Interstitial fractionalization and spherical crystallography

Finding the ground states of identical particles packed on spheres has relevance for stabilizing emulsions and has a venerable history in the literature of theoretical physics and mathematics. Theory and experiment have confirmed that defects such as disclinations and dislocations are an intrinsic part of the ground state. Here we discuss the remarkable behavior of vacancies and interstitials in spherical crystals. The strain fields of isolated disclinations forced in by the spherical topology literally rip interstitials and vacancies apart, typically into dislocation fragments that combine with the disclinations to create small grain-boundary scars. The fractionalization is often into three charge-neutral dislocations, although dislocation pairs can be created as well. We use a powerful, freely-available computer program to explore interstitial fractionalization in some detail, for a variety of power-law pair potentials. We investigate the dependence on initial conditions and the final state energies, and compare the position dependence of interstitial energies with the predictions of continuum elastic theory on the sphere. The theory predicts that, before fragmentation, interstitials are repelled and vacancies are attracted from 5-fold disclinations. We also use vacancies and interstitials to study low-energy states in the vicinity of "magic numbers" that accommodate regular icosadeltahedral tessellations.     

Atomic scale modelling of the cores of dislocations in complex materials part 2: applications

In an accompanying article, we have described a methodology for the simulation of dislocations in structurally complex materials. We illustrate the applicability of this method through studies of screw dislocations in a structurally simple ionic ceramic (MgO), a molecular ionic mineral (forsterite, Mg2SiO4), a semi-ionic zeolite (siliceous zeolite A) and a covalent molecular crystalline material (the pharmaceutical, orthorhombic paracetamol-II). We focus on the extent of relaxation and the structure of the dislocation cores and comment on similarities and points of disparity between these materials. It is found that the magnitude of the relaxation varies from material to material and does not simply correlate with the magnitude of the principal elastic constants in an easily predictable fashion, or with the size of the cohesive lattice energy or length of the Burgers vector, which emphasises the need to model the non-linear forces and atomic structure of the core.     

Investigation of the dislocation of natural fibres by Fourier-transform infrared spectroscopy

Dislocations were thought the weakest link in natural fibres which had negative effects on the tensile strength of the fibres. This paper presents a systematic approach to examine the dislocations in hemp fibres firstly by optical microscopy (OM) and field emission scanning electron microscopy (FE-SEM) for the morphologies of the dislocations and then by X-ray diffraction (XRD) and Fourier transform infrared spectroscopy (FTIR) for the crystallinity index and hydrogen bonds and main chemical compositions of the dislocation regions in hemp fibres. The results showed that (i) dislocations resulted in fibril distortion and intensified amorphous features of hemp fibres; (ii) crystallinity index reduced from 48.4% examined by FTIR and 56.0% by XRD determination for hemps without dislocations to 41.3% for the dislocation regions; (iii) the FT-IR spectra showed much higher absorbance of hemp fibres without dislocations which was two times that of dislocation regions across the whole range of wavenumbers; (iv) deconvolving spectra in O-H stretching region showed a lower number of hydrogen bonds, weaker inter- and intra-molecular hydrogen bonding in the dislocation regions, indicating a possible decrease in the tensile strength of hemp fibres; (v) the FT-IR spectra indicated the removal of the hemicelluloses in dislocation regions and hence possible loss of lignin because of disappearing the bands at 1368 cm⁻¹, 1363 cm⁻¹ and 1506 cm⁻¹; (vi) the spectra in fingerprint region gave rise to the ratio of syringyl (S)/guaiacyl (G) of 0.9 in dislocation regions which was lower than that (1.1) of hemp without dislocation, this means a significant reduction of lignin content and a higher cellulose content in the dislocation regions.     

A preliminary evaluation of the functional significance of alpha-1-acid glycoprotein glycosylation on wound healing

The laying down of collagen and fibrous tissue is a key process in wound healing, however excessive collagen (and glycoprotein) deposition causes hypertrophic and keloid scars, eg after burns. Collagen synthesis is increased in these scars compared with normal healing, as is collagenase activity, which controls the degradation pathway of collagen. The processes of wound healing are inextricably linked to those of the acute-phase response (APR): alpha-1-acid glycoprotein (AGP), a plasma glycoprotein that undergoes both an increase in concentration and an alteration in its glycosylation pattern during the APR. This study determined that AGP isolated from the plasma of burns patients was of an increased concentration and altered glycosylation pattern compared with normal plasma and was capable of directly interacting with type I collagen. It also had a profound effect on both collagen fibril formation and collagenase activity, to a degree dependent upon the percentage body surface area burned. Additionally, the results obtained provided the basis for predicting the formation of hypertrophic scars.     

