Non-equilibrium grain boundary structure and inelastic deformation using atomistic simulations

Grain boundary influence on material properties becomes increasingly significant as grain size is reduced to the nanoscale. Nanostructured materials produced by severe plastic deformation techniques often contain a higher percentage of high-angle grain boundaries in a non-equilibrium or energetically metastable state. Differences in the mechanical behavior and observed deformation mechanisms are common due to deviations in grain boundary structure. Fundamental interfacial attributes such as atomic mobility and energy are affected due to a higher non-equilibrium state, which in turn affects deformation response. In this research, atomistic simulations employing a biased Monte Carlo method are used to approximate representative non-equilibrium bicrystalline grain boundaries based on an embedded atom method potential, leveraging the concept of excess free volume. An advantage of this approach is that non-equilibrium boundaries can be instantiated without the need of simulating numerous defect/grain boundary interactions. Differences in grain boundary structure and deformation response are investigated as a function of non-equilibrium state using Molecular Dynamics. A detailed comparison between copper and aluminum bicrystals is provided with regard to boundary strength, observed deformation mechanisms, and stress-assisted free volume evolution during both tensile and shear simulations.     

Atomistic simulations of elastic deformation and dislocation nucleation during nanoindentation

Nanoindentation experiments have shown that microstructural inhomogeneities across the surface of gold thin films lead to position-dependent nanoindentation behavior [Phys. Rev. B (2002), to be submitted]. The rationale for such behavior was based on the availability of dislocation sources at the grain boundary for initiating plasticity. In order to verify or refute this theory, a computational approach has been pursued. Here, a simulation study of the initial stages of indentation using the embedded atom method (EAM) is presented. First, the principles of the EAM are given, and a comparison is made between atomistic simulations and continuum models for elastic deformation. Then, the mechanism of dislocation nucleation in single crystalline gold is analyzed, and the effects of elastic anisotropy are considered. Finally, a systematic study of the indentation response in the proximity of a high angle, high sigma (low symmetry) grain boundary is presented; indentation behavior is simulated for varying indenter positions relative to the boundary. The results indicate that high angle grain boundaries are a ready source of dislocations in indentation-induced deformation.     

Atomistic insights into dislocation-based mechanisms of void growth and coalescence

One of the low-temperature failure mechanisms in ductile metallic alloys is the growth of voids and their coalescence. In the present work we attempt to obtain atomistic insights into the mechanisms underpinning cavitation in a representative metal, namely Aluminum. Often the pre-existing voids in metallic alloys such as Al have complex shapes (e.g. corrosion pits) and the defromation/damage mechanisms exhibit a rich size-dependent behavior across various material length scales. We focus on these two issues in this paper through large-scale calculations on specimens of sizes ranging from 18 thousand to 1.08 million atoms. In addition to the elucidation of the dislocation propagation based void growth mechanism we highlight the observed length scale effect reflected in the effective stress-strain response, stress triaxiality and void fraction evolution. Furthermore, as expected, the conventionally used Gurson's model fails to capture the observed size-effects calling for a mechanistic modification that incorporates the mechanisms observed in our (and other researchers') simulation. Finally, in our multi-void simulations, we find that, the splitting of a big void into a distribution of small ones increases the load-carrying capacity of specimens. However, no obvious dependence of the void fraction evolution on void coalescence is observed.     

Orientation effects in nanoindentation of single crystal copper

Numerical simulations and experimental results of nanoindentation on single crystal copper in three crystallographic orientations [(1 0 0), (0 1 1) and (1 1 1)] using a spherical indenter (3.4 μm radius) were reported. The simulations were conducted using a commercial finite element code (ABAQUS) with a user-defined subroutine (VUMAT) that incorporates large deformation crystal plasticity constitutive model. This model can take full account of the crystallographic slip as well as the orientation effects during nanoindentation. Distributions of the out-of-plane displacements and shear stresses as well as shear strains were obtained for indentation depths of up to 310 nm. The experimental studies were conducted using an MTS Nano Indenter (XP) system from which the load–displacement relationships were obtained while the surface topography as well as the surface profile along a line scan of indents were obtained using a Digital Instruments (Dimension 3100) atomic force microscope (AFM). The top views of the indent pile-up patterns under the spherical indenter show two-fold, three-fold, and four-fold symmetries for the (0 1 1), (1 1 1), and (1 0 0) orientations, respectively. Attempt was made to relate the anisotropic nature of the surface topographies around the indents in different crystallographic orientations of the single crystal copper specimens with the active slip systems and local texture variations. A reasonably good agreement had been obtained on several aspects of nanoindentation between the experimental and numerical results reported in this investigation as well as similar results reported in the literature. Thus, material properties of single crystal copper can be determined based on an appropriate numerical modeling of the nanoindentation on three crystallographic orientations.     

