FCC金属塑性屈服的尺度效应和应变率响应

对纳米尺度单晶铜的剪切变形进行了分子动力学（MD）模拟．模拟结果表明,单晶铜的剪切屈服应力随模型几何尺度的增大而降低,而随着应变率的增大而升高．基于位错形核理论,建立了一个修正的指数法则来描述面心立方（FCC）金属的尺度效应,该法则与较大尺度范围内（从纳米到毫米以上）的数值模拟结果以及实验数据都符合得比较好．另外,MD模拟中发现单晶铜存在一个临界应变率,当施加的应变率小于该值,剪切屈服应力几乎不随应变率变化而变化;当大于该值,剪切屈服应力会随着应变率的增加迅速升高．最后根据模拟的结果建立了单晶铜和单晶镍塑性屈服强度的应变率响应模型．     

A mesoscale investigation of strain rate effect on dynamic deformation of single-crystal copper

A combined finite element (FE) simulation and discrete dislocation dynamics (DD) approach has been developed in this paper to investigate the dynamic deformation of single-crystal copper at mesoscale. The DD code yields the plastic strain based on the slip of dislocations and serves as a substitute for the 3D constitutive form used in the usual FE computation, which is implemented into ABAQUS/Standard with a user-defined material subroutine. On the other hand, the FE code computes the displacement and stress field during the dynamic deformation. The loading rate effects on the yield stress and the deformation patterning of single-crystal copper are investigated. With the increasing of strain rate, the yield stress of single-crystal copper increases rapidly. A critical strain rate exists in each single-crystal copper block for the given size and dislocation sources, below which the yield stress is relatively insensitive to the strain rate. The dislocation patterning changes from non-uniform to uniform under high-strain-rate. The shear stresses in the bands are higher than that in the neighboring regions, which are formed shear bands in the crystal. The band width increases with the strain rate, which often take places where the damage occurs.     

基于分子动力学与耗散粒子动力学串行耦合的面心立方金属粗粒化模型

通过全原子分子动力学(MD)与等温耗散粒子动力学(DPD)的串行耦合,提出了面心立方金属粗粒化模型的建立方法。该方法将一定数量的原子粗粒化为单个介观 DPD 粒子,假设 DPD 粒子间作用势的表达式为Sutton-Chen势函数形式,利用遗传算法,以 MD和DPD计算的单晶金属常温(298 K)等温线相一致为目标,确定了DPD粒子间作用势函数的参数。对单晶铜纳米棒的轴向拉伸开展 MD 和 DPD 对比模拟,发现在纳米棒弹性响应阶段,两者计算结果吻合较好,而屈服应力和屈服应变存在一定差距。建议在优化 DPD势函数参数时,引入更多的材料力学响应信息,进一步提高介观DPD模型的准确性。     

Extending the contact regimes to single-crystal indentations

This article provides a fresh look into the concept of the contact regimes in mechanistic analyses of indentation experiments performed in single crystals. In this context, spherical microindentation experiments in fcc metals are examined through detailed continuum crystal plasticity finite element simulations in order to provide meaning to the onset of fully-plastic and elasto-plastic contact regimes, which are well-known to rule the behavior of polycrystals exhibiting isotropic uniaxial stress–strain curves. Attention is then given to evaluate the applicability of Tabor?s hardness relation in ruling fully-plastic single-crystal spherical indentations as well as the extraction of the uniaxial plastic flow properties from a series of microindentation tests performed at different penetrations. A discussion is finally provided on the applicability of self-similarity assumptions to the analysis of single-crystal fully-plastic indentations.     

Modeling anisotropic strain hardening and deformation textures in low stacking fault energy fcc metals

The main issues and challenges involved in modeling anisotropic strain hardening and deformation textures in the low stacking fault energy (SFE) fcc metals (e.g. brass) are reviewed and summarized in this paper. The objective of these modeling efforts is to capture quantitatively the major differences between the low SFE fcc metals and the medium (and high) SFE fcc metals (e.g. copper) in the stress–strain response and the deformation textures. While none of the existing models have demonstrated success in capturing the anisotropy in the stress–strain response of the low SFE fcc metals, their apparent success in predicting the right trend in the evolution of deformation texture is also questionable. There is ample experimental evidence indicating that the physical mechanism of the transition from the copper texture to the brass texture is represented wrongly in these models. These experimental observations demonstrate clearly the need for a new approach in modeling the deformation behavior of low SFE fcc metals. This paper reports new approaches for developing crystal plasticity models for the low SFE fcc metals that are consistent with the reported experimental observations in this class of metals. The successes and failures of these models in capturing both the anisotropic strain hardening and the deformation textures in brass are discussed in detail.     

