Multiscale modeling of crack initiation and propagation at the nanoscale

Fracture occurs on multiple interacting length scales; atoms separate on the atomic scale while plasticity develops on the microscale. A dynamic multiscale approach (CADD: coupled atomistics and discrete dislocations) is employed to investigate an edge-cracked specimen of single-crystal nickel, Ni, (brittle failure) and aluminum, Al, (ductile failure) subjected to mode-I loading. The dynamic model couples continuum finite elements to a fully atomistic region, with key advantages such as the ability to accommodate discrete dislocations in the continuum region and an algorithm for automatically detecting dislocations as they move from the atomistic region to the continuum region and then correctly “converting” the atomistic dislocations into discrete dislocations, or vice-versa. An ad hoc computational technique is also applied to dissipate localized waves formed during crack advance in the atomistic zone, whereby an embedded damping zone at the atomistic/continuum interface effectively eliminates the spurious reflection of high-frequency phonons, while allowing low-frequency phonons to pass into the continuum region.The simulations accurately capture the essential physics of the crack propagation in a Ni specimen at different temperatures, including the formation of nano-voids and the sudden acceleration of the crack tip to a velocity close to the material Rayleigh wave speed. The nanoscale brittle fracture happens through the crack growth in the form of nano-void nucleation, growth and coalescence ahead of the crack tip, and as such resembles fracture at the microscale. When the crack tip behaves in a ductile manner, the crack does not advance rapidly after the pre-opening process but is blunted by dislocation generation from its tip. The effect of temperature on crack speed is found to be perceptible in both ductile and brittle specimens.     

Atomistic/continuum simulation of interfacial fracture Part II: Atomistic/dislocation/continuum simulation

Coupled atomistic/dislocation/continuum simulation of interfacial fracture is performed in this paper. The model consists of a nanoscopic core made by atomistic assembly and a surrounding elastic continuum with discrete dislocations. Atomistic dislocations nucleate from the crack tip and move to the continuum layer where they glide according to the dislocation dynamics curve. An atoms/continuum averlapping belt is devised to facilitate the transition between the two scales. The continuum constraint on the atomic assembly is imposed through the mechanics atmosphere along the overlapping belt. Transmissions of mechanics parameters such as displacements, stresses, masses and momenta across the belt are realized. The present model allows us to explore interfacial fracture processes under different mode mixity. The effect of atomistic zigzag interface on the fracture process is revealed: it hinders dislocation emission from the crack tip, especially under high mode mixity. The project supported by the National Natural Science Foundation of China     

Molecular-dynamics simulation-based cohesive zone representation of intergranular fracture processes in aluminum

A traction-displacement relationship that may be embedded into a cohesive zone model for microscale problems of intergranular fracture is extracted from atomistic molecular-dynamics (MD) simulations. An MD model for crack propagation under steady-state conditions is developed to analyze intergranular fracture along a flat Σ99 [1 1 0] symmetric tilt grain boundary in aluminum. Under hydrostatic tensile load, the simulation reveals asymmetric crack propagation in the two opposite directions along the grain boundary. In one direction, the crack propagates in a brittle manner by cleavage with very little or no dislocation emission, and in the other direction, the propagation is ductile through the mechanism of deformation twinning. This behavior is consistent with the Rice criterion for cleavage vs. dislocation blunting transition at the crack tip. The preference for twinning to dislocation slip is in agreement with the predictions of the Tadmor and Hai criterion. A comparison with finite element calculations shows that while the stress field around the brittle crack tip follows the expected elastic solution for the given boundary conditions of the model, the stress field around the twinning crack tip has a strong plastic contribution. Through the definition of a Cohesive-Zone-Volume-Element—an atomistic analog to a continuum cohesive zone model element—the results from the MD simulation are recast to obtain an average continuum traction-displacement relationship to represent cohesive zone interaction along a characteristic length of the grain boundary interface for the cases of ductile and brittle decohesion.     

Atomistic simulation study on key factors dominating dislocation nucleation from a crack tip in two FCC materials: Cu and Al

Dislocation nucleations from crack tips in FCC copper and aluminum are studied using atomistic simulations. It is shown that the critical load for dislocation nucleation predicted by Rice’s model (Rice, 1992) based on the Peierls concept of dislocation can either be under- or over-estimated in reference to the simulation results. Such discrepancies have not been fully resolved by existing improved nucleation models, due to the complicated atomic environments at crack tips. Based on our simulation results, it is proposed that such discrepancies can be reconciled by the competition of two coupling processes at a crack tip: the tension-shear coupling, which facilitates the dislocation nucleation, and the nucleation-debonding coupling, which retards the dislocation nucleation. In addition, the two couplings are applied to explain the paradoxical observation: easy dislocation nucleation at a blunted crack tip. The present work provides a detailed picture to justify future improvements on Rice’s model for dislocation nucleation and to accurately predict intrinsic brittle to ductile transition for crystalline materials.     

