缺陷连续统理论及其在本构方程研究中的应用 Ⅰ.一般概述,运动学和变形几何学

缺陷连续统理论即缺陷场论是当代固体力学的一个重要分支,其主要任务是对物质的弹性和非弹性性质的宏、微观研究之间架起一座桥梁。它也被认为是由固体力学、近代物理和数学之间交互作用而发展起来的一门交缘学科。本文分三部分较系统地介绍了它的主要发展和最近结果。第Ⅰ部分讨论具有位错和旋错连续统的运动学和变形几何学,包括Nye,Kondo,Bilby和Krner等人的早期结果以及我们利用4维物质流形上Cartan结构方程推导出的非线性动力学方程的最近结果。第Ⅱ部分详细介绍了缺陷连续统的规范场理论,主要强调对该连续统动力学方程的发展。第Ⅲ部分研究缺陷场论对构造弹塑性物质本构关系的应用。      

Multiscale diffusion method for simulations of long-time defect evolution with application to dislocation climb

In many problems of interest to materials scientists and engineers, the evolution of crystalline extended defects (dislocations, cracks, grain boundaries, interfaces, voids, precipitates) is controlled by the flow of point defects (interstitial/substitutional atoms and/or vacancies) through the crystal into the extended defect. Precise modeling of this behavior requires fully atomistic methods in and around the extended defect, but the flow of point defects entering the defect region can be treated by coarse-grained methods. Here, a multiscale algorithm is presented to provide this coupling. Specifically, direct accelerated molecular dynamics (AMD) of extended defect evolution is coupled to a diffusing point defect concentration field that captures the long spatial and temporal scales of point defect motion in the presence of the internal stress fields generated by the evolving defect. The algorithm is applied to study vacancy absorption into an edge dislocation in aluminum where vacancy accumulation in the core leads to nucleation of a double-jog that then operates as a sink for additional vacancies; this corresponds to the initial stages of dislocation climb modeled with explicit atomistic resolution. The method is general and so can be applied to many other problems associated with nucleation, growth, and reaction due to accumulation of point defects in crystalline materials.     

A three dimensional field formulation,and isogeometric solutions to point and line defects using Toupin's theory of gradient elasticity at finite strains

We present a field formulation for defects that draws from the classical representation of the cores as force dipoles. We write these dipoles as singular distributions. Exploiting the key insight that the variational setting is the only appropriate one for the theory of distributions, we arrive at universally applicable weak forms for defects in nonlinear elasticity. Remarkably, the standard, Galerkin finite element method yields numerical solutions for the elastic fields of defects that, when parameterized suitably, match very well with classical, linearized elasticity solutions. The true potential of our approach, however, lies in its easy extension to generate solutions to elastic fields of defects in the regime of nonlinear elasticity, and even more notably for Toupin's theory of gradient elasticity at finite strains (Toupin Arch. Ration. Mech. Anal., 11 (1962) 385). In computing these solutions we adopt recent numerical work on an isogeometric analytic framework that enabled the first three-dimensional solutions to general boundary value problems of Toupin's theory (Rudraraju et al. Comput. Methods Appl. Mech. Eng., 278 (2014) 705). We first present exhaustive solutions to point defects, edge and screw dislocations, and a study on the energetics of interacting dislocations. Then, to demonstrate the generality and potential of our treatment, we apply it to other complex dislocation configurations, including loops and low-angle grain boundaries.     

声子晶体中SH波缺陷模的相干叠加理论

利用波的相干叠加原理推导出一维掺杂声子晶体中SH波缺陷模的透射率公式和频率公式,即建立了缺陷模的相干叠加法。将相干叠加法与转移矩阵法和共振理论进行了比较研究,结果表明缺陷模的相干叠加法具备转移矩阵法和共振理论各自的优点,又克服了转移矩阵法和共振理论各自的不足。相干叠加法是研究一维掺杂声子晶体中SH波缺陷模的一种更有效的方法。     

Effects of interface dislocations on properties of ferroelectric thin films

Effects of interfacial dislocations on properties of thin-film ferroelectric materials, such as the self-polarization distribution, Curie temperature, dielectric constant and the switching behaviors, are investigated via the system dynamics based on the Landau-Devonshire functional. Dislocation generation in the film is found to reduce the overall self-polarization and the Curie temperature. The spatial variations are both very strong, particularly in the immediate neighborhood of the dislocation cores. In agreement with previous results based on a stationary model, a dead layer exists near the film/substrate interface, in which the average self-polarization is much reduced. Moreover, it is evident from our results that interface dislocations play an important role in suppressing the remnant polarization and the coercive field of the polarization.     

