Grain Boundary and Misorientation Angle Dependent Thermal Transport in Single-layer MoS2

Grain boundaries (GBs) are inevitable defects in large-area MoS2 samples but play a key role in their properties, however, the influence of grain misorientation on thermal transport remains largely unknown...

Characterization of the N-polar GaN film grown on C-plane sapphire and misoriented C-plane sapphire substrates by MOCVD

Gallium nitride (GaN) thin film of the nitrogen polarity (N-polar) was grown on C-plane sapphire and misoriented C-plane sapphire substrates respectively by metal-organic chemical vapor deposition (MOCVD). The misorientation angle is off-axis from C-plane toward M-plane of the substrates, and the angle is 2° and 4° respectively. The nitrogen polarity was confirmed by examining the images of the scanning electron microscope before and after the wet etching in potassium hydroxide (KOH) solution. The morphology was studied by the optical microscope and atomic force microscope. The crystalline quality was characterized by the X-ray diffraction. The lateral coherence length, the tilt angle, the vertical coherence length, and the vertical lattice-strain were acquired using the pseudo-Voigt function to fit the X-ray diffraction curves and then calculating with four empirical formulae. The lateral coherence length increases with the misorientation angle, because higher step density and shorter distance between adjacent steps can lead to larger lateral coherence length. The tilt angle increases with the misorientation angle, which means that the misoriented substrate can degrade the identity of crystal orientation of the N-polar GaN film. The vertical lattice-strain decreases with the misorientation angle. The vertical coherence length does not change a lot as the misorientation angle increases and this value of all samples is near to the nominal thickness of the N-polar GaN layer. This study helps to understand the influence of the misorientation angle of misoriented C-plane sapphire on the morphology, the crystalline quality, and the microstructure of N-polar GaN films.

Investigation on the Effects of Grain Boundary on Deformation Behavior of Bicrystalline Pillar by Crystal Plasticity Finite Element Method

A dislocation density–grain boundary interaction scheme coupled with the dislocation density-based crystalline plasticity finite element method has been established and used to investigate the deformation behavior of bicrystalline pillars with the same grain boundary misorientation angle but different crystal orientations. It is found that the angle between the activated slip systems, which is determined by the crystal orientations, rather than the grain boundary misorientation angle, influences the interactions between the plastic slip and the grain boundary, which further influence the heterogeneous deformation of bicrystalline specimens.

Deformation-induced Japan twinning in quartz during incipient mylonitization

Many crystalline rocks of the continental crust contain coarse-grained quartz as a main mineral (e.g., granitoids). Incipient deformation of coarse quartz, which likely controls the accumulation of bulk strain in heterogeneously deformed crustal rock volumes, commonly develops microshear zones (MSZs) of localized recrystallization. At mid-crustal conditions, where quartz deformation is mostly accomplished by subgrain rotation recrystallization, grains of MSZs can show an abrupt change in crystallographic orientation (large misorientation angle) with respect to the host quartz that is still not fully understood. We analyzed MSZs (20–200 μm thick) from deformed coarse-grained (millimeter grain size) quartz veins in the Austroalpine Schobergruppe (Eastern Alps). Electron backscatter diffraction analysis reveals that the MSZs are characterized by a nearly 90° misorientation angle between the c-axes of the host and new grains, which also share one {m} and one {1122} pole, compatible with Japan twinning. This abrupt switch of the c-axis orientation can promote geometrical softening and shear localization. So far, Japan twinning has been interpreted as a growth feature. We show that deformation-induced twinning in quartz, including Japan and Dauphiné twinning, can play an important role in initiation of crystal-plastic deformation within the crust.

