Defect Topologies Research Articles

Identification analysis of defect topologies by self-attention based machine learning (Effect of the number of training data on identification accuracy)

Identification analysis of defect topologies by self-attention based machine learning (Effect of the number of training data on identification accuracy)

Application of level-set type topology optimization for defect topology identification analysis using hammering response data

In this study, we presented the defect identification analysis based on the level-set type topology optimization using hammering testing data. To simulate the oscillation behavior of concrete structure, the equation of motion in three dimensions is introduced as the governing equation. The performance function is defied by the time integral of the squared residual between the computed and observed displacements. The problem is to find the defect topologies so as to minimize the performance function. In the model with a small number of observation points, it was found that nonexistent defects disappeared by using the weighted sensitivity method. In addition, it was confirmed that the model with a large number of observation points did not show the same tendency as the model with a small number of observation points because the accuracy of defect identification increased as the number of observation points increased.

Numerical studies for defect topology identification based on the adjoint variable and the finite element methods

This paper describes the visualization of defect regions in a structure via hammering test that employs the level set type topology optimization based on the concept of the phase-field method. In this study, the residual between the calculated displacement and the observed displacement is defined as the performance function, with the identification problem of defect regions being formulated based on the adjoint variable and finite element methods. Numerical experiments were performed to investigate the effect of the regularization parameter, the number of observation point, the evaluation equation of convergence and the application of the weighted gradient. Consequently, it was found that the number, position and size of defect can be adjusted using the regularization parameter τ. In addition, it was seen that if the number of observation points and the evaluation equation in the iterative computation of topology update are appropriately given, the identified defect topology is close to the exact defect topology. Furthermore, it was found that defect topologies can be more accurately identified by applying weighted sensitivities.

Defect topology and annihilation by cooperative movement of atoms in neutron-irradiated graphite

Graphite has been used as neutron moderator or reflector in many nuclear reactors. The irradiation of graphite in a nuclear reactor results in a complex population of defects. Heating of the irradiated graphite at high temperatures results in annihilation of the defects with release of an unusually large energy, called the Wigner energy. From various experiments on highly irradiated graphite samples from CIRUS reactor at Trombay and ab-initio simulations, we have for the first time identified various 2-, 3- and 4-coordinated topological structures in defected graphite, and provided microscopic mechanism of defect annihilation on heating and release of the Wigner energy. The annihilation process involves cascading cooperative movement of atoms in two steps involving an intermediate structure. Our work provides new insights in understanding of the defect topologies and annihilation in graphite which is of considerable importance to wider areas of graphitic materials including graphene and carbon nanotubes.

In Situ Raman Spectroscopy as a Tool for Discerning Subtle Structural Differences between Commercial (Ce,Zr)O2-Based OSC Materials of Identical Composition

In situ Raman spectroscopy was used at temperatures in the 50–480 °C range under oxidizing (20% O2/He) and reducing (5% H2/He) flowing gas atmospheres to compare the spectra obtained for a series of industrial rare earth doped CexZr1−xO2−δ oxygen storage capacity (OSC) mixed metal oxide materials of identical at % composition, which were prepared by the same chemical synthesis route, in which one synthesis parameter of the aqueous chemistry was slightly varied. The Raman fingerprint of the anionic sublattice is very sensitive to O atom relocations within the bulk of the material matrix and to the pertinent defect topology in each case. A protocol of sequential Raman measurements and analysis was proposed to discern subtle differences between the oxygen vacancy and defect topologies of the examined materials. It can be concluded that for two materials under comparison for their structures, identical Raman spectra are obtained only if the procedures followed for their preparation are identical; a slight variation of one single parameter (e.g., in the aqueous chemistry stage) results in discernible differences in the Raman spectra. The proposed procedure can serve as a tool for proving or disproving infringement of IPR (Intellectual Property Rights) protected preparation methods of ceria-based mixed metal oxide materials.

High Entropy Alloys: Ready to Set Sail?

Over the past decade, high entropy alloys (HEAs) have transcended the frontiers of material development in terms of their unprecedented structural and functional properties compared to their counterpart conventional alloys. The possibility to explore a vast compositional space further renders this area of research extremely promising in the near future for discovering society-changing materials. The introduction of HEAs has also brought forth a paradigm shift in the existing knowledge about material design and development. It is in this regard that a fundamental understanding of the metal physics of these alloys is critical in propelling mechanism-based HEA design. The current paper highlights some of the critical viewpoints that need greater attention in the future with respect to designing mechanically and functionally advanced materials. In particular, the interplay of large compositional gradients and defect topologies in these alloys and their corresponding impact on overall mechanical response are highlighted. From the point of view of functional response, such chemistry vis-à-vis topology correlations are extended to novel class of nano-porous HEAs that beat thermal coarsening effects despite a high surface to volume ratio owing to retarded diffusion kinetics. Recommendations on material design with regards to their potential use in diverse applications such as energy storage, actuators, and as piezoelectrics are additionally considered.