A critical review of microscale mechanical testing methods used in the design of microelectromechanical systems

Microelectromechanical systems (MEMS) technologies are evolving at a rapid rate with increasing activity in the design, fabrication, and commercialization of a wide variety of microscale systems and devices. The importance of accurate mechanical property measurement for successful design was realized early on in the development of this field. Consequently, there exist many different techniques to measure quantities such as the Young's modulus (E), yield strength (σ _Y ), fracture strength (σ _F ), residual stress (σ _F ), and residual stress gradient (∇σ _R ) of microscale structures and materials. We review and critically compare several of the important techniques including the microtension test, axisymmetric plate bend test, microbeam bend test, M-test, wafer curvature measurements, dynamic (resonant) tests, fabrication of passive strain sensors, and Raman spectroscopy. We discuss the characteristics of typical test structures, and the common sources of structure-related errors in measurement. A rational approach for the selection of test techniques for the design of microsystems is suggested.     

Numerical simulation of the ground effect using the boundary element method

As is well known, the lift of a wing passing over the ground becomes larger than that of a wing in a finite air field because of the ground effect. Owing to its special aerodynamic characteristics and applications, the problem of the ground effect has become increasingly common. In this paper some investigations were conducted to calculate the unsteady aerodynamic forces for long and short ground plates by means of boundary element techniques. In order to calculate the pressure variation on a long ground plate, the steady boundary element method was used. However, when using a short ground plate, the boundary element method was modified to treat the unsteady aerodynamic phenomena. Experimental studies were also made for both ground plates to confirm the validity of the numerical results. At low angles of attack the qualitative behaviour of the unsteady aerodynamic pressure on both ground plates was well predicted by the boundary element methods and qualitative agreement is found between the calculated and measured results. © 1997 John Wiley & Sons, Ltd.     

Pair vs many-body potentials: Influence on elastic and plastic behavior in nanoindentation of fcc metals

Molecular-dynamics simulation can give atomistic information on the processes occurring in nanoindentation experiments. In particular, the nucleation of dislocation loops, their growth, interaction and motion can be studied. We investigate how realistic the interatomic potentials underlying the simulations have to be in order to describe these complex processes. Specifically we investigate nanoindentation into a Cu single crystal. We compare simulations based on a realistic many-body interaction potential of the embedded-atom-method type with two simple pair potentials, a Lennard-Jones and a Morse potential. We find that qualitatively many aspects of nanoindentation are fairly well reproduced by the simple pair potentials: elastic regime, critical stress and indentation depth for yielding, dependence on the crystal orientation, and even the level of the hardness. The quantitative deficits of the pair potential predictions can be traced back: (i) to the fact that the pair potentials are unable in principle to model the elastic anisotropy of cubic crystals and (ii) as the major drawback of pair potentials we identify the gross underestimation of the stable stacking fault energy. As a consequence these potentials predict the formation of too large dislocation loops, the too rapid expansion of partials, too little cross slip and in consequence a severe overestimation of work hardening.     

加筋土地基模型试验边界效应与承载性能分析

为进一步探讨边界效应对加筋土地基的影响,基于室内方形基础下加筋土地基大模型试验,采用ABAQUS有限元软件建立加筋土地基数值模型,主要分析了模型宽度L和加载板宽度B对加筋土地基承载性能、地基内部土体应力应变及筋材变形的影响.结果表明:无筋地基与加筋土地基极限承载力均随L/B的减小而增大,当L/B＞5时,可忽略边界效应对...     