Atomistic/continuum simulation of interfacial fracture part I: Atomistic simulation

The phenomenon of interfacial fracture, as manifested by atomistic cleavage, debonding and dislocation emission provides a challenge for combined atomistic-continuum analysis. As a precursor for fully coupled atomistic-continuum simulation^[1] of interfacial fracture, we focus here on the atomistic behavior within a nanoscopic core surrounding the crack tip. The inter-atomic potential under Embedded Atom Method is recapitulated to form an essential framework of atomistic simulation. The calculations are performed for a side-cracked disc configuration under a remoteK field loading. It is revealed that a critical loading rate defines the brittle-to-ductile transition of homogeneous materials. We further observe that the near tip mode mixity dictates the nanoscopic profile near an interfacial crack tip. A zigzag interface structure is simulated which plays a significant role in the dislocation emission from an interfacial crack tip, as will be explored in the second part of this investigation. The project supported by the National Natural Science Foundation of China     

Multiscale plasticity modeling: coupled atomistics and discrete dislocation mechanics

A computational method (CADD) is presented whereby a continuum region containing dislocation defects is coupled to a fully atomistic region. The model is related to previous hybrid models in which continuum finite elements are coupled to a fully atomistic region, with two key advantages: the ability to accomodate discrete dislocations in the continuum region and an algorithm for automatically detecting dislocations as they move from the atomistic region to the continuum region and then correctly “converting” the atomistic dislocations into discrete dislocations, or vice-versa. The resulting CADD model allows for the study of 2d problems involving large numbers of defects where the system size is too big for fully atomistic simulation, and improves upon existing discrete dislocation techniques by preserving accurate atomistic details of dislocation nucleation and other atomic scale phenomena. Applications to nanoindentation, atomic scale void growth under tensile stress, and fracture are used to validate and demonstrate the capabilities of the model.     

An atomistically validated continuum model for strain relaxation and misfit dislocation formation

In this paper, molecular dynamics (MD) calculations have been used to examine the physics behind continuum models of misfit dislocation formation and to assess the limitations and consequences of approximations made within these models. Without compromising the physics of misfit dislocations below a surface, our MD calculations consider arrays of dislocation dipoles constituting a mirror imaged “surface”. This allows use of periodic boundary conditions to create a direct correspondence between atomistic and continuum representations of dislocations, which would be difficult to achieve with free surfaces. Additionally, by using long-time averages of system properties, we have essentially reduced the errors of atomistic simulations of large systems to “zero”. This enables us to deterministically compare atomistic and continuum calculations. Our work results in a robust approach that uses atomistic simulation to accurately calculate dislocation core radius and energy without the continuum boundary conditions typically assumed in the past, and the novel insight that continuum misfit dislocation models can be inaccurate when incorrect definitions of dislocation spacing and Burgers vector in lattice-mismatched systems are used. We show that when these insights are properly incorporated into the continuum model, the resulting energy density expression of the lattice-mismatched systems is essentially indistinguishable from the MD results.     

Atomistic and continuum studies of stress and strain fields near a rapidly propagating crack in a harmonic lattice

Large-scale atomistic simulations of a mode I crack propagating in a harmonic lattice are presented. The objective of this work is to study the stress and strain fields near a rapidly propagating mode I crack. The asymptotic continuum mechanics solutions of the elastic fields are compared quantitatively with molecular-dynamics simulation results for different crack velocities. It is observed that both atomistic stress and atomistic strain can be successfully related to the corresponding continuum quantities. The study reveals that the atomistic simulation results agree well with the continuum theory predictions, which suggests that the continuum theory can be applied for nano-scale dynamic problems.     

