Effect of temperature on dislocation emission from crack tip for BCC metal Mo

The effect of thermally activated energy on the dislocation emission from a crack tip in BCC metal Mo is simulated in this paper. Based on the correlative reference model on which the flexible displacement boundary scheme is introduced naturally, the simulation shows that as temperature increases the critical stress intensity factor for the first dislocation emission will decrease and the total number of emitted dislocations increase for the same external load. The dislocation velocity and extensive distance among partial dislocations are not sensitive to temperature. After a dislocation emission, two different deformation slates are observed, the stable and unstable deformation states. In the stable deformation slate, the nucleated dislocation will emit from the crack tip and piles up at a distance far away from the crack tip, after that the new dislocation can not be nucleated unless the external loading increases. In the unstable deformation state, a number of dislocations can be emitted from the crack lip continuously under the same external load.

Correlative reference model and molecular dynamics simulation of dislocation emission process

A correlative reference model for computer molecular dynamics simulations is proposed. Based on this model, a flexible displacement boundary scheme is introduced and the dislocations emitted from a crack tip can continuously pass through the border of the inner discrete atomic region and pile up at the outer continuum region. The effect of the emitted dislocations within the plastic zone on the inner atomistic region can be clearly demonstrated. The simulations for a molybdinum crystal show that a full dislocation in a bcc crystal is dissociated into three partial dislocations and interaction between the crack and the emitted dislocations results in gradual decrease of the local stress intensity factor.

Molecular dynamics simulation of hydrogen enhancing dislocation emission

The interactive pair potential between Al and H is obtained based on the ab initio calculation and the Chen-Mobius 3D lattice inversion formula. By utilizing the pair potentials calculated, the effects of hydrogen on the dislocation emission from crack tip have been studied. The simulated result shows that hydrogen can reduce the cohesive strength for Al single crystal, and then the critical stress intensity factor for partial dislocation emission decreases from 0.11 MPa root m (C-H = 0) to 0.075 MPa root m (C-H=0.72%) and 0.06 MPa root m (C-H = 1.44%). This indicates thar hydrogen can enhance the dislocation emission. The simulation also shows that atoms of hydrogen can gather and turn into small bubbles, resulting in enhancement of the equilibrium vacancy concentration.

Molecular dynamics simulation on dislocation emission process

A correlative reference model for a computer simulation of molecular dynamics is proposed in this paper. Based on this model, a flexible displacement boundary scheme is naturally introduced and the dislocations emitted from a crack tip are presumed to continuously pass through the border of an inner discrete atomic region to pile up at an outer continuum region. The simulations for a Mo crystal show that the interaction between a crack and emitted dislocations results in the decrease in local stress intensity factor gradually.

A unified model for dislocation nucleation, dislocation emission and dislocation free zone

In this paper, a unified model for dislocation nucleation, emission and dislocation free zone is proposed based on the Peierls framework. Three regions are identified ahead of the crack tip. The emitted dislocations, located away from the crack tip in the form of an inverse pileup, define the plastic zone. Between that zone and the cohesive zone immediately ahead of the crack tip, there is a dislocation free zone. With the stress field and the dislocation density field in the cohesive zone and plastic zone being, respectively, expressed in the first and second Chebyshev polynomial series, and the opening and slip displacements in trigonometric series, a set of nonlinear algebraic equations can be obtained and solved with the Newton-Raphson Method. The results of calculations for pure shearing and combined tension and shear loading after dislocation emission are given in detail. An approximate treatment of the dynamic effects of the dislocation emission is also developed in this paper, and the calculation results are in good agreement with those of molecular dynamics simulations.

