Grain boundary interface mechanics in strain gradient crystal plasticity

Interactions between dislocations and grain boundaries play an important role in the plastic deformation of polycrystalline metals. Capturing accurately the behaviour of these internal interfaces is particularly important for applications where the relative grain boundary fraction is significant, such as ultra fine-grained metals, thin films and microdevices. Incorporating these micro-scale interactions (which are sensitive to a number of dislocation, interface and crystallographic parameters) within a macro-scale crystal plasticity model poses a challenge. The innovative features in the present paper include (i) the formulation of a thermodynamically consistent grain boundary interface model within a microstructurally motivated strain gradient crystal plasticity framework, (ii) the presence of intra-grain slip system coupling through a microstructurally derived internal stress, (iii) the incorporation of inter-grain slip system coupling via an interface energy accounting for both the magnitude and direction of contributions to the residual defect from all slip systems in the two neighbouring grains, and (iv) the numerical implementation of the grain boundary model to directly investigate the influence of the interface constitutive parameters on plastic deformation. The model problem of a bicrystal deforming in plane strain is analysed. The influence of dissipative and energetic interface hardening, grain misorientation, asymmetry in the grain orientations and the grain size are systematically investigated. In each case, the crystal response is compared with reference calculations with grain boundaries that are either 'microhard' (impenetrable to dislocations) or 'microfree' (an infinite dislocation sink). © 2013 Elsevier Ltd. All rights reserved.

A fracture criterion for the notch strength of high strength steels in the presence of hydrogen

High strength steels can suffer from a loss of ductility when exposed to hydrogen, and this may lead to sudden failure. The hydrogen is either accommodated in the lattice or is trapped at defects, such as dislocations, grain boundaries and carbides. The challenge is to identify the effect of hydrogen located at different sites upon the drop in tensile strength of a high strength steel. For this purpose, literature data on the failure stress of notched and un-notched steel bars are re-analysed; the bars were tested over a wide range of strain rates and hydrogen concentrations. The local stress state at failure has been determined by the finite element (FE) method, and the concentration of both lattice and trapped hydrogen is predicted using Oriani's theory along with the stress-driven diffusion equation. The experimental data are rationalised in terms of a postulated failure locus of peak maximum principal stress versus lattice hydrogen concentration. This failure locus is treated as a unique material property for the given steel and heat treatment condition. We conclude that the presence of lattice hydrogen increases the susceptibility to hydrogen embrittlement whereas trapped hydrogen has only a negligible effect. It is also found that the observed failure strength of hydrogen charged un-notched bars is less than the peak local stress within the notched geometries. Weakest link statistics are used to account for this stressed volume effect. © 2013 Elsevier Ltd.

First principles interatomic potential for tungsten based on Gaussian process regression

An accurate description of atomic interactions, such as that provided by first principles quantum mechanics, is fundamental to realistic prediction of the properties that govern plasticity, fracture or crack propagation in metals. However, the computational complexity associated with modern schemes explicitly based on quantum mechanics limits their applications to systems of a few hundreds of atoms at most. This thesis investigates the application of the Gaussian Approximation Potential (GAP) scheme to atomistic modelling of tungsten - a bcc transition metal which exhibits a brittle-to-ductile transition and whose plasticity behaviour is controlled by the properties of $\frac{1}{2} \langle 111 \rangle$ screw dislocations. We apply Gaussian process regression to interpolate the quantum-mechanical (QM) potential energy surface from a set of points in atomic configuration space. Our training data is based on QM information that is computed directly using density functional theory (DFT). To perform the fitting, we represent atomic environments using a set of rotationally, permutationally and reflection invariant parameters which act as the independent variables in our equations of non-parametric, non-linear regression. We develop a protocol for generating GAP models capable of describing lattice defects in metals by building a series of interatomic potentials for tungsten. We then demonstrate that a GAP potential based on a Smooth Overlap of Atomic Positions (SOAP) covariance function provides a description of the $\frac{1}{2} \langle 111 \rangle$ screw dislocation that is in agreement with the DFT model. We use this potential to simulate the mobility of $\frac{1}{2} \langle 111 \rangle$ screw dislocations by computing the Peierls barrier and model dislocation-vacancy interactions to QM accuracy in a system containing more than 100,000 atoms.