Nanoscale rotational deformation effect on dislocation emission from an elliptically blunted crack tip in nanocrystalline materials

A grain size-dependent model is theoretically established to describe the effect of a special physical micromechanism of plastic flow on the dislocation emission from an elliptical blunt crack tip in nanocrystalline solids. The micromechanism represents the fast nanoscale rotational deformation (NRD) occurring through collective events of ideal nanoscale shear near crack tips, which as a stress source is approximately equivalent to a quadrupole of wedge disclinations. By the complex variable method, the grain size-dependent criterion for the dislocation emission from an elliptical blunt crack tip is derived. The influence of the grain size and the features of NRD on the critical stress intensity factors for dislocation emission is evaluated. The results indicate that NRD releases the high stresses near the crack tip region and thereby enhances the critical stress intensity factor for dislocation emission. The NRD has great influence on the most probable angle for dislocation emission. The critical stress intensity factor will increase with the increment of the grain size, which means the emission of the dislocation becomes more difficult for larger grain size due to the effect of NRD.     

纳米晶体铝在单轴拉伸下的位错堆积对微裂纹扩展的影响

摘要：针对纳米晶体材料,研究了单轴拉伸载荷作用下纳米晶体铝中的裂纹与裂纹尖端发射的位错所形成的滑移面之间的相互作用。通过分布位错法,将裂纹和滑移面等效为均匀分布的连续位错,获得了裂纹面上应力场。并引入裂纹尖端的无位错区,研究了裂纹尖端无位错区对微裂纹的萌生和主裂扩展之间的影响。结果表明,不考虑裂纹尖端无位错区时,裂纹长度较短,会先在晶界处形成微裂纹,主裂纹较长时,主裂纹会直接穿晶扩展。滑移面与裂纹尖端夹角较大时,会增加裂纹尖端发射的位错个数,从而抑制主裂纹的扩展。考虑裂纹尖端无位错区时,无位错区先于晶界处出现微裂纹,通过主裂纹与微裂纹之间位错的相互发射,导致裂纹与尖端处微裂纹汇合,有效加速了主裂纹的扩展。     

Shielding effect and emission condition of a screw dislocation near a blunt crack in elliptical inhomogeneity

The shielding effect and emission condition of a screw dislocation near a blunt crack in elastic elliptical inhomogeneity is dealt with. Utilizing the Muskhelishvili complex variable method, the explicit series form solutions of the complex potentials in the matrix and the inclusion regions are derived. The stress intensity factor and critical stress intensity factor for dislocation emission are also calculated. The influences of the orientation of the dislocation and morphology of the blunt crack as well as the material elastic dissimilarity upon the shielding effect and emission criterion are discussed in detail. As a result, numerical analysis and discussion show that the positive screw dislocation can reduce the stress intensity factor of the crack tip (shielding effect) only when it is located in the certain region. The shielding effect increases with the increase of the shear modulus of the matrix and the curvature radius of the blunt crack tip, but decreases with the increase of dislocation azimuth angle. The critical loads at infinity for dislocation emission increases with the increment of the emission angle and the curvature radius of the blunt crack tip, and the most probable angle for screw dislocation emission is zero. The present solutions contain previous results as the special cases.     

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．     

压电双材料界面钝裂纹附近螺型位错的屏蔽效应与发射条件

研究了压电双材料界面钝裂纹附近螺型位错的屏蔽效应与发射条件.应用保角变换技术,得到了复势函数与应力场的封闭形式解,讨论了位错方位、双材料电弹常数及裂纹钝化程度对位错屏蔽效应和发射条件的影响.结果表明,Burgers矢量为正的螺型位错可以降低界面钝裂纹尖端的应力强度因子(屏蔽效应),屏蔽效应随位错方位角及位错与裂纹尖端距...     

A STUDY OF CRACK CLOSURE IN ELECTRIC-FIELD-INDUCED FATIGUE IN FERROELECTRIC CERAMICS

Considering the influence of the domain switching near the tip of a crack and apply-ing the idea of multiscale singularity fields in piezoelectric fracture,we have obtained an empiricalcriterion for the crack closure.Based on the domain switching in the electric yield region,referringto Yang's results on the small scale yield model for the electrical fatigue crack,a model of thecrack closure during electric-field-induced fatigue is developed to analyze the crack growth.Interms of the model we have obtained the formula of the rate of the crack growth under cyclicelectric loading.Finally we compare the theoretical predictions with the results given by Cao andEvans experimentally.It should be pointed out that the model proposed is empirical and needsto be verified by more experimental results.     