Effects of botulinum toxin type a on collagen deposition in hypertrophic scars

A recent study reported that Botulinum toxin type A (BTXA) could inhibit the growth of hypertrophic scars and improve their appearance. However, the mechanism of BTXA's action on hypertrophic scars is still unknown. Some in vitro studies had shown BTXA could alleviate hypertrophic scars by acting on the biological behavior of fibroblasts, but there are few in vivo experiments, especially animal model experiments, supporting these findings. The aim of the study reported herein was to investigate the effect of BTXA on collagen deposition on hypertrophic scars in a rabbit ear model and partially clarify the mechanism of BTXA on the hypertrophy of scars. The rabbit hypertrophic scar model was used and eight rabbits were employed. BTXA was injected into the hypertrophic scar tissue of one ear; and the other ear in the same rabbit was the control without BTXA injection. The scar thickness and deposition of collagen was examined through immune histochemistry including haematoxylin and eosin (H&E) and Masson trichrome staining. The thicknesses of hypertrophic scars in the BTXA treatment group were obviously lower than in the control groups (P < 0.01). H&E and Masson staining showed that collagen fibers were stained blue. Compared with the treatment group, the collagen fibers were thicker and the arrangement of collagen fibers were disordered in the control group. This study used the rabbit ear model of hypertrophic scars to assess the effects of BTXA on scar hypertrophy. The application of BTXA may be useful for inhibiting hypertrophic scars.     

Photothermochemical process in ammonium perchlorate crystals: II

The influence of phase transition (PT) on the process of thermal development of a latent image arising after X-ray and uv irradiation of ammonium perchlorate (AP) crystals has been studied. Despite the production of a large number of new dislocations accompanying PT, it essentially does not influence the thermal development: The developed image does not smear at PT, remaining as clear as before it. By comparing mirror-symmetric surfaces of cleavage planes of AP crystals, it has been shown that at doses of X-ray and uv irradiation sufficient for obtaining an image, no production of new dislocations was observed in AP crystals. It is suggested that latent image arises due to formation during irradiation of chlorine oxidic products of radiolysis: ClO₃, ClO₂, and ClO as well as the corresponding ions ClO^?, ClO^?₂, and ClO^?₃, i.e., initiators of AP low-temperature decomposition.     

Screw dislocations in GaN grown by different methods.

A study of screw dislocations in hydride-vapor-phase-epitaxy (HVPE) template and molecular-beam-epitaxy (MBE) overlayers was performed using transmission electron microscopy (TEM) in plan view and in cross section. It was observed that screw dislocations in the HVPE layers were decorated by small voids arranged along the screw axis. However, no voids were observed along screw dislocations in MBE overlayers. This was true both for MBE samples grown under Ga-lean and Ga-rich conditions. Dislocation core structures have been studied in these samples in the plan-view configuration. These experiments were supported by image simulation using the most recent models. A direct reconstruction of the phase and amplitude of the scattered electron wave from a focal series of high-resolution images was applied. It was shown that the core structures of screw dislocations in the studied materials were filled. The filed dislocation cores in an MBE samples were stoichiometric. However, in HVPE materials, single atomic columns show substantial differences in intensities and might indicate the possibility of higher Ga concentration in the core than in the matrix. A much lower intensity of the atomic column at the tip of the void was observed. This might suggest presence of lighter elements, such as oxygen, responsible for their formation.     

Super‐Resolution Microscopy Reveals Shape and Distribution of Dislocations in Single‐Crystal Nanocomposites

With their potential to offer new properties, single crystals containing nanoparticles provide an attractive class of nanocomposite materials. However, to fully profit from these, it is essential that we can characterise their 3D structures, identifying the locations of individual nanoparticles, and the defects present within the host crystals. Using calcite crystals containing quantum dots as a model system, we here use 3D stochastic optical reconstruction microscopy (STORM) to locate the positions of the nanoparticles within the host crystal. The nanoparticles are shown to preferentially associate with dislocations in a manner previously recognised for atomic impurities, rendering these defects visible by STORM. Our images also demonstrate that the types of dislocations formed at the crystal/substrate interface vary according to the nucleation face, and dislocation loops are observed that have entirely different geometries to classic misfit dislocations. This approach offers a rapid, easily accessed, and non‐destructive method for visualising the dislocations present within crystals, and gives insight into the mechanisms by which additives become occluded within crystals.     

Energetics of screw dislocations in smectic A liquid crystals

We derive the self-energy of a single screw dislocation in smectic A liquid crystals allowing for bend curvature in the bulk. For the core region two models are investigated: a nematic one including bend and twist curvature and an isotropic one including surface curvature energy. The former is energetically favourable. For both models the interaction force between two parallel screw dislocations is zero within the linear theory. Taking into account non-linearities perturbatively, an interaction potential is obtained, which is proportional to the logarithm of the distance of the screw dislocations.     