Life-Cycle Modeling of Structural Defects via Computational Geometry and Time-Series Forecasting.

The evaluation of geometric defects is necessary in order to maintain the integrity of structures over time. These assessments are designed to detect damages of structures and ideally help inspectors to estimate the remaining life of structures. Current methodologies for monitoring structural systems, while providing useful information about the current state of a structure, are limited in the monitoring of defects over time and in linking them to predictive simulation. This paper presents a new approach to the predictive modeling of geometric defects. A combination of segments from point clouds are parametrized using the convex hull algorithm to extract features from detected defects, and a stochastic dynamic model is then adapted to these features to model the evolution of the hull over time. Describing a defect in terms of its parameterized hull enables consistent temporal tracking for predictive purposes, while implicitly reducing data dimensionality and complexity as well. In this study, two-dimensional (2D) point clouds analogous to information derived from point clouds were firstly generated over simulated life cycles. The evolutions of point cloud hull parameterizations were modeled as stochastic dynamical processes via autoregressive integrated moving average (ARIMA) and vectorized autoregression (VAR) and compared against ground truth. The results indicate that this convex hull approach provides consistent and accurate representations of defect evolution across a range of defect topologies and is reasonably robust to noisy measurements; however, assumptions regarding the underlying dynamical process play a significant the role in predictive accuracy. The results were then validated on experimental data from fatigue testing with high accuracy. Longer term, the results of this work will support finite element model updating for predictive analysis of structural capacity.

Modeling and Detectability of Full Open Gate Defects in FinFET Technology

FinFET technology is an attractive candidate for high-performance and power-efficient application and is currently used for several electronic products. FinFET technology incorporates new technologies in the manufacturing processes that may generate new defect topologies which need to be considered during test generation. This paper analyzes the electrical behavior of full open gate defects, i.e., a transistor gate with infinite resistance. It is shown that classical models, called single open (SO) and interconnect open (IO), that have been proposed in the past for CMOS technology are not sufficient in FinFET technology. The modern FinFET-based logic cells using multifin and multifinger design techniques give rise to new specific defect topologies called “subset full open gate defect.” The static and dynamic electrical behaviors of the two new topologies, subset SO (SOsub) and subset IO (IOsub), are analyzed, and the detectability of the defect in the context of Boolean testing and delay testing is derived. The detectability is analyzed taking into account process variation, temperature, and power supply control.

Coarse-grained treatment of the self-assembly of colloids suspended in a nematic host phase.

The complex interplay of molecular scale effects, nonlinearities in the orientational field and long-range elastic forces makes liquid-crystal physics very challenging. A consistent way to extract information from the microscopic, molecular scale up to the meso- and macroscopic scale is still missing. Here, we develop a hybrid procedure that bridges this gap by combining extensive Monte Carlo (MC) simulations, a local Landau-de Gennes theory, classical density functional theory, and finite-size scaling theory. As a test case to demonstrate the power and validity of our novel approach we study the effective interaction among colloids with Boojum defect topology immersed in a nematic liquid crystal. In particular, at sufficiently small separations colloids attract each other if the angle between their center-of-mass distance vector and the far-field nematic director is about 30°. Using the effective potential in coarse-grained two-dimensional MC simulations we show that self-assembled structures formed by the colloids are in excellent agreement with experimental data.

Chemical Descriptors of Yttria-Stabilized Zirconia at Low Defect Concentration: An ab Initio Study.