Transient dislocation emission from a crack tip under dynamic mode III loading

Summary  Transient dislocation emission from a crack tip under dynamic mode III loading is analyzed. By taking into account the dynamic interaction between the crack and dislocation, the governing equation for the dislocation motion is derived under the quasi-steady assumption. The behavior of dislocation emission is explored in detail by solving this equation numerically. A critical initial speed can be determined, which must be exceeded by dislocations to escape from the crack tip. The dislocation emission process is found to be completed in such a short time period that the applied load may be approximately treated as constant during dislocation emission. Based on this fact, an asymptotic criterion for transient dislocation emission is developed, from which the critical initial speed can be evaluated. In the case that the dislocation is emitted from rest, we recover the quasi-static criterion of dislocation emission. Received 22 November 2000; accepted for publication 20 March 2001     

The effect of crack orientation on fracture behavior of tantalum by multiscale simulation

The quasicontinuum (QC) multiscale method is used to investigate anisotropic fracture behaviors of body-centered cubic (BCC) rare metal tantalum (Ta) loaded in Mode I and different fracture mechanisms are discussed from nanoscopic to continuum perspectives to have a deep understanding of brittle and ductile fracture. Initial crack deflection, brittle fracture by cleaving along low surface energy plane, ductile fracture as a result of dislocation emission and fracture accompanied by deformation twinning are all observed near crack tips of different crystal orientations. Particularly, some of these fracture mechanisms are found to be consistent with the latest experimental results. By examining different fracture behaviors, we find the surface energy and the available slip planes play a combined role in determining the fracture mechanisms near a crack tip. Both isotropic and anisotropic critical stress intensity factors are derived and compared for different crack orientations. A straightforward criterion that is proved to be applicable is used to distinguish brittle fracture from ductile fracture.     

A Peierls criterion for the onset of deformation twinning at a crack tip

A criterion for the onset of deformation twinning (DT) is derived within the Peierls framework for dislocation emission from a crack tip due to Rice (J. Mech. Phys. Solids 40(2) (1992) 239). The critical stress intensity factor (SIF) is obtained for nucleation of a two-layer microtwin, which is taken to be a precursor to DT. The nucleation of the microtwin is controlled by the unstable twinning energyγ_ut, a new material parameter identified in the analysis. γ_ut plays the same role for DT as γ_us, the unstable stacking energy introduced by Rice, plays for dislocation emission. The competition between dislocation emission and DT at the crack tip is quantified by the twinning tendencyT defined as the ratio of the critical SIFs for dislocation nucleation and microtwin formation. DT is predicted when T>1 and dislocation emission when T<1. For the case where the external loading is proportional to a single load parameter, T is proportional to . The predictions of the criterion are compared with atomistic simulations for aluminum of Hai and Tadmor (Acta Mater. 51 (2003) 117) for a number of different crack configurations and loading modes. The criterion is found to be qualitatively exact for all cases, predicting the correct deformation mode and activated slip system. Quantitatively, the accuracy of the predicted nucleation loads varies from 5% to 56%. The sources of error are known and may be reduced by appropriate extensions to the model.     

A multiscale method for dislocation nucleation and seamlessly passing scale boundaries

In the concurrent multiscale analysis, it is difficult to have truly seamless transition between the atomistic and continuum scale. This situation is even worse when defects pass through the boundary between different scales. For example, there is a lack of effective methods to handle the dislocation passing through scale boundaries which is important to investigate plasticity at the nanoscale. In this paper, the generalized particle (GP) method proposed by the first author is further developed so that a seamless transition and dislocation passing between different scales can be realized. Specifically, the linkage between different scales is through material neighbor-link cells (NLC) with scale duality. This indicates that material elements can be high-scale particles through a lumping process and can also be atoms via decomposition depending on the needs of the simulation. At the interface, the information transfer from bottom scale-up or from top scale-down is through the particles or atoms in the NLC. They are with the same material structure, all possess nonlocal constitutive behavior; thus, the smooth transition at the interface between different scales can be attained and validated to avoid non-physical responses. To save degrees of freedom, atoms are lumped together into a generalized particle in the domain in which the deformation gradient is near homogeneous. On the other hand, when defects such as dislocations in the atomistic domain are near the particle domain, the particles along dislocation propagation path and its surrounding region will be decomposed into atoms so dislocations can freely pass through the scale boundary and propagate inside the model just as it propagates in the deformed atomistic crystal structure. The method is verified first for seamless transition of variables at the scale boundary by a one-dimensional model and then verified for dislocation nucleation and propagation passing through scale boundaries in two cases, one is near the free surface and the other is inside of the copper nanowire. All the validations are through comparisons with fully atomistic analyses under same conditions. The comparison is satisfactory.