Mechanics of very fine-grained nanocrystalline materials with contributions from grain interior, GB zone, and grain-boundary sliding

In this paper, we formulated an atomically-equivalent continuum model to study the viscoplastic behavior of nanocrystalline materials with special reference to the low end of grain size that is typically examined by molecular dynamic (MD) simulations. Based on the morphology disclosed in MD simulations, a two-phase composite model is construed, in which three distinct inelastic deformation mechanisms disclosed from MD simulations are incorporated to build a general micromechanics-based homogenization scheme. These three mechanisms include the dislocation-related plastic flow inside the grain interior, the uncorrelated atomic motions inside the grain-boundary region (the GB zone), and the grain-boundary sliding at the interface between the grain and GB zone. The viscoplastic behavior of the grain interior is modeled by a grain-size dependent unified constitutive equation whereas the GB zone is modeled by a size-independent unified law. The GB sliding at the interface is represented by the Newtonian flow. The development of the rate-dependent, work-hardening homogenization scheme is based on a unified approach starting from elasticity to viscoelasticity through the correspondence principle, and then from viscoelasticity to viscoplasticity through replacement of the Maxwell viscosity of the constituent phases by their respective secant viscosity. The developed theory is then applied to examine the grain size- and strain rate-dependent behavior of nanocrystalline Cu over a wide range of grain size. Within the grain-size range from 5.21 to 3.28 nm, and the strain rate range from 2.5 × 10⁸ to 1.0 × 10⁹/s, the calculated results show significant grain-size softening as well as strain-rate hardening that are in quantitative accord with MD simulations [Schiotz, J., Vegge, T., Di Tolla, F.D., Jacobsen, K.W., 1999. Atomic-scale simulations of the mechanical deformation of nanocrystalline metals. Phys. Rev. B 60, 11971–11983]. We have also applied the theory to investigate the flow stress, strain-rate sensitivity, and activation volume over the wider grain size range from 40 nm to as low as 2 nm under these high strain rate loading, and found that the flow stress initially displays a positive slope and then a negative one in the Hall–Petch plot, that the strain-rate sensitivity first increases and then decreases, and that the activation volume first decreases and then increases. This suggests that the maximum strain rate sensitivity and the lowest activation volume do not occur at the smallest grain size but, like the maximum yield strength (or hardness), they occur at a finite grain size. These calculated results also confirm the theoretical prediction of Rodriguez and Armstrong [Rodriguez, P., Armstrong, R.W., 2006. Strength and strain rate sensitivity for hcp and fcc nanopolycrystal metals. Bull. Mater. Sci. 29, 717–720] on the basis of grain boundary weakening and the report of Trelewicz and Schuh [Trelewicz, J.R., Schuh, C.A., 2007. The Hall–Petch breakdown in nanocrystalline metals: a crossover to glass-like deformation. Acta Mater. 55, 5948–5958] on the basis of hardness tests. In general the higher yield strength, higher strain rate sensitivity, and lower activation volume on the positive side of the Hall–Petch plot are associated with the improved yield strength of the grain interior, but the opposite trends displayed on the negative side of the plot are associated with the characteristics of the GB zone which is close to the amorphous state.     