Bauschinger and size effects in thin-film plasticity due to defect-energy of geometrical necessary dislocations

The Bauschinger and size effects in the thinfilm plasticity theory arising from the defect-energy of geometrically necessary dislocations (GNDs) are analytically investigated in this paper. Firstly, this defect-energy is deduced based on the elastic interactions of coupling dislocations (or pile-ups) moving on the closed neighboring slip plane. This energy is a quadratic function of the GNDs density, and includes an elastic interaction coefficient and an energetic length scale L. By incorporating it into the work- conjugate strain gradient plasticity theory of Gurtin, an energetic stress associated with this defect energy is obtained, which just plays the role of back stress in the kinematic hardening model. Then this back-stress hardening model is used to investigate the Bauschinger and size effects in the tension problem of single crystal Al films with passivation layers. The tension stress in the film shows a reverse dependence on the film thickness h. By comparing it with discrete-dislocation simulation results, the length scale L is determined, which is just several slip plane spacing, and accords well with our physical interpretation for the defect- energy. The Bauschinger effect after unloading is analyzed by combining this back-stress hardening model with a friction model. The effects of film thickness and pre-strain on the reversed plastic strain after unloading are quantified and qualitatively compared with experiment results.     

Harmonic model of graphene based on a tight binding interatomic potential

Like in many other materials, the presence of topological defects in graphene has been demonstrated to modify its behavior, thus enhancing features aimed at several technological applications, more specifically, its electronic and transport properties. In particular, pristine defect-free graphene has been shown to be of limited use for semiconductor-based electronics, whereas the presence of individual or cluster defect rings along grain boundaries hinders electron transport and introduce a transport gap, unveiling the possibility of novel electronic device applications based on the structural engineering of graphene-based materials. In this work, we present an atomic bondwise force-constant model from the tight binding potential by Xu et al. (1992), that accounts for the electron-mechanical coupling effects in graphene. First we verify that this computational scheme is capable of accurately predicting the defect energies and core structures of dislocation dipoles based on the theory of discrete dislocations of Ariza and Ortiz (2005). In order to demonstrate our ability to characterize the effect of patterned distributions of structural defects on the electronic structure of graphene, we present the electronic band structures and density of states curves of several defective graphene sheets.     

Bifurcation of multi-freedom gear system with spalling defect

This study focuses on the bifurcation characteristics of the four degree-of-freedom gear system with local spalling defect to explore the spalling nonlinear dynamic mechanism. The dynamic model of the gear system with spalling defect, time-variant mesh stiffness, and nonlinear clearance is established to investigate the effect of spalling defect on mesh stiffness and dynamic bifurcation. The primary resonance and internal resonance responses of the spalling model are analyzed by the averaging method, and the bifurcation characteristics with the evolvement of spall and internal excitation are studied by employing the singularity theory for the two-state variable system, which reveal the different bifurcation characteristics caused by the spalling defect. The results obtained herein can provide a theoretical basis to spalling fault diagnosis of gearbox.     

Effect of defect energy on strain-gradient predictions of confined single-crystal plasticity

Gurtin recently proposed a strain-gradient theory for crystal plasticity in which the gradient effect originates from a defect energy that characterizes energy storage due to the presence of a net Burgers vector. Here we consider a number of different possibilities for this energy: specifically, working within a simple two-dimensional framework, we compare predictions of the theory with results of discrete-dislocation simulations of stress relaxation in thin films. Our objective is to investigate which specific defect energies are capable of capturing the size-dependent response of such systems for different crystal orientations.     