Structural and optical properties of Al1-xInxN epilayers on GaN template grown by metalorganic chemical vapor deposition

This paper reports that Al1-xInxN epilayers were grown on GaN template by metalorganic chemical vapor deposition with an In content of 7%-20%. X-ray diffraction results indicate that all these Al1-xInxN epilayers have a relatively low density of threading dislocations. Rutherford backscattering/channeling measurements provide the exact compositional information and show that a gradual variation in composition of the Al1-xInxN epilayer happens along the growth direction. The experimental results of optical reflection clearly show the bandgap energies of Al1-xInxN epilayers. A bowing parameter of 6.5 eV is obtained from the compositional dependence of the energy gap. The cathodoluminescence peak energy of the Al1-xInxN epilayer is much lower than its bandgap, indicating a relatively large Stokes shift in the Al1-xInxN sample.

Effects of AlGaN/AlN Stacked Interlayers on GaN Growth on Si (111)

We report the growth of high quality and crack-free GaN film on Si (111) substrate using Al0.2Ga0.8N/AlN stacked interlayers. Compared with the previously used single AlN interlayer, the AlGaN/AlN stacked interlayers can more effectively reduce the tensile stress inside the GaN layer. The cross-sectional TEM image reveals the bending and annihilation of threading dislocations (TDs) in the overgrown GaN film which leads to a decrease of TD density.

Effects of GaN Capping on the Structural and the Optical Properties of InN Nanostructures Grown by Using MOCVD

InN nanostructures with and without GaN capping layers were grown by using metal-organic chemical vapor deposition. Morphological, structural, and optical properties were systematically studied by using atomic force microscopy, X-ray diffraction (XRD) and temperature-dependent photoluminescence (PL). XRD results show that an InGaN structure is formed for the sample with a GaN capping layer, which will reduce the quality and the IR PL emission of the InN. The lower emission peak at similar to 0.7 eV was theoretically fitted and assigned as the band edge emission of InN. Temperature-dependent PL shows a good quantum efficiency for the sample without a GaN capping layers; this corresponds to a lower density of dislocations and a small activation energy.

High Al-content AlInGaN epilayers with different thicknesses grown on GaN/sapphire templates

We studied the structural and optical properties of high Al-content AlInGaN epilayers with different thicknesses grown on GaN/sapphire templates by metalorganic chemical vapor deposition (MOCVD). Direct evidences of the gradual evolution of the content of Al, Ga and In along the growth direction were obtained. When the film thickness was over a certain value, however, the AlInGaN epilayer with constant element contents began to form. These results were also supported by the blue shift and splitting of the photoluminescence (PL) peak. For the thinnest epilayer, the surface was featured with outcrops of threading dislocations (TDs) which suggested a spiral growth mode. With increase in thickness, step-flow growth mode and V-shaped pits were observed, and the steps terminated at the pits. (C) 2008 Elsevier B. V. All rights reserved.

Cathodoluminescence study of GaN-based film structures

GaN films grown on sapphire substrate with an emphasis on epitaxial lateral overgrown (ELOG) layers with an array of rhombic shaped mask area as well as InGaN/GaN MQW laser diode layer structures were investigated by cathodoluminescence (CL) spectroscopy and CL imaging at room and low temperatures. The microscopic imaging with a high-spatial resolution clearly reveals the distribution of threading dislocations and point defects in ELOG GaN films. The secondary electron and CL data measured on cleaved faces of laser diodes are analyzed in consideration with luminescence mechanisms in semiconductor heterostructures and around the p - n junction, providing important information on the defects and carrier dynamics in laser diode devices.

Zn2SiO4/ZnO Core/Shell Coaxial Heterostructure Nanobelts Formed by an Epitaxial Growth

Si-doped ZnO can be synthesized on the surface of the early grown Zn2SiO4 nanostructures and form core/ shell coaxial heterostructure nanobelts with an epitaxial orientation relationship. A parallel interface with a periodicity array of edge dislocations and an inclined interface without dislocations can be formed. The visible green emission is predominant in PL spectra due to carrier localization by high density of deep traps from complexes of impurities and defects. Due to band tail localization induced by composition and defect fluctuation, and high density of free-carriers donated by doping, especially the further dissociation of excitons into free-carriers at high excitation intensity, the near-band-edge emission is dominated by the transition of free-electrons to free-holes, and furthermore, exhibits a significant excitation power-dependent red-shift characteristic. Due to the structure relaxation and the thermalization effects, carrier delocalization takes place in deep traps with increasing excitation density. As a result, the green emission passes through a maximum at 0.25I(0) excitation intensity, and the ratio of the violet to green emission increases monotonously as the excitation laser power density increases. The violet and green emission of ZnO nanostructures can be well tuned by a moderate doping and a variation in the excitation density.