Computational nanoscale plasticity simulations using embedded atom potentials

In determining structure–property relations for plasticity at different size scales, it is desired to bridge concepts from the continuum to the atom. This raises many questions related to volume averaging, appropriate length scales of focus for an analysis, and postulates in continuum mechanics. In a preliminary effort to evaluate bridging size scales and continuum concepts with descritized phenomena, simple shear molecular dynamics simulations using the Embedded Atom Method (EAM) potentials were performed on single crystals. In order to help evaluate the continuum quantities related to the kinematic and thermodynamic force variables, finite element simulations (with different material models) and macroscale experiments were also performed. In this scoping study, various parametric effects on the stress state and kinematics have been quantified. The parameters included the following: crystal orientation (single slip, double slip, quadruple slip, octal slip), temperature (300 and 500 K), applied strain rate (10⁶–10¹² s⁻¹), specimen size (10 atoms to 2 μm), specimen aspect ratio size (1:8–8:1), deformation path (compression, tension, simple shear, and torsion), and material (nickel, aluminum, and copper). Although many conclusions can be drawn from this work, which has provided fodder for more studies, several major conclusions can be drawn.

• The yield stress is a function of a size scale parameter (volume-per-surface area) that was determined from atomistic simulations coupled with experiments. As the size decreases, the yield stress increases.

• Although the thermodynamic force (stress) varies at different size scales, the kinematics of deformation appears to be very similar based on atomistic simulations, finite element simulations, and physical experiments.

Atomistic simulations, that inherently include extreme strain rates and size scales, give results that agree with the phenomenological attributes of plasticity observed in macroscale experiments. These include strain rate dependence of the flow stress into a rate independent regime; approximate Schmid type behavior; size scale dependence on the flow stress, and kinematic behavior of large deformation plasticity.     

Yield stress strengthening in ultrafine-grained metals: A two-dimensional simulation of dislocation dynamics

The effect of grain size on the tensile plastic deformation of ultrafine-grained copper polycrystals is investigated using a two-dimensional simulation of dislocation dynamics. Emphasis is put on the elementary mechanisms governing the yield stress in multislip conditions. Whatever the grain size, the yield stress is found to follow a Hall-Petch law. However, the elementary mechanism controlling slip transmission through the grain boundaries at yield is observed to change with the grain size. For the larger grain sizes, the stress concentrations due to dislocations piled-up at grain boundaries are responsible for the activation of plastic activity in the poorly stressed grains. For the smaller grain sizes, the pile-ups contain less dislocations and are less numerous, but the strain incompatibilities between grains become significant. They induce high internal stresses and favor multislip conditions in all grains. Based on these results, simple interpretations are proposed for the strengthening of the yield stress in ultrafine grained metals.     

应用CBR确定面心立方金属的表面弹性参量

首先从能量变分出发基于同时考虑应变梯度效应和表面效应的跨尺度力学理论, 推导出表面能和表面弹性本构等基本关系, 然后基于简单的准连续Cauchy-Born法则(CBR)建立一种确定表面能密度以及表面弹性参量的方法.进一步以面心立方(face-centre-cubic,FCC)金属为例, 系统地获得了常用FCC金属表面弹性参量的数值, 结果与他人应用分子动力学计算得到的结果相吻合.     

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.     

微纳米晶金属的应变率敏感性及应变硬化行为分析

基于亚微米、纳米晶粒组织塑性变形过程中多种变形机制(位错机制、扩散机制及晶界滑动机制)共存,建立了理论模型,用于定量研究亚微米、纳米晶粒组织的塑性变形行为.以铜为模型材料,计算分析了晶粒尺度、应变率以及温度对亚微米、纳米晶粒组织塑性变形行为的影响.结果表明:相比粗晶铜,亚微米晶铜表现出明显的应变率敏感性,并且应变率敏感系数随晶粒尺度及变形速率的减小而增大;同时,增大变形速率或降低变形温度都能提高材料的应变硬化能力,延缓颈缩发生,进而提高材料的延性.计算分析结果与实验报道吻合.     