Geometrically necessary dislocations in viscoplastic single crystals and bicrystals undergoing small deformations

In this study we develop a gradient theory of small-deformation single-crystal plasticity that accounts for geometrically necessary dislocations (GNDs). The resulting framework is used to discuss grain boundaries. The grains are allowed to slip along the interface, but growth phenomenona and phase transitions are neglected. The bulk theory is based on the introduction of a microforce balance for each slip system and includes a defect energy depending on a suitable measure of GNDs. The microforce balances are shown to be equivalent to nonlocal yield conditions for the individual slip systems, yield conditions that feature backstresses resulting from energy stored in dislocations. When applied to a grain boundary the theory leads to concomitant yield conditions: relative slip of the grains is activated when the shear stress reaches a suitable threshold; plastic slip in bulk at the grain boundary is activated only when the local density of GNDs reaches an assigned threshold. Consequently, in the initial stages of plastic deformation the grain boundary acts as a barrier to plastic slip, while in later stages the interface acts as a source or sink for dislocations. We obtain an exact solution for a simple problem in plane strain involving a semi-infinite compressed specimen that abuts a rigid material. We view this problem as an approximation to a situation involving a grain boundary between a grain with slip systems aligned for easy flow and a grain whose slip system alignment severely inhibits flow. The solution exhibits large slip gradients within a thin layer at the grain boundary.     

Discrete dislocation dynamics simulation of cutting of γ′ precipitate and interfacial dislocation network in Ni-based superalloys

We proposed a back force model for simulating dislocations cutting into a γ′ precipitate, from the physical viewpoint of work for making or recovering an antiphase boundary (APB). The first dislocation, or a leading partial of a superdislocation, is acted upon by a back force whose magnitude is equal to the APB energy. The second dislocation, or a trailing partial of a superdislocation, is attracted by the APB with a force of the same magnitude. The model is encoded in a 3D discrete dislocation dynamics (DDD) code and demonstrates that a superdislocation nucleates after two dislocations pile up at the interface and that the width of dislocations is naturally balanced by the APB energy and repulsion of dislocations. The APB energy adopted here is calculated by ab initio analysis on the basis of the density functional theory (DFT). Then we applied our DDD simulations to more complicated cases, namely, dislocations near the edges of a cuboidal precipitate and those at the γ/γ′ interface covered by an interfacial dislocation network. The former simulation shows that dislocations penetrate into a γ′ precipitate as a superdislocation from the edge of the cube, when running around the cube to form Orowan loops. The latter reveals that dislocations become wavy at the interface due to the stress field of the dislocation network, then cut into the γ′ precipitate through the interspace of the network. Our model proposed here can be applied to study the dependence of the cutting resistance on the spacing of dislocations in the interfacial dislocation network.     

Continuum dynamics of the formation,migration and dissociation of self-locked dislocation structures on parallel slip planes

In continuum models of dislocations, proper formulations of short-range elastic interactions of dislocations are crucial for capturing various types of dislocation patterns formed in crystalline materials. In this article, the continuum dynamics of straight dislocations distributed on two parallel slip planes is modelled through upscaling the underlying discrete dislocation dynamics. Two continuum velocity field quantities are introduced to facilitate the discrete-to-continuum transition. The first one is the local migration velocity of dislocation ensembles which is found fully independent of the short-range dislocation correlations. The second one is the decoupling velocity of dislocation pairs controlled by a threshold stress value, which is proposed to be the effective flow stress for single slip systems. Compared to the almost ubiquitously adopted Taylor relationship, the derived flow stress formula exhibits two features that are more consistent with the underlying discrete dislocation dynamics: (i) the flow stress increases with the in-plane component of the dislocation density only up to a certain value, hence the derived formula admits a minimum inter-dislocation distance within slip planes; (ii) the flow stress smoothly transits to zero when all dislocations become geometrically necessary dislocations. A regime under which inhomogeneities in dislocation density grow is identified, and is further validated through comparison with discrete dislocation dynamical simulation results. Based on the findings in this article and in our previous works, a general strategy for incorporating short-range dislocation correlations into continuum models of dislocations is proposed.     

一种基于深度学习的超声导波缺陷重构方法

超声导波检测因其传播效率高、耗能少等优势成为了无损检测领域的重要研究方向.目前已有的利用超声导波进行结构缺陷探测和定量化重构的方法主要由相关的导波散射理论推导得出.然而,由于导波散射问题本身的高复杂性,使得在推导上述理论方法时引入一些近似假设,降低了重构结果的质量.另外,有些方法通过优化迭代的方式提高重构精度,又会增加...     