Comment on

In a recent letter, Hsieh reported the growth of high-quality Ge epilayers with a SiGe buffer thickness of only 0.45 mu m, a surface root-mean-square roughness of less than 0.4 nm, and a threading dislocation of 7.6 x 10(6) cm(-2) on Si+ pre-ion-implantation Si substrate utilizing of strain relaxation enhancement by point defects and interface blocking of the dislocations. Our comment has focused on x-ray diffraction data shown in Fig. 3 of Ref. 1. We demonstrate that the strain in Ge epilayers is tensile, rather than compressive as misunderstood by the authors. (C) 2008 American Institute of Physics. [DOI: 10.1063/1.3003873]

High-temperature AlN interlayer for crack-free AlGaN growth on GaN

This paper presents a study of the transformation of high-temperature AlN (HT-AlN) interlayer (IL) and its effect on the strain relaxation of Al0.25Ga0.75N/HT-AlN/GaN. The HT-AlN IL capped with Al0.25Ga0.75N transforms into AlGaN IL in which the Al composition increases with the HT-AlN IL thickness while the total Ga content keeps nearly constant. During the HT-AlN IL growth on GaN, the tensile stress is relieved through the formation of V trenches. The filling up of the V trenches by the subsequent Al0.25Ga0.75N growth is identified as the Ga source for the IL transformation, whose effect is very different from a direct growth of HT-AlGaN IL. The a-type dislocations generated during the advancement of V trenches and their filling up propagate into the Al0.25Ga0.75N overlayer. The a-type dislocation density increases dramatically with the IL thickness, which greatly enhances the strain relaxation of Al0.25Ga0.75N. (c) 2008 American Institute of Physics.

Investigation on the structural origin of n-type conductivity in InN films

This work presents a study of the correlation between the electrical properties and the structural defects in nominally undoped InN films. It is found that the density of edge-type threading dislocations (TDs) considerably affects the electron concentration and mobility in InN films. The Hall-effect measured electron concentration increases, while the Hall mobility decreases with the increase in the edge-type TD density. With the combination of secondary ion mass spectrometry and positron annihilation analysis, we suggest that donor-type point defects at the edge-type TD lines may serve as dominant donors in InN films and affect the carrier mobility.

Does an enhanced yellow luminescence imply a reduction of electron mobility in n-type GaN?

It is studied whether there is any regular relationship between the yellow luminescence band and electron mobility of n-type GaN. For a series of GaN samples grown with the same Si doping, it is found that the electron mobility decreases with an increase of relative intensity of yellow luminescence, accompanied by an increase of edge dislocation density. Further research indicates that it is acceptors introduced by edge dislocations which lead to the concomitant changes of yellow luminescence and electron mobility. Similar changes are induced by Si doping in the n-type GaN samples with relatively low edge dislocation density. However, the relationship between the yellow luminescence and electron mobility of n-type GaN is not a simple one. A light Si doping may simultaneously increase yellow luminescence and electron mobility when Si doping plays a dominant role in reducing the carrier scattering. This means that even the intensity of yellow luminescence is often used as an indicator of material quality for GaN, it does not have any monotonous correlation with the electron mobility of GaN. (c) 2007 American Institute of Physics.

Characterization of Thick GaN Films Directly Grown on Wet-Etching Patterned Sapphire by HVPE

Thick GaN films of high quality are directly grown on wet-etching patterned sapphire in a vertical hydride vapour phase epitaxy reactor. The optical and structural properties of GaN films are studied using scanning electronic microscopy and cathodoluminescence. Test results show that initial growth of hydride vapour phase epitaxy GaN occurs not only on the mesas but also on the two asymmetric sidewalls of the V-shaped grooves without selectivity. After the two-step coalescence near the interface, the GaN films near the surface keep on growing along the direction perpendicular to the long sidewall. Based on Raman results, GaN of the coalescence region in the grooves has the maximum residual stress and poor crystalline quality over the whole GaN film, and the coalescence process can release the stress. Therefore, stress-free thick GaN films are prepared with smooth and crack-free surfaces by this particular growth mode on wet-etching patterned sapphire substrates.

Role of edge dislocation and Si impurity in linking the blue luminescence and yellow luminescence in n-type GaN films

A close relationship is found between the blue and yellow luminescence bands in n-type GaN films, which are grown without intentional acceptor doping. The intensity ratio of blue luminescence to yellow luminescence (I-BL/I-YL) decreases with the increase in edge dislocation densities as demonstrated by the (102) full width at half maximum of x-ray diffraction. In addition, the I-BL/I-YL ratio decreases with the increase in Si doping. It is suggested that the edge dislocation and Si impurity play important roles in linking the blue and yellow luminescence.