A coupled temperature and strain rate dependent yield function for dynamic deformations of bcc metals

A coupled temperature and strain rate microstructure physically based yield function is proposed in this work. It is incorporated along with the Clausius–Duhem inequality and an appropriate free energy definition in a general thermodynamic framework for deriving a three-dimensional kinematical model for thermo-viscoplastic deformations of body centered cubic (bcc) metals. The evolution equations are expressed in terms of the material time derivatives of the elastic strain, accumulated plastic strain (isotropic hardening), and the back stress conjugate tensor (kinematic hardening). The viscoplastic multipliers are obtained using both the Consistency and Perzyna viscoplasticity models. The athermal yield function is employed instead of the static yield function in the case of the Perzyna viscoplasticity model. It is found that the static strain rate value, at which the material shows rate-independent behavior, varies with the material deformation temperature. Computational aspects of the proposed model are addressed through the finite element implementation with an implicit stress integration algorithm. Finite element simulations are performed by implementing the proposed viscoplasticity constitutive models in the commercial finite element program ABAQUS/Explicit [ABAQUS, 2003. User Manual, Version 6.3. Habbitt, Karlsson and Sorensen Inc., Providence, RI] via the user material subroutine coded as VUMAT. Numerical implementation for a simple compression problem meshed with one element is used to validate the proposed model implementation with applications to tantalum, niobium, and vanadium at low and high strain rates and temperatures. The analysis of a tensile shear banding is also investigated to show the effectiveness and the performance of the proposed framework in describing the strain localizations at high velocity impact. Results show mesh independency as a result of the viscoplastic regularization used in the proposed formulation.     

Atomistic measure of the strength of MgO nanorods

Molecular dynamics (MD) simulations were employed to study material response of MgO nanorod subjected to uniaxial tension loading. The simulations show in detail the atomic-scale mechanism of the deformation and failure process during tension. The effects of strain rate, system size and environment temperature on the strength of MgO nanorods are observed. It is found that the materials appear more ductile at lower strain rate, and the tensile strength of the nanorod decreases as the diameter of system cross-section decreases and as temperature increases.     

预应变对中子辐照高纯铝拉伸性能的影响

金属材料的中子辐照硬化和脆化一直都是核能安全领域十分关注的重要问题之一. 为了进一步认识预应变对中子辐照金属材料塑性形变和最终断裂特性的影响规律, 及其微观机理, 本文研究了10%拉伸预应变高纯铝的拉伸应力-应变曲线、失稳应力和失稳应变等随辐照剂量的变化规律. 结果表明, 辐照剂量越高, 预应变高纯铝内部孔洞的尺寸和数密度越高, 导致屈服强度和极限拉伸强度越高, 均匀延伸率和失稳应变越小, 表现出典型的辐照硬化和脆化效应, 但失稳应力与辐照剂量几乎无关. 相同辐照剂量条件下, 预应变引入的高密度位错能够显著降低辐照孔洞的尺寸和数密度, 加之辐照退火效应的综合影响, 导致预应变能够降低高纯铝屈服强度的增长率和失稳应变的下降率, 从而表现出一定的抑制辐照硬化和脆化的能力, 预应变还能够提高高纯铝的失稳应力, 但整体而言预应变并不能提高高纯铝的延性. 最后, 基于J-C本构模型的中子辐照退火态金属材料的脆化模型能够直接应用于预应变金属材料, 且模型预测结果与实验结果吻合较好.      

单晶铜中的类层错四面体稳定性

层错四面体作为受核辐照作用金属材料中一类常见的三维缺陷,会极大的改变材料塑性变形行为。本文借助分子静力学和分子动力学方法,针对不同构型、不同尺寸的类层错四面体,考察了不同形状空位团簇演化为类层错四面体的位错反应机理和形成能变化趋势,研究了类层错四面体附近空位形成能分布特征和最小空位形成能随类层错四面体尺寸增大的变化规律,分析了含不同构型、不同尺寸的类层错四面体铜单晶体的微观变形机理和单晶体屈服应力随类层错四面体尺寸增大的变化规律。研究发现：类层错四面体通过Silcox-Hirsch机制形成,且经历了空位团簇坍塌、Frank位错环分解和Shockley位错交汇形成层错四面体棱边三个过程;类层错四面体附近最小空位形成能随着类层错四面体尺寸变化而变化,且变化趋势与类层错四面体构型在稳态、亚稳态和非稳态之间过渡相关,稳态无尖端类层错四面体的最小空位形成能变化趋势表现出明显的尺寸效应;剪切会导致含类层错四面体铜单晶体产生两类层错四面体位错开动模式,即：斜面Shockley偏位错滑移和层错四面体底面压杆位错分解,且含类层错四面体的单晶体屈服应力基本上随着类层错四面体尺寸增大而逐渐减小。     

