The Influence of Grain Size and Temperature on the mechanical Deformation of Nanocrystalline Materials: Molecular Dynamics Simulation

Nanocrystalline (nc) materials are characterized by a typical grain size of 1-100nm. The uniaxial tensile deformation of computer-generated nc samples, with several average grain sizes ranging from 5.38 to 1.79nm, is simulated by using molecular dynamics with the Finnis-Sinclair potential. The influence of grain size and temperature on the mechanical deformation is studied in this paper. The simulated nc samples show a reverse Hall-Petch effect. Grain boundary sliding and motion, as well as grain rotation are mainly responsible for the plastic deformation. At low temperatures, partial dislocation activities play a minor role during the deformation. This role begins to occur at the strain of 5%, and is progressively remarkable with increasing average grain size. However, at elevated temperatures no dislocation activity is detected, and the diffusion of grain boundaries may come into play.

Strain-Induced Grain Refinement of Cobalt During Surface Mechanical Attrition Treatment

The microstructural evolution during surface mechanical attrition treatment of cobalt (a mixture of hexagonal close packed (hep) and face-centered cubic (fcc) phases) was investigated. In order to reveal the mechanism of grain refinement and strain accommodation. The microstructure was systematically characterized by both cross-sectional and planar-view transmission electron microscopy. In the hcp phase, the process of grain refinement. Accompanied by an increase in strain imposed in the surface layer. Involved: (1) the onset of 110 111 deformation twinning, (2) the operation of (1 120) 110 1 0} prismatic and (1 120) (000 1) basal slip, leading to the formation of low-angle dislocation boundaries, and (3) the successive subdivision of grains to a finer and finer scale. Ressulting in the formation of highly misoriented nanocrystalline grains. Moreover. The formation of nanocrystalliies at the grain boundary and triple junction was also observed to occur concurrently with straining. By contrast. The fec phase accommodated strain in a sequence as follows: (1) slip of dislocations by forming intersecting planar arrays of dislocations, (2) {1 1 1} deformation twinning, and (3) the gamma(fcc) --> epsilon(hcp) martensitic phase transformation. The mechanism of grain refinement was interpreted in terms of the structural subdivision of grains together with dynamic recrystallization occurring in the hep phase and the gamma --> E: martensitic transformation in the fcc phase as well.

Dislocations And Twins In Nanocrystalline Ni After Severe Plastic Deformation: The Effects Of Grain Size

Deformation microstructures have been investigated in nanocrystalline (nc) Ni with grain sizes in the 50-100 nm range. It was found that deformation twinning started to occur in grains of similar to 90 nm, and its propensity increased with decreasing grain size. In most of the nc grains dislocations were observed as well, in the form of individual dislocations and dipoles. It is concluded that dislocation-mediated plasticity dominates for grain sizes in the upper half, i.e. 50-100 nm, of the nanocrystalline regime. (C) 2007 Published by Elsevier B.V.

Piezoelectricity Of Zno Films Prepared By Sol-Gel Method

ZnO piezoelectric thin films were prepared on crystal substrate Si(111) by sol-gel technology, then characterized by scanning electron microscopy, X-ray diffraction and atomic force microscopy (AFM). The ZnO films characterized by X-ray diffraction are highly oriented in (002) direction with the growing of the film thickness. The morphologies, roughness and grain size of ZnO film investigated by AFM show that roughness and grain size of ZnO piezoelectric films decrease with the increase of the film thickness. The roughness dimension is 2.188-0.914 nm. The piezoelectric coefficient d(33) was investigated with a piezo-response force microscope (PFM). The results show that the piezoelectric coefficient increases with the increase of thickness and (002) orientation. When the force reference is close to surface roughness of the films, the piezoelectric coefficient measured is inaccurate and fluctuates in a large range, but when the force reference is big, the piezoelectric coefficient d(33) changes little and ultimately keeps constant at a low frequency.

Inverse Grain-Size Effect On Twinning In Nanocrystalline Ni

A long-standing controversy exists between molecular dynamics simulations and experiments on the twinning propensity of nanocrystalline (NC) face-centered-cubic metals. For example, three-dimensional molecular dynamics simulations rarely observed twins in NC Ni, whereas experiments readily observed them. Here this discrepancy is resolved by experimental observation of an inverse grain-size effect on twinning. Specifically, decreasing the grain size first promotes twinning in NC Ni and then hinders twinning due to the inverse grain-size effect. Interestingly, no inverse grain-size effect exists on stacking fault formation. These observations are explained by generalized planar fault energies and grain-size effect on partial emissions.