利用Kelvin探针力显微镜研究纳米尺度下n-AlGaN/GaN薄膜的表面电荷性质

本论文利用真空KFM技术研究了纳米尺度下n-AlGaN/GaN薄膜的表面电荷性质并对其进行了定量测量,结果发现n-AlGaN/GaN薄膜的表面位错均为电活性的受主型表面态,所捕获电荷的区域远远大于表面位错的大小,其最大表面接触电势差达到了590mV。在光的照射下,n-AlGaN/GaN薄膜的表面电荷发生了明显的光生电荷重新分布现象     

Effect of Cationic Valence State on Formation of Defects inCrystal of Thallium Hydrogen Phthalate（TAP）

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Molecular Dynamics Studies of Dislocations in CdTe Crystals from a New Bond Order Potential

Cd(1-x)Zn(x)Te (CZT) crystals are the leading semiconductors for radiation detection, but their application is limited by the high cost of detector-grade materials. High crystal costs primarily result from property nonuniformity that causes low manufacturing yield. Although tremendous efforts have been made in the past to reduce Te inclusions/precipitates in CZT, this has not resulted in an anticipated improvement in material property uniformity. Moreover, it is recognized that in addition to Te particles, dislocation cells can also cause electric field perturbations and the associated property nonuniformities. Further improvement of the material, therefore, requires that dislocations in CZT crystals be understood and controlled. Here, we use a recently developed CZT bond order potential to perform representative molecular dynamics simulations to study configurations, energies, and mobilities of 29 different types of possible dislocations in CdTe (i.e., x = 1) crystals. An efficient method to derive activation free energies and activation volumes of thermally activated dislocation motion will be explored. Our focus gives insight into understanding important dislocations in the material and gives guidance toward experimental efforts for improving dislocation network structures in CZT crystals.     

Modelling the kinetics of solute segregation to partial dislocations for isothermal microcalorimetric evaluations

A model is proposed to describe the kinetics of solute segregation to partial dislocations in solid solutions of cold-rolled alloys. The case when half edge and half screw dislocations are present is considered. The model gives account of the kinetic behaviour observed in a deformed Cu-19 at% Al alloy where two unknown processes could be assessed during calorimetric isothermal experiments. The faster process corresponds to segregation to screw dissociated dislocations while the slower one corresponds to segregation to edge dissociated dislocations. Experimental activation energies, larger for edge dislocations, are close to that for pipe diffusion along the partials corrected by pinner binding energy terms. It is also predicted that segregation occurs faster as the dislocation density is increased. A quantitative comparison of experimental results with model predictions is given.The authors would like to thank the Fondo de Desarrollo Científico y Tecnológico (FONDECYT) for financial support through Project 1950566, and the Institute de Investigaciones y Ensayes de Materiales (IDIEM), Facultad de Ciencias Físicas y Matemticas, Universidad de Chile, for the facilities provided for this research.     

Defects in polydiacetylene single crystals. II. Dislocations in pTS

The structure of single crystals of a substituted diacetylene polymer (pTS) has been investigated by using transmission electron microscopy. It has been found that edge dislocations with Burgers vector parallel to the chain direction are present at a density of up to 10¹³ m^?2. It is suggested that the dislocations may be present first of all in the monomer crystals and become locked into the monomer structure during polymerization. It has been found that the dislocations have a tendency to line up in rows perpendicular to the chain direction and when the density of the dislocations in a row is sufficiently high a small?angle grain boundary can be formed. A possible structure for the dislocations on a molecular level is suggested and the effect of the presence of the dislocations upon the polymerization behavior, mechanical properties, and electric properties is discussed.     

Atom movement on a dislocated surface

The standard picture of growth at a screw dislocation assumes that the movement of adatoms on a dislocation loop is the same as on an ideal plane. We have examined this proposition by investigating the movement of a single tungsten adatom on a W(110) plane intersected by a screw dislocation. Surprisingly enough, adatom movement was entirely different than on a normal (110) plane: the overall diffusivity was higher, and the mobility varied with the location of the adatom relative to the dislocation core. This study demonstrates that surface transport is strongly affected in the vicinity of dislocations.     