Polychromatic microdiffraction analysis of defect self-organization in shock deformed single crystals

A spatially resolved X-ray diffraction method – with a submicron 3D resolution together with SEM and OIM analysis are applied to understand the arrangements of voids, geometrically necessary dislocations and strain gradient distributions in samples of Al (1 2 3) and Cu (0 0 1) single crystals shocked to incipient spallation fracture. We describe how geometrically necessary dislocations and the effective strain gradient alter white beam Laue patterns of the shocked materials. Several distinct structural zones are observed at different depths under the impact surface. The density of geometrically necessary dislocations (GNDs) is extremely high near the impact and back surface of the shock recovered crystals. The spall region is characterized by a large density of mesoscale voids and GNDs. The spall region is separated from the impact and back surfaces by compressed regions with high total dislocation density but lower GNDs density. Self-organization of shear bands is observed in the shock recovered Cu single crystal.     

Couple stresses in crystalline solids: origins from plastic slip gradients, dislocation core distortions, and three-body interatomic potentials

In the presence of plastic slip gradients, compatibility requires gradients in elastic rotation and stretch tensors. In a crystal lattice the gradient in elastic rotation can be related to bond angle changes at cores of so-called geometrically necessary dislocations. The corresponding continuum strain energy density can be obtained from an interatomic potential that includes two- and three-body terms. The three-body terms induce restoring moments that lead to a couple stress tensor in the continuum limit. The resulting stress and couple stress jointly satisfy a balance law. Boundary conditions are obtained upon stress, couple stress, strain and strain gradient tensors. This higher-order continuum theory was formulated by Toupin (Arch. Ration. Mech. Anal. 11 (1962) 385). Toupin's theory has been extended in this work to incorporate constitutive relations for the stress and couple stress under multiplicative elastoplasticity. The higher-order continuum theory is exploited to solve a boundary value problem of relevance to single crystal and polycrystalline nano-devices. It is demonstrated that certain slip-dominated deformation mechanisms increase the compliance of nanostructures in bending-dominated situations. The significance of these ideas in the context of continuum plasticity models is also dwelt upon.     

Non-periodic finite-element formulation of orbital-free density functional theory

We propose an approach to perform orbital-free density functional theory calculations in a non-periodic setting using the finite-element method. We consider this a step towards constructing a seamless multi-scale approach for studying defects like vacancies, dislocations and cracks that require quantum mechanical resolution at the core and are sensitive to long range continuum stresses. In this paper, we describe a local real-space variational formulation for orbital-free density functional theory, including the electrostatic terms and prove existence results. We prove the convergence of the finite-element approximation including numerical quadratures for our variational formulation. Finally, we demonstrate our method using examples.     

Singularity-free dislocation dynamics with strain gradient elasticity

The singular nature of the elastic fields produced by dislocations presents conceptual challenges and computational difficulties in the implementation of discrete dislocation-based models of plasticity. In the context of classical elasticity, attempts to regularize the elastic fields of discrete dislocations encounter intrinsic difficulties. On the other hand, in gradient elasticity, the issue of singularity can be removed at the outset and smooth elastic fields of dislocations are available. In this work we consider theoretical and numerical aspects of the non-singular theory of discrete dislocation loops in gradient elasticity of Helmholtz type, with interest in its applications to three dimensional dislocation dynamics (DD) simulations. The gradient solution is developed and compared to its singular and non-singular counterparts in classical elasticity using the unified framework of eigenstrain theory. The fundamental equations of curved dislocation theory are given as non-singular line integrals suitable for numerical implementation using fast one-dimensional quadrature. These include expressions for the interaction energy between two dislocation loops and the line integral form of the generalized solid angle associated with dislocations having a spread core. The single characteristic length scale of Helmholtz elasticity is determined from independent molecular statics (MS) calculations. The gradient solution is implemented numerically within our variational formulation of DD, with several examples illustrating the viability of the non-singular solution. The displacement field around a dislocation loop is shown to be smooth, and the loop self-energy non-divergent, as expected from atomic configurations of crystalline materials. The loop nucleation energy barrier and its dependence on the applied shear stress are computed and shown to be in good agreement with atomistic calculations. DD simulations of Lomer–Cottrell junctions in Al show that the strength of the junction and its configuration are easily obtained, without ad-hoc regularization of the singular fields. Numerical convergence studies related to the implementation of the non-singular theory in DD are presented.     

关联参照模型和位错发射过程的分子动力学模拟

提出关联参照模型和随位错位置变化的柔性位移边界条件．提供了一个在固定位移边界条件下位错穿越边界的方法．应用三维分子动力学方法研究了体心立方（ＢＣＣ）金属晶体钼裂尖发射位错的力学行为．