Fracture criteria for combined cleavage and dislocation emission

A general theory of fracture criteria for mixed dislocation emission and cleavage processes is developed based on Ohr's model. Complicated cases involving mixed-mode loading are considered. Explicit formulae are proposed for the critical condition of crack cleavage propagation after a number of dislocation emissions. The effects of crystal orientation, crack geometry and load phase angle on the apparent critical energy release rates and the total number of the emitted dislocations at the initiation of cleavage are analysed in detail. In order to evaluate the effects of nonlinear interaction between the slip displacement and the normal separation, an analysis of fracture criteria for combined dislocation emission and cleavage is presented on the basis of the Peierls framework. The calculation clearly shows that the nonlinear theory gives slightly high values of the critical apparent energy release rate G(c) for the same load phase angle. The total number N of the emitted dislocations at the onset of cleavage given by nonlinear theory is larger than that of linear theory.

Dislocation nucleation and emission from crack-tip

The problems of dislocation nucleation and emission from a crack tip are analysed based on Peierls model. The concept adopted here is essentially the same as that proposed by Rice. A slight modification is introduced here to identify the pure linear elastic response of material. A set of new governing equations is developed, which is different from that used by Beltz and Rice. The stress field and the dislocation density field can be expressed as the first and second Chebyshev polynomial series respectively. Then the opening and slip displacements can be expanded as the trigonometric series. The Newton-Raphson Method is used to solve a set of nonlinear algebraic equations. The new governing equations allow us to extend the analyses to the case of dislocation emission. The calculation results for pure shearing, pure tension and combined tension and shear loading are given in detail.

Dislocation theory of the fracture criterion for anisotropic solids

A dislocation theory of fracture criterion for the mixed dislocation emission and cleavage process in an anisotropic solid is developed in this paper. The complicated cases involving mixed-mode loading are considered here. The explicit formula for dislocations interaction with a semi-infinite crack is obtained. The governing equation for the critical condition of crack cleavage in an anisotropic solid after a number dislocation emissions is established. The effects of elastic anisotropy, crack geometry and load phase angle on the critical energy release rate and the total number of the emitted dislocations at the onset of cleavage are analysed in detail. The analyses revealed that the critical energy release rates can increase to one or two magnitudes larger than the surface energy because of the dislocation emission. It is also found elastic anisotropy and crystal orientation have significant effects on the critical energy release rates. The anisotropic values can be several times the isotropic value in one crack orientation. The values may be as much as 40% less than the isotropic value in another crack orientation and another anisotropy parameter. Then the theory is applied to a fee single crystal. An edge dislocation can emit from the crack tip along the most highly shear stressed slip plane. Crack cleavage can occur along the most highly stressed slip plane after a number of dislocation emissions. Calculation is carried out step by step. Each step we should judge by which slip system is the most highly shear stressed slip system and which slip system has the largest energy release rate. The calculation clearly shows that the crack orientation and the load phase angle have significant effects on the crystal brittle-ductile behaviours.

Dislocations emission and crack extension at the atomistic crack tip in body-centered-cubic metal Mo

The behaviors of a crack in body-centered-cubic metal Mo under different loading modes were studied using the molecular dynamics method. Dislocation emission was observed near the crack tip in response to mode II loading with theta = 0 degrees in which theta is the inclination angle of the slip plane with respect to the crack plane, and two full dislocations were observed at the stress level of K-II = 1.17 MPa m(1/2) without any evidence of crack extension. Within the range of 0 degrees less than or equal to theta less than or equal to 45 degrees, crack extension was observed in response to mode I loading, and the effect of crystal orientation on the crack propagation was studied, The crack propagated along the [111] slip direction without any evidence of dislocations emission.

The effect of thermal-activation on dislocation processes at an atomistic crack-tip

The effects of thermal activation on the dislocation emission from an atomistic crack tip are discussed, Molecular dynamics simulations at different constant temperatures are carried out to investigate the thermal effects. The simulated results show that the processes of the partial dislocation generation and emission are temperature dependent. As the temperature increases, the incipient duration of the partial dislocation nucleation becomes longer, the critical stress intensity factor for partial dislocation emission is reduced and, at the same loading level, more dislocations are emitted. The dislocation velocity moving away from the crack tip and the separations of partial dislocations are apparently not temperature dependent. The simulated results also show that, as the temperature increases, the stress distribution along the crack increases slightly. Therefore stress softening at the crack tip induced by thermal activation does not exist in the present simulation. A simple model is proposed to evaluate the relation of the critical stress intensity factor versus temperature. The obtained relation is in good agreement with our molecular dynamics results.