Dynamic pipe diffusion of impurities through crystal-gas and crystal-liquid interfaces

An overviewis presented of experimental and theoretical studies of a new phenomenon, namely, dynamical pipe diffusion (DPD), i.e., penetration of atoms and molecules from the environment along nucleated and moving dislocations into the surface layer of plastically strained crystalline solids. The DPD phenomenon is considered on both a phenomenological and microscopic level. The experimental work covered involves the observation of DPD and an investigation of its main features for materials of different structures deformed in model media-liquid and gaseous helium (T=0.5 -300K) and heavy water (T=300K). It was shown mass-spectrometrically that these media penetrate to a depth of a few microns into the surface layers of the crystals studied. The athermal nature of the DPD is discussed, experimental data are presented on the surface strenght and dislocation structure of crystal surface layers, bearing the specific features of the dislocation multiplication close to the surface and on the penetration of the atoms of the medium into the surface layer of the material along moving dislocations. Theoretical studies of the mechanism responsible for the transport of foreign atoms from the surface into the bulk of the crystal via kinks on moving dislocations are presented within both the continual and microscopic approaches. A molecular-dynamic computer simulation was carried out for bcc crystals. A study was made of the core configuration of the dislocations (edge, screw, single and double kinks on them), and their configuration and energy characteristics determined. An analysis is made of the interaction of these dislocation cores with the point defects (self-interstitials, vacancies, foreign interstitial atoms). The conditions required for the impurity transport by moving dislocations are formulated. The DPD phenomenon is considered as a new method of introducing impurities into of introducing impurities into the surface layer of solids and of controlled variation of the physical-mechanical properties of their surface layers through deformation in a medium of a given composition.     

Modelling solute segregation to partial dislocations for DSC evaluations

A general model is discussed for assessing the energy release due to the pinning of solute atoms to partial dislocations. The present approach discloses the influence of dislocation character distributions on the magnitude of this energy. In order to test its validity in Cu-Al alloys, differential scanning calorimetry (DSC) evaluations associated with the different peaks involved during linear heating were performed employing both cold worked and quenched materials. Dislocation densities were calculated from recrystallization traces. On the basis of this model it was concluded that the observed energy difference between the deformed and the quenched materials during the exothermic peak designated as Stage 2 corresponds to the pinning process. It was also concluded that nearly equal number of edge and screw dislocations are present in the dislocation configuration of deformed alloys. Nevertheless, it is proposed that dislocation-induced order might also occur as a consequence of enhanced solute concentration around the partials.The authors would like thank the Fondo de Desarrollo Científico y Tecnológico (FONDECYT) of financial support through Project 1950566, and the Instituto de Investigaciones y Ensayes de Materiales, Facultad de Ciencias Físicas y Matemáticas, Universidad de Chile, for the facilities provided for this research.     

Facile and mild solution synthesis of Cu2O nanowires and nanotubes driven by screw dislocations

We report a green synthesis of Cu(2)O nanowires and nanotubes in aqueous solution by reducing Cu(2+) to Cu(+) with glucose or fructose via Fehling's reaction. The screw dislocation-driven growth of Cu(2)O nanowires and nanotubes is confirmed by imaging the dislocation contrast, the Eshelby twist associated with dislocations and the spontaneously formed hollow nanotubes.     

Effect of the surface energy state on the dynamics of dislocations in ionic crystals

The effect of the surface state and boundary physicochemical conditions on the starting stresses and dynamics of near-surface dislocations in lithium fluoride and sodium chloride crystals has been investigated by the method of prick dislocation rosettes arising in alkali halide single crystals upon microindentation. It has been shown that crystals with ionic bonds are characterized by a surface energy (potential) barrier that hinders the movement of near-surface dislocations and influences their starting stresses in crystal lattices.     

Ab-Initio MRD-CI calculations for breaking a chemical bond in a molecule in a crystal or other solid environment. II.H3C—NO2 decomposition of nitromethane in a nitromethane crystal with voids

Recently we extended our strategy for MRD-CI (multireference double excitation-configuration interaction) calculations based on localized/local orbitals and an “effective” CI Hamiltonian for molecular decompositions of large molecules to breaking a chemical bond in a molecule in a crystal or other solid environment. Our technique involves solving a quantum chemical ab-initio SCF explicitly for a system of a reference molecule surrounded by a number of other molecules in the multipole environment of more distant neighbors. The resulting canonical molecular orbitals are then localized and the localized occupied and virtual orbitals in the region of interest are included explicitly in the MRD-CI with the remainder of the occupied localized orbitals being folded into an “effective” CI Hamiltonian. The MRD-CI calculations are carried out for breaking a bond in the reference molecule. This method is completely general. The space treated explicitly quantum chemically and the surrounding space can have voids, defects, deformations, dislocations, impurities, dopants, edges and surfaces, boundaries, etc. We previously applied this procedure successfully to the H₃C? NO₂ bond dissociation of nitromethane in a nitromethane crystal with extensive testing of the number of molecules that have to be included explicitly in the SCF and how many molecules have to be represented by more distant multipoles. The results indicated that it took more energy to dissociate the H₃C? NO₂ bond when the nitromethane molecule was in the crystal than it did to dissociate that bond in the free nitromethane molecule. In this present study we have investigated the effect of voids (both in the nitromethane molecules treated explicitly in the SCF and those in the environment represented by multipoles) on the calculated H₃C? NO₂ bond dissociation energies.