Experimental and modelling study of the grain refinement of Fe-30wt%Ni-Nb austenite model alloy subjected to severe plastic deformation process

This study addresses some aspects regarding a computer modelling based on three-dimensional Frontal Cellular Automata (FCA) for the simulation of ultrafine-grained (UFG) microstructure development in purpose-designed microalloyed austenite model alloy i.e. FCC structure. Proposed in the present study model is a step forward towards understanding the deformation and microstructure development mechanisms occurring during severe plastic deformation (SPD) processes with high accumulation of the plastic deformation effects in FCC structures. The analysed microalloyed austenite microstructures were developed due to SPD effects. Using the proposed computer model, based on three-dimensional FCA it has been shown that it is possible to predict some characteristics of the FCC microstructures such as the grain size and the distribution of the boundaries misorientation angle. These abilities were proved by the qualitative and quantitative comparisons of the modelling and SEM/EBSD results. The capabilities of the proposed model were tested using experimental results of the wire drawing processes. The paper presents the new original results of experimental studies of multi-staged MaxStrain technology with the microscopic investigation. Basing on data obtained from these studies, the dependencies of the evolution of grain structure and misorientation angle on the accumulative strain and cycle number were obtained in a form of approximation equations. The equations were implemented into the CA model, and MaxStrain technology was simulated. Comparison of the results obtained in experimental studies and simulations shows a satisfactory agreement. Industrial verification of the developed model as well shows a satisfactory agreement.

Effect of grain boundary and defect on mechanical properties of bicrystalline graphene

The effects of grain boundary (GB) and defect on the deformation behaviors of graphene under tension or compression in directions perpendicular ([Formula: see text]-axis) or parallel ([Formula: see text]-axis) to GB are investigated by molecular dynamics (MD) simulation. The results show that the bicrystalline graphene can sustain more load under tension along [Formula: see text]-axis than along [Formula: see text]-axis, and that regardless of tensile directions, the yield strength of bicrystalline graphene with high misorientation angle is higher than that with low angle. Furthermore, we found that the effect of GB on the deformation behavior of graphene under compression strain along [Formula: see text]-axis is more obvious than that along [Formula: see text]-axis.

The Effects of Grain Boundary Misorientation on the Mechanical Properties and Mechanism of Plastic Deformation of Ni/Ni3Al: A Molecular Dynamics Study

The effects of grain boundary misorientation angle (θ) on mechanical properties and the mechanism of plastic deformation of the Ni/Ni3Al interface under tensile loading were investigated using molecular dynamics simulations. The results show that the space lattice arrangement at the interface is dependent on grain boundary misorientations, while the interfacial energy is dependent on the arrangement. The interfacial energy varies in a W pattern as the grain boundary misorientation increases from 0° to 90°. Specifically, the interfacial energy first decreases and then increases in both segments of 0–60° and 60–90°. The yield strength, elastic modulus, and mean flow stress decrease as the interfacial energy increases. The mechanism of plastic deformation varies as the grain boundary misorientation angle (θ) increases from 0° to 90°. When θ = 0°, the microscopic plastic deformation mechanisms of the Ni and Ni3Al layers are both dominated by stacking faults induced by Shockley dislocations. When θ = 30°, 60°, and 80°, the mechanisms of plastic deformation of the Ni and Ni3Al layers are the decomposition of stacking faults into twin grain boundaries caused by extended dislocations and the proliferation of stacking faults, respectively. When θ = 90°, the mechanisms of plastic deformation of both the Ni and Ni3Al layers are dominated by twinning area growth resulting from extended dislocations.

A molecular dynamics study on the tribological behavior of molybdenum disulfide with grain boundary defects during scratching processes

The effect of grain boundary (GB) defects on the tribological properties of MoS2 has been investigated by molecular dynamics (MD) simulations. The GB defects-containing MoS2 during scratching process shows a lower critical breaking load than that of indentation process, owing to the combined effect of pushing and interlocking actions between the tip and MoS2 atoms. The wear resistance of MoS2 with GB defects is relevant to the misorientation angle due to the accumulation of long Mo-S bonds around the GBs. Weakening the adhesion strength between the MoS2 and substrate is an efficient way to improve the wear resistance of MoS2 with low-angle GBs.