Grain Boundary Effects On Plastic Deformation And Fracture Mechanisms In Cu Nanowires: Molecular Dynamics Simulations

Metallic nanowires have many attractive properties such as ultra-high yield strength and large tensile elongation. However, recent experiments show that metallic nanowires often contain grain boundaries, which are expected to significantly affect mechanical properties. By using molecular dynamics simulations, here, we demonstrate that polycrystalline Cu nanowires exhibit tensile deformation behavior distinctly different from their single-crystal counterparts. A significantly lowered yield strength was observed as a result of dislocation emission from grain boundaries rather than from free surfaces, despite of the very high surface to volume ratio. Necking starts from the grain boundary followed by fracture, resulting in reduced tensile ductility. The high stresses found in the grain boundary region clearly play a dominant role in controlling both inelastic deformation and fracture processes in nanoscale objects. These findings have implications for designing stronger and more ductile structures and devices on nanoscale.

Small scale, grain size and substrate effects in nano-indentation experiment of film-substrate systems

The mechanical properties of film-substrate systems have been investigated through nano-indentation experiments in our former paper (Chen, S.H., Liu, L., Wang, T.C., 2005. Investigation of the mechanical properties of thin films by nano-indentation, considering the effects of thickness and different coating-substrate combinations. Surf. Coat. Technol., 191, 25-32), in which Al-Glass with three different film thicknesses are adopted and it is found that the relation between the hardness H and normalized indentation depth h/t, where t denotes the film thickness, exhibits three different regimes: (i) the hardness decreases obviously with increasing indentation depth; (ii) then, the hardness keeps an almost constant value in the range of 0.1-0.7 of the normalized indentation depth h/t; (iii) after that, the hardness increases with increasing indentation depth. In this paper, the indentation image is further investigated and finite element method is used to analyze the nano-indentation phenomena with both classical plasticity and strain gradient plasticity theories. Not only the case with an ideal sharp indenter tip but also that with a round one is considered in both theories. Finally, we find that the classical plasticity theory can not predict the experimental results, even considering the indenter tip curvature. However, the strain gradient plasticity theory can describe the experimental data very well not only at a shallow indentation depth but also at a deep depth. Strain gradient and substrate effects are proved to coexist in film-substrate nano-indentation experiments. (c) 2006 Elsevier Ltd. All rights reserved.

Bio-inspired mechanics of reversible adhesion: Orientation-dependent adhesion strength for non-slipping adhesive contact with transversely isotropic elastic materials

Geckos and many insects have evolved elastically anisotropic adhesive tissues with hierarchical structures that allow these animals not only to adhere robustly to rough surfaces but also to detach easily upon movement. In order to improve Our understanding of the role of elastic anisotropy in reversible adhesion, here we extend the classical JKR model of adhesive contact mechanics to anisotropic materials. In particular, we consider the plane strain problem of a rigid cylinder in non-slipping adhesive contact with a transversely isotropic elastic half space with the axis of symmetry oriented at an angle inclined to the surface. The cylinder is then subjected to an arbitrarily oriented pulling force. The critical force and contact width at pull-off are calculated as a function of the pulling angle. The analysis shows that elastic anisotropy leads to an orientation-dependent adhesion strength which can vary strongly with the direction of pulling. This study may suggest possible mechanisms by which reversible adhesion devices can be designed for engineering applications. (C) 2006 Elsevier Ltd. All rights reserved.

Collective evolution characteristics and computer simulation of short fatigue cracks

Fatigue testing was conducted using a kind of triangular isostress specimen to obtain the short-fatigue-crack behaviour of a weld low-carbon steel. The experimental results show that short cracks continuously initiate at slip bands within ferrite grain domains and the crack number per unit area gradually increases with increasing number of fatigue cycles. The dispersed short cracks possess an orientation preference, which is associated with the crystalline orientation of the relevant slip system. Based on the observed collective characteristics, computer modelling was carried out to simulate the evolution process of initiation, propagation and coalescence of short cracks. The simulation provides progressive displays which imitate the appearance of experimental observations. The results of simulation indicate that the crack path possesses a stable value of fractal dimension whereas the critical value of percolation covers a wide datum band, suggesting that the collective evolution process of short cracks is sensitive to the pattern of crack site distribution.