单晶铜中的类层错四面体稳定性

层错四面体作为受核辐照作用金属材料中一类常见的三维缺陷,会极大的改变材料塑性变形行为。本文借助分子静力学和分子动力学方法,针对不同构型、不同尺寸的类层错四面体,考察了不同形状空位团簇演化为类层错四面体的位错反应机理和形成能变化趋势,研究了类层错四面体附近空位形成能分布特征和最小空位形成能随类层错四面体尺寸增大的变化规律,分析了含不同构型、不同尺寸的类层错四面体铜单晶体的微观变形机理和单晶体屈服应力随类层错四面体尺寸增大的变化规律。研究发现：类层错四面体通过Silcox-Hirsch机制形成,且经历了空位团簇坍塌、Frank位错环分解和Shockley位错交汇形成层错四面体棱边三个过程;类层错四面体附近最小空位形成能随着类层错四面体尺寸变化而变化,且变化趋势与类层错四面体构型在稳态、亚稳态和非稳态之间过渡相关,稳态无尖端类层错四面体的最小空位形成能变化趋势表现出明显的尺寸效应;剪切会导致含类层错四面体铜单晶体产生两类层错四面体位错开动模式,即：斜面Shockley偏位错滑移和层错四面体底面压杆位错分解,且含类层错四面体的单晶体屈服应力基本上随着类层错四面体尺寸增大而逐渐减小。     

SIZE EFFECTS OF ELASTIC MODULUS OF FCC METALS BASED ON THE CAUCHY-BORN RULE AND NANOPLATE MODELS

In the present research, a simple quasi-continuum model, the Cauchy-Born rule model, is used to investigate the size effects of elastic modulus for fcc metals. By considering a nanoplate model and calculating the strain energy for the nano-sized plate under tension and bending, the relationship between the elastic modulus and the plate thickness is found. Size effects of the elastic modulus are displayed by the relative differences of the elastic modulus between the nano-sized plate sample and the bulk sample. By comparing the present results with those of others, the effectiveness of the Cauchy-Born rule model in studying the size effects of material properties are shown.     

Mechanical response and modeling of fully compacted nanocrystalline iron and copper

A comprehensive study on the response of nanocrystalline iron and copper to quasi-static and dynamic loading is reported. Bulk solid nanocrystalline iron and copper specimens used in static and dynamic loading experiments were made by compaction and hot sintering of the nanocrystalline powders. The powders, with grain size 16–96 nm, were obtained by using high energy ball milling. The stress/strain response of dense nanocrystalline iron is found to be grain size and strain rate dependent. The KHL model is modified by incorporating Hall–Petch relation (i.e. yield stress dependence on grain size) and is used to represent the behavior of fully compacted nanocrystalline material. A good correlation with the experimental results is demonstrated.     

Incorporation of yield surface distortion in finite deformation constitutive modeling of rigid-plastic hardening materials based on the Hencky logarithmic strain

In this paper a constitutive model for rigid-plastic hardening materials based on the Hencky logarithmic strain tensor and its corotational rates is introduced. The distortional hardening is incorporated in the model using a distortional yield function. The flow rule of this model relates the corotational rate of the logarithmic strain to the difference of the Cauchy stress and the back stress tensors employing deformation-induced anisotropy tensor. Based on the Armstrong–Fredrick evolution equation the kinematic hardening constitutive equation of the proposed model expresses the corotational rate of the back stress tensor in terms of the same corotational rate of the logarithmic strain. Using logarithmic, Green–Naghdi and Jaumann corotational rates in the proposed constitutive model, the Cauchy and back stress tensors as well as subsequent yield surfaces are determined for rigid-plastic kinematic, isotropic and distortional hardening materials in the simple shear deformation. The ability of the model to properly represent the sign and magnitude of the normal stress in the simple shear deformation as well as the flattening of yield surface at the loading point and its orientation towards the loading direction are investigated. It is shown that among the different cases of using corotational rates and plastic deformation parameters in the constitutive equations, the results of the model based on the logarithmic rate and accumulated logarithmic strain are in good agreement with anticipated response of the simple shear deformation.