二维弹性问题边界元法中边界层效应问题的变换法

基于间接规则化边界积分方程,有效估计奇异边界积分,准确求得边界量,为场变量的计算奠定了基础。在计算场变量时,针对二维弹性力学边界元法中出现的几乎奇异积分,本文采用一类非线性变量替换法,有效地改善了被积函数的震荡特性,从而消除了核积分的几乎奇异性;在不增加计算量的情况下,极大地改进了几乎奇异积分计算的精度,成功地求解了弹性体近边界点上的力学参量,避免了边界层效应。此外,本文引入一种精确几何单元逼近,对于圆弧边界,这样的插值逼近几乎是精确的,提高了计算精度。数值算例表明,本文算法稳定,效率高,并可达到很高的计算精度,即使场点非常靠近边界,如场点到积分单元的距离小到纳米级,仍可避免边界层效应现象。     

Size effect in the initiation of plasticity for ceramics in nanoindentation

The indentation size effect has been observed for many years and is usually associated with increasing hardness as the depth of indentation is reduced for pyramidal indenters. The indentation size effect for spherical indenters has recently been associated with an increase in the yield stress of metals proportional to the inverse cube root of indenter radius [Spary, I.J., Bushby, A.J., Jennett, N.M., 2006. On the indentation size effect in spherical indentation. Philos. Mag. 86 (33), 5581-5593]. Here we investigate ceramic materials where the yield point is high enough to be easily distinguished in nanoindentation tests. A robust method for determining the yield point from a nanoindentation test with spherical indenters is presented. The results for a range of ceramics confirm that the increase in yield pressure is directly proportional to the inverse cube root of indenter radius. Furthermore, the yield pressure is also shown to be proportional to the inverse square root of the contact radius. Revisiting data in the literature shows that this inverse square root relationship is also true for pyramidal indenters. This implies that the indentation size effect is driven by the contact area rather than by the depth of indentation or by the indenter radius.     

The structures of turbulent boundary layer in the vicinity of separation

Large coherent structures of turbulent boundary layer in the vicinity of separation were observed in a water channel by the hydrogen bubble method. Motion pictures of the de views were taken. The features of the instantaneous velocity profiles, the large transverse and streamwise vortices were discussed.     

Decay rates in nano tubes with consideration of surface elasticity

In the present paper we examine the Saint-Venant end effect in the nano tubes via a continuum mechanics with consideration of surface elasticity. The Saint-Venant end effect is quantitatively described by the decay rate. By analytically solving an axial-symmetric torsion in a circular cross-section tube configuration, we demonstrate that the decay rate decreases as the radius of the nano wire/tube decreases with consideration of the surface effect.     

A mechanism for excitation of coherent structures in wall region of a turbulent boundary layer

Introduction Themechanismforthegenerationofcoherentstructuresinthewallregionofaturbulent boundarylayerhasalwaysbeeninconcernandinvestigated.AccordingtoTsujimotoand Miyake[1],thecharacteristicsofturbulenceinthewallregionweremainlydeterminedbythe generationandevolutionofcoherentstructures,notbythesmall_scaleturbulence.However, excitationsfromregionofy >60werefoundtobenecessary,otherwisethewallregionwould degeneratetolaminarflow.Therefore,theinvestigationofthemechanismthathowcoherent structuresi…     

Low- and high-speed structures in the outer region of an adverse-pressure-gradient turbulent boundary layer

Large- and very large-scale structures in the form of elongated regions of low and high streamwise momentum have been studied in the outer region of a turbulent boundary layer subjected to a strong adverse pressure gradient. Large sets of streamwise–spanwise instantaneous velocity fields are acquired by particle image velocimetry at three wall-normal positions (0.2δ, 0.5δ, 0.8δ) at three different streamwise locations and at 0.1δ at the last streamwise location which allows us to study the wall-normal and streamwise variations of the structures. Subsequently, a pattern-recognition method and a classification scheme are employed in order to detect, classify and characterize the structures in an efficient and rigorous manner. Like in the case of zero-pressure-gradient turbulent boundary layers, long meandering streaky regions of low and high momentum are observed in the outer region of the present flow but they appear less frequently; especially in the lower part (at 0.1δ and 0.2δ) of the large-velocity-defect zone, i.e. near detachment. The dimensions of these large structures scale on boundary-layer thickness (δ) and are generally comparable to those previously reported for such structures in the overlap region of zero-pressure-gradient turbulent boundary layers. Interestingly, the adverse pressure gradient does not significantly affect the dimensions and arrangement of the large-scale structures in the upper part (at 0.5δ and 0.8δ) a segment of the outer region where the scaled Reynolds stresses also remain fairly self-similar.     