Yttria-stabilized zirconia (YSZ) is an important oxide ion conductor with applications in solid oxide fuel cells (SOFCs) and oxygen sensing devices. Doping the cubic phase of zirconia (c-ZrO2) with yttria (Y2O3) is isoelectronic, as two Zr(4+) ions are replaced by two Y(3+) ions, plus a charge compensating oxygen vacancy (Ovac). Typical doping concentrations include 3, 8, 10, and 12 mol %. For these concentrations, and all below 40 mol %, no phase with long-range order has been observed in either X-ray or neutron diffraction experiments. The prediction of local defect structure and the interaction between defects is therefore of great interest. This has not been possible to date as the number of possible defect topologies is very large and to perform reliable total energy calculations for all of them would be prohibitively expensive. Previous theoretical studies have only considered a selection of representative structures. In this study, a comprehensive search for low-energy defect structures using a combined classical modeling and density functional theory approach is used to identify the low-energy isolated defect structures at the dilute limit, 3.2 mol %. Through analysis of energetics computed using the best available Born-Mayer-Huggins empirical potential model, a point charge model, DFT, and a local strain energy estimated in the harmonic approximation, the main chemical and physical descriptors that correlate to the low-energy DFT structures are discussed. It is found that the empirical potential model reproduces a general trend of increasing DFT energetics across a series of locally strain relaxed structures but is unreliable both in predicting some incorrect low-energy structures and in finding some metastable structures to be unstable. A better predictor of low-energy defect structures is found to be the total electrostatic energy of a simple point charge model calculated at the unrelaxed geometries of the defects. In addition, the strain relaxation energy is estimated effectively in the harmonic approximation to the imaginary phonon modes of undoped c-ZrO2 but is found to be unimportant in determining the low-energy defect structures. These results allow us to propose a set of easily computed descriptors that can be used to identify the low-energy YSZ defect structures, negating the combinatorial complexity and number of defect structures that need to be considered.

Defect topologies in chiral liquid crystals confined to mesoscopic channels.

We present Monte Carlo simulations in the grand canonical and canonical ensembles of a chiral liquid crystal confined to mesochannels of variable sizes and geometries. The mesochannels are taken to be quasi-infinite in one dimension but finite in the two other directions. Under thermodynamic conditions chosen and for a selected value of the chirality coupling constant, the bulk liquid crystal exhibits structural characteristics of a blue phase II. This is established through the tetrahedral symmetry of disclination lines and the characteristic simple-cubic arrangement of double-twist helices formed by the liquid-crystal molecules along all three axes of a Cartesian coordinate system. If the blue phase II is then exposed to confinement, the interplay between its helical structure, various anchoring conditions at the walls of the mesochannels, and the shape of the mesochannels gives rise to a broad variety of novel, qualitative disclination-line structures that are reported here for the first time.

Solute-defect interactions in Al-Mg alloys from diffusive variational Gaussian calculations

Resolving atomic-scale defect topologies and energetics with accurate atomistic interaction models provides access to the nonlinear phenomena inherent at atomic length and time scales. Coarse graining the dynamics of such simulations to look at the migration of, e.g., solute atoms, while retaining the rich atomic-scale detail required to properly describe defects, is a particular challenge. In this paper, we present an adaptation of the recently developed ``diffusive molecular dynamics'' model to describe the energetics and kinetics of binary alloys on diffusive time scales. The potential of the technique is illustrated by applying it to the classic problems of solute segregation to a planar boundary (stacking fault) and edge dislocation in the Al-Mg system. Our approach provides fully dynamical solutions in situations with an evolving energy landscape in a computationally efficient way, where atomistic kinetic Monte Carlo simulations are difficult or impractical to perform.

Topological defects around a spherical nanoparticle in nematic liquid crystal: coarse-grained molecular dynamics simulations.

We consider the applicability of coarse-grained molecular dynamics for the simulation of defects in a nematic liquid crystal around a colloidal particle. Two types of colloids are considered, a soft colloid resembling a liquid crystal dendrimer or a similar macromolecule. In addition, a decorated colloid is used which could represent a gold nanoparticle with mesogen-modified surface. For both models we consider homeotropic and tangential anchoring. Precise control of the easy axis on the colloid's surface enables us to focus on specific planar arrangements in the case of a decorated colloid. The nematic phase is modelled explicitly via soft spherocylinders interacting through a potential, suggested by Lintuvuori and Wilson [J. Chem. Phys. 128, 044906 (2008)]. Properties of the nematic phase are studied by computing the Frank elastic constants. In addition, estimates for the nematic-isotropic transition and the coherence length allow us to establish a relation between energy and length scales with respect to experimental systems. Both models exhibit similar defect topologies, namely, that of a Saturn ring and a boojum-type of defect for homeotropic and tangential surface anchoring, respectively. In the decorated colloid model we tune the anchoring strength through the density of the mesogenic shell on the surface. We also found the biaxial boojum defect for the special case of longitudinal planar anchoring. The study demonstrates the potential of coarse-grained simulation methods for studying defects in liquid crystals.

Disclination lines at homogeneous and heterogeneous colloids immersed in a chiral liquid crystal.

