxation time, , which reflects the width of the pore-size distribution; ii) the average polymer-grain size of the solid matrix deduced from NMR experiments performed on membranes partially filled by water. A relation is found between the ratio , where k is the permeability to water and the porosity. This relation is in qualitative agreement with numerical simulations reported in the literature on low-porosity systems and with experimental results obtained for sedimentary rocks and for fused glass model systems. It supports the idea that is the relevant structural parameter to describe convective transport in a wide class of porous systems. Received 8 July 1999