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.

InGaN/GaN LEDs grown on Si(111): Dependence of device performance on threading dislocation density and emission wavelength

We demonstrate the growth of crack-free blue and greenemitting LED structures grown on 2-inch and 6-inch Si(111) substrates by metalorganic vapour phase epitaxy (MOVPE), using AlN nucleation layers and AlGaN buffer layers for stress management. LED device performance and its dependence on threading dislocation (TD) density and emission wavelength were studied. Despite the inherently low light extraction efficiency, an output power of 1.2 mW at 50 mA was measured from a 500 μm square planar device, emitting at 455 nm. The light output decreases dramatically as the emission wavelength increases from 455 nm to 510 nm. For LED devices emitting at similar wavelength, the light output was more than doubled when the TD density was reduced from 5×1 09 cm-2 to 2×109 cm-2. Our results clearly show that high TD density is detrimental to the overall light output, highlighting the need for further TD reduction for structures grown on Si. © 2010 Wiley-VCH Verlag GmbH & Co. KGaA.

Size Effects in Micro-bending Deformation of MEMS Devices Based on the Discrete Dislocation Theory

In the present research, the discrete dislocation theory is used to analyze the size effect phenomena for the MEMS devices undergoing micro-bending load. A consistent result with the experimental one in literature is obtained. In order to check the effectiveness to use the discrete dislocation theory in predicting the size effect, both the basic version theory and the updated one are adopted simultaneously. The normalized stress-strain relations of the material are obtained for different plate thickness or for different obstacle density. The prediction results are compared with experimental results.

Dislocation evolution in epitaxial multilayers and graded composition buffers

This paper presents models to describe the dislocation dynamics of strain relaxation in an epitaxial uniform layer, epitaxial multilayers and graded composition buffers. A set of new evolution equations for nucleation rate and annihilation rate of threading dislocations is developed. The dislocation interactions are incorporated into the kinetics process by introducing a resistance term, which depends only on plastic strain. Both threading dislocation nucleation and threading dislocation annihilation are characterized. The new evolution equations combined with other evolution equations for the plastic strain rate, the mean velocity and the dislocation density rate of the threading dislocations are tested on GexSi1-x/Si(100) heterostructures, including epitaxial multilayers and graded composition buffers. It is shown that the evolution equations successfully predict a wide range of experimental results of strain relaxation and threading dislocation evolution in the materials system. Meanwhile, the simulation results clearly signify that the threading dislocation annihilation plays a vital role in the reduction of threading dislocation density.

Md Simulation Of Dislocation Mobility During Cutting With Diamond Tip On Silicon

By means of Tersoff and Morse potentials, a three-dimensional molecular dynamics simulation is performed to study atomic force microscopy cutting on silicon monocrystal surface. The interatomic forces between the workpiece and the pin tool and the atoms of workpiece themselves are simulated. Two partial edge dislocations are introduced into workpiece Si, it is found that the motion of dislocations does not occur during the atomic force microscopy cutting processing. Simulation results show that the shear stress acting on dislocations is far below the yield strength of Si. (c) 2008 Elsevier Ltd. All rights reserved.

Strengthening Mechanisms And Dislocation Dynamics In Twinned Metal Nanowires

Microtwins are frequently observed in face-centered-cubic (fcc) metal nanowires with low stacking fault energy. The authors have previously reported that the tensile Yield strength of copper nanowires can be increased by, the presence of twin boundaries. lit this work, simulations are carried out under both uniaxial tension and compression loading, to demonstrate that the strengthening effects are inherent to these nanowires, independent of the loading condition (tensile/compressive). It appears that the strengthening mechanism of the twinned nanowires can be attributed to stress redistribution due to the change of crystallographic orientations across twin boundaries, which requires larger external stress to make them Yield as compared to the twin-free wire.

Molecular Dynamics Study Of Mechanical Behaviour Of Screw Dislocation During Cutting With Diamond Tip On Silicon

By means of Tersoff and Morse potentials, a three-dimensional molecular dynamics simulation is performed to study atomic force microscopy cutting on silicon monocrystal surface. The interatomic forces between the workpiece and the pin tool and the atoms of workpiece themselves are calculated. A screw dislocation is introduced into workpiece Si. It is found that motion of dislocations does not occur during the atomic force microscopy cutting processing. Simulation results show that the shear stress acting on dislocation is far below the yield strength of Si.

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.

A new dynamic model for study of dislocation pattern formation

Based on the principle given in nonlinear diffusion-reaction dynamics, a new dynamic model for dislocation patterning is proposed by introducing a relaxation time to the relation between dislocation density and dislocation flux. The so-called chemical potential like quantities, which appear in the model can be derived from variation principle for free energy functional of dislocated media, where the free energy density function is expressed in terms of not only the dislocation density itself but also their spatial gradients. The Linear stability analysis on the governing equations of a simple dislocation density shows that there exists an intrinsic wave number leading to bifurcation of space structure of dislocation density. At the same time, the numerical results also demonstrate the coexistence and transition between different dislocation patterns.

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.

Molecular dynamics studies on the dislocation gliding near a tilt boundary

The gliding behavior of edge dislocation near a grain boundary(QB) in copper under pure shear stresses is simulated by using molecular dynamics(MD) method. Many-body potential incorporating the embedded atom method (EAM) is used. The critical shear stresses for a single disocation to pass across GB surface are obtained at values of sigma(c)=23MPa similar to 68 MPa and 137 MPa similar to 274 MPa for Sigma=165 small angle tilt GB at 300 K and 20 K, respectively. The first result agrees with the experimental yield stress sigma(y)(=42 MPa) quite well. It suggests that there might be one of the reasons of initial plastic yielding caused by single dislocation gliding across GB. In addition, there might be possibility to obtain yield strength from microscopic analysis. Moreover, the experimental value of sigma(y) at low temperature is generally higher than that at room temperature. So, these results are in conformity qualitatively with experimental fact. On the other hand, the Sigma=25 GB is too strong an obstacle to the dislocation. In this case, a dislocation is able to pass across GB under relatively low stress only when it is driven by other dislocations. This is taken to mean that dislocation pile-up must be built up in front of this kind of GB, if this GB may take effect on the process of plastic deformation.