Thermal instability of a boundary layer subjected to external electric and magnetic fields

This paper presents a numerical study of the electrical and magnetic fields on thermal instability in a boundary layer. The criterion on the position marking on the onset of longitudinal vortices is defined in the present paper. The results show that the onset position characterized by the Grashof number depends on the Prandtl number, the Reynolds number, the wave number, the electric field parameter, and the Hartmann number. The flow becomes more stable as the magnetic field increases. However, the destabilizing effect is found on the flow when the negative electric field parameter is applied. The results of the present numerical prediction show reasonable agreement with the experimental data in the case of zero Hartmann number and zero electric field parameter in the literature. Copyright © 2010 John Wiley & Sons, Ltd.     

Large-scale spanwise periodicity in a turbulent boundary layer induced by highly ordered and directional surface roughness

The effect of converging–diverging riblet-type surface roughness (riblets arranged in a ‘herringbone’ pattern) are investigated experimentally in a zero pressure gradient turbulent boundary layer. For this initial parametric investigation three different parameters of the surface roughness are analysed in detail; the converging–diverging riblet yaw angle α, the streamwise fetch or development length over the rough surface F_x and the viscous-scaled riblet height h⁺. It is observed that this highly directional surface roughness pattern induces a large-scale spanwise periodicity onto the boundary layer, resulting in a pronounced spanwise modification of the boundary layer thickness. Hot-wire measurements reveal that above the diverging region, the local mean velocity increases while the turbulent intensity decreases, resulting in a thinner overall boundary layer thickness in these locations. The opposite situation occurs over the converging region, where the local mean velocity is decreased and the turbulent intensity increases, producing a locally thicker boundary layer. Increasing the converging–diverging angle or the viscous-scaled riblet height results in stronger spanwise perturbations. For the strongest convergent–divergent angle, the spanwise variation of the boundary layer thickness between the diverging and converging region is almost a factor of two. Such a large variation is remarkable considering that the riblet height is only 1% of the unperturbed boundary layer thickness. Increasing the fetch seems to cause the perturbations to grow further from the surface, while the overall strength of the induced high and low speed regions remain relatively unaltered. Further analysis of the pre-multiplied energy spectra suggests that the surface roughness has modified or redistributed the largest scale energetic structures.     

Stochastic boundary element method for reliability analysis of plate and beams composite structures

I.IntroductionTheengineeringstructuresareoftells,'1>:'rectcdtotheactionofthestochasticloadingthatvarieswiththetime,forexample,theengineeringstructuresactedonbytheearthquake,theoceanstructuresactedonbydynamicpressure,andthevehiclesofthetransportationinflue…     

Effect of rigid boundary on propagation of torsional surface waves in porous elastic layer

The paper presents the effect of a rigid boundary on the propagation of torsional surface waves in a porous elastic layer over a porous elastic half-space using the mechanics of the medium derived by Cowin and Nunziato (Cowin, S. C. and Nunziato, J. W. Linear elastic materials with voids. Journal of Elasticity, 13(2), 125–147 (1983)). The velocity equation is derived, and the results are discussed. It is observed that there may be two torsional surface wave fronts in the medium whereas three wave fronts of torsional surface waves in the absence of the rigid boundary plane given by Dey et al. (Dey, S., Gupta, S., Gupta, A. K., Kar, S. K., and De, P. K. Propagation of torsional surface waves in an elastic layer with void pores over an elastic half-space with void pores. Tamkang Journal of Science and Engineering, 6(4), 241–249 (2003)). The results also reveal that in the porous layer, the Love wave is also available along with the torsional surface waves. It is remarkable that the phase speed of the Love wave in a porous layer with a rigid surface is different from that in a porous layer with a free surface. The torsional waves are observed to be dispersive in nature, and the velocity decreases as the oscillation frequency increases.     

Size and strain rate effects in tensile strength of penta-twinned Ag nanowires

Penta-twinned Ag nanowires(pt-AgNWs) have recently attracted much attention due to their interesting mechanical and physical properties. Here we perform largescale atomistic simulations to investigate the influence of sample size and strain rate on the tensile strength of pt-AgNWs. The simulation results show an apparent size effect in that the nanowire strength(defined as the critical stress for dislocation nucleation) increases with decreasing wire diameter. To account for such size effect, a theoretical model involving the interaction between an emerging dislocation and the twin boundary has been developed for the surface nucleation of dislocations. It is shown that the model predictions are in quantitative agreement with the results from atomistic simulations and previous experimental studies in the literatures. The simulations also reveal that nanowire strength is strain-rate dependent, which predicts an activation volume for dislocation nucleation in the range of 1–10b~3,where b is the magnitude of the Burgers vector for a full dislocation.