A finite deformation analysis of polycrystal by considering the influence of grain boundary

By combining grain boundary (GB) and its influence zone, a micromechanic model for polycrystal is established for considering the influence of GB. By using the crystal plasticity theory and the finite element method for finite deformation, numerical simulation is carried out by the model. Calculated results display the microscopic characteristic of deformation fields of grains and are in qualitative agreement with experimental results.

Molecular dynamics simulation of interaction of a dislocation array from a crack tip with grain boundaries

The interaction of a dislocation array emitted from a crack tip under mode II loading with asymmetric tilt grain boundaries (GBs) is analysed by the molecular dynamics method. The GBs can generally be described by planar and linear matching zones and unmatching zones. All GBs are observed to emit dislocations. The GBs migrated easily due to their planar and linear matching structure and asymmetrical type. The diffusion induced by stress concentration is found to promote the GB migration. The transmissions of dislocations are either along the matched plane or along another plane depending on tilt angle theta. Alternate processes of stress concentration and stress relaxation take place ahead of the pileup. The stress concentration can be released either by transmission of dislocations, by atom diffusion along GBs, or by migration of GBs by formation of twinning bands. The simulated results also unequivocally demonstrate two processes, i.e. asymmetrical GBs evolving into symmetrical ones and unmatching zones evolving into matching ones during the loading process.

An analysis of the effects of symmetrical tilt grain boundaries on the plastic deformation

A numerical investigation on the simple polycrystals containing three symmetrical tilt grain boundaries (GBs) is carried out within the framework of crystal plasticity which precisely considers the finite deformation and finite lattice rotation as well as elastic anisotropy. The calculated results show that the slip geometry and the redistribution of stresses arising from the anisotropy and boundary constraint play an important role in the plastic deformation in the simple polycrystals. The stress level along GB is sensitive to the load level and misorientation, and the stresses along QB are distributed nonuniformly. The GB may exhibit a softening or strengthening feature, which depends on the misorientation angle. The localized deformation bands usually develop accompanying the GB plastic deformation, the impingement of the localized band on the GB may result in another localized deformation band. The yield stresses with different misorientation angles are favorably compared with the experimental results.

Mechanical modeling of grain boundary sliding of polycrystals

Using a variational method, a general three-dimensional solution to the problem of a sliding spherical inclusion embedded in an infinite anisotropic medium is presented in this paper. The inclusion itself is also a general anisotropic elastic medium. The interface is treated as a thin interface layer with interphase anisotropic properties. The displacements in the matrix and the inclusion are expressed as polynomial series of the cartesian coordinate components. Using the virtual work principle, a set of linear algebraic equations about unknown coefficients are obtained. Then the general sliding spherical inclusion problem is accurately solved. Based on this solution, a self-consistent method for sliding polycrystals is proposed. Combining this with a two-dimensional model of an aggregate polycrystal, a systematic analysis of the mechanical behaviour of sliding polycrystals is given in detail. Numerical results are given to show the significant effect of grain boundary sliding on the overall mechanical properties of aggregate polycrystals.

Crack growth by grain boundary cavitation in the transient and extensive creep regimes

Crack growth due to cavity growth and coalescence along grain boundaries is analyzed under transient and extensive creep conditions in a compact tension specimen. Account is taken of the finite geometry changes accompanying crack tip blunting. The material is characterized as an elastic-power law creeping solid with an additional contribution to the creep rate arising from a given density of cavitating grain boundary facets. All voids are assumed present from the outset and distributed on a given density of cavitating grain boundary facets. The evolution of the stress fields with crack growth under three load histories is described in some detail for a relatively ductile material. The full-field plane strain finite element calculations show the competing effects of stress relaxation due to constrained creep, diffusion and crack tip blunting. and of stress increase due to the instantaneous elastic response to crack growth. At very high crack growth rates the Hui-Riedel fields dominate the crack tip region. However. the high growth rates are not sustained for any length of time in the compact tension geometry analyzed. The region of dominance of the Hui-Riedel field shrinks rapidly so that the near-tip fields are controlled by the HRR-type field shortly after the onset of crack growth. Crack growth rates under various conditions of loading and spanning the range of times from small scale creep to extensive creep are obtained. We show that there is a strong similarity between crack growth history and the behaviour of the C(t) and C(t) parameters. so that crack growth rates correlate rather well with C(t) and C(t). A relatively brittle material is also considered that has a very different near-tip stress field and crack growth history.