In the present work we perform Monte Carlo simulations in the isothermal-isobaric ensemble to study defect topologies formed in a cholesteric liquid crystal due to the presence of a spherical colloidal particle. Topological defects arise because of the competition between anchoring at the colloidal surface and the local director. We consider homogeneous colloids with either local homeotropic or planar anchoring to validate our model by comparison with earlier lattice Boltzmann studies. Furthermore, we perform simulations of a colloid in a twisted nematic cell and discuss the difference between induced and intrinsic chirality on the formation of topological defects. We present a simple geometrical argument capable of describing the complex three-dimensional topology of disclination lines evolving near the surface of the colloid. The presence of a Janus colloid in a cholesteric host fluid reveals a rich variety of defect structures. Using the Frank free energy we analyze these defects quantitatively indicating a preferred orientation of the Janus colloid relative to the cholesteric helix.

Topology of nematic liquid crystal colloids confined to two dimensions

We present a brief overview of recent development in the field of nematic colloids with an emphasis on the topology of colloidal structures and recently discovered topologically nontrivial defect configurations. Nematic colloids are complex soft-matter systems, in which the topology of defects, induced by colloidal inclusions, can be controlled and varied locally by laser tweezers and other external fields. We discuss the role of elasticity driven colloidal interactions and demonstrate the importance of precise optical manipulation of topological defects for a targeted design of entangled structures. We conclude that the interplay between particle and defect topologies in liquid crystals provides an exciting journey to the burgeoning area of applied topology and opens several new directions in advanced engineering of soft materials.

Defect topologies in a nematic liquid crystal near a patchy colloid

Using isothermal-isobaric Monte Carlo simulations we investigate defect topologies due to a spherical colloidal particle immersed in a nematic liquid crystal. Defects arise because of the competition between the preferential orientation at the colloid's surface and the far-field director ̂n(0). Considering a chemically homogeneous colloid as a special case we observe the well-known surface and saturn ring defect topologies for weak and strong perpendicular anchoring, respectively; for homogeneous, strong parallel anchoring we find a boojum defect topology that has been seen experimentally [see P. Poulin and D. A. Weitz, Phys. Rev. E 57, 626 (1998)] but not in computer simulations. We also consider a heterogeneous, patchy colloid where the liquid-crystal molecules anchor either preferentially planar or perpendicular at the surface of the colloid. For a patchy colloid we observe a boojum ring defect topology in agreement with recent experimental studies [see M. Conradi, M. Ravnik, M. Bele, M. Zorko, S. Žumer, and I. Muševič, Soft Matter 5, 3905 (2009)]. We also observe two other novel defect topologies that have not been reported thus far neither experimentally nor theoretically.

Influence of defects on mechanical properties of bicrystal copper grain boundary interfaces

Defects play a key role in the determination of material properties, especially at small scales. The influence of several kinds of defects (point vacancies, line vacancies and cracks) on the deformation and fracture characteristics of a planar copper grain boundary interface with a 45° lattice misorientation is explored using molecular dynamics simulations and the embedded-atom method. Both tensile and shear modes of interfacial separation are considered. The results show that the crystalline defects can have a strong influence on the interfacial behaviours. The sensitivity of the mechanical properties of the interface to a defect type may be different under tension than under shear. It is found that some defect topologies can improve certain properties (e.g. strength and fracture strain) of the bicrystal interface system.

Defects in high- Tc superconductors after ion irradiation

Many irradiation experiments have been performed on high- T m superconductors (HTS) in order to study the influence of various defect topologies on superconducting properties. In most experiments columnar defects have been generated via the electronic energy loss. While the effects of these defects on flux pinning in HTS have been studied extensively, only little has been done to understand the mechanisms by which these defects are created. Some selected experimental observations that can provide valuable insight into these mechanisms will be presented and a short description of the most successful approach to model the defect formation in HTS, the ‘thermal-spike’ model will be given

Topology of twin junctions in epitaxial β-SiC

Abstract The island growth of β-SiC on vicinal (001) Si is studied by HREM and AFM. The initial nuclei have the morphology of tetragonal pyramids. Growth proceeds by a dendritic mechanism resulting in a large density of primary twins and stacking faults. The density of planar defects is reduced dramatically with increasing distance from the substrate. Mutual twin annihilation was studied taking into account interfacial connectivity principles developed recently. The secondary defects that are geometrically necessary for such a mechanism were identified. It has been shown that, for the formation of closed defect topologies, junction lines of planar defects are introduced. This has been verified using computer simulation of HREM images.

Logic testability of defective floating gate CMOS latches

The behaviour of a defective CMOS latch cell with floating gate defects is analysed in order to investigate the detection of these defects by logic testing. A large number (40%) of the defects will never be detectable by logic testing. Some of the remaining floating gate defects are also undetectable by logic testing, depending on their defect topologies. The need for other test methods such as IDDQ or delay testing is discussed.