Microstructure and Evolution of Mechanically-Induced Ultrafine Grain in Surface Layer of Al-Alloy Subjected to USSP

Experiments were conducted to investigate the ultrafine-grained (UFG) microstructures in the surface layer of an aluminum alloy 7075 heavily worked by ultrasonic shot peening. Conventional and high-resolution electron microscopy was performed at various depths of the deformed layer. Results showed that UFG structures were introdued into the surface layer of 62 μm thick. With increasing strain, the various microstructural features, e.g., the dislocation emission source, elongated microbands, dislocation cells, dislocation cell blocks, equiaxed submicro-, and nano-crystal grains etc., were successively produced. The grain subdivision into the subgrains was found to be the main mechanism responsible for grain refinement. The simultaneous evolution of high boundary misorientations was ascribed to the subgrain boundary rotation for accommodating further strains. Formed microstructures were highly nonequilibratory.  2002 Acta Materialia Inc. Published by Elsevier Science Ltd. All rights reserved.

Atomistic Simulations of the Mechanical Behavior of Fivefold Twinned Nanowires

Atomistic simulations are used to investigate the mechanical behavior of metal nanowire with fivefold twinned structure. The twinned nanowires were reported in recent experiments [B. Wu et al., Nano Lett. 6, 468 (2006)]. In the present paper, we find that the yield strength of the fivefold twinned Cu nanowire is 1.3 GPa higher than that of the face-centered-cubic (fcc) < 110 > single crystalline Cu nanowire without fivefold twinned structure, and the microstructure-hardened mechanism is primarily due to the twinned boundaries which act as the barriers for the dislocation emission and propagation. However, we also find that the fivefold twinned Cu nanowire has lower ductility than that of fcc < 110 > single crystalline Cu nanowire without the twinned structure, and this is mainly attributed to the scarcity and low mobility of dislocations. In addition, in our simulations the effect of preexisting stacking faults and dislocations on strength of the fivefold twinned nanowires is investigated.

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.

Molecular dynamics simulations of DFZ

Dislocation emission from the crack tip in copper under mode II loading is simulated with molecular dynamics method. After 26 partial dislocations are emitted and then relaxed to reach the equilibrium under the constant displacement, the double pile-ups (including an inverse pile-up and a pile-up) are formed. i.e., the first dislocation is piled up before the obstruction, and the last dislocation is piled up ahead of the crack tip. These results conform to the TEM observations.

Damage analysis of tetragonal perovskite structure ceramics implicated by asymptotic field solutions and boundary conditions

Cracking of ceramics with tetragonal perovskite grain structure is known to appear at different sites and scale level. The multiscale character of damage depends on the combined effects of electromechanical coupling, prevailing physical parameters and boundary conditions. These detail features are exhibited by application of the energy density criterion with judicious use of the mode I asymptotic and full field solution in the range of r/a = 10(-4) to 10(-2) where r and a are, respectively, the distance to the crack tip and half crack length. Very close to the stationary crack tip, bifurcation is predicted resembling the dislocation emission behavior invoked in the molecular dynamics model. At the macroscopic scale, crack growth is predicted to occur straight ahead with two yield zones to the sides. A multiscale feature of crack tip damage is provided for the first time. Numerical values of the relative distances and bifurcation angles are reported for the PZT-4 ceramic subjected to different electric field to applied stress ratio and boundary conditions that consist of the specification of electric field/mechanical stress, electric displacement/mechanical strain, and mixed conditions. To be emphasized is that the multiscale character of damage in piezoceramics does not appear in general. It occurs only for specific combinations of the external and internal field parameters, elastic/piezoelectric/dielectric constants and specified boundary conditions. (C) 2002 Published by Elsevier Science Ltd.