Related papers: FaVAD: A software workflow for characterisation an…

In complex crystals close to melting or at finite temperatures, different types of defects are ubiquitous and their role becomes relevant in the mechanical response of these solids. Conventional elasticity theory fails to provide a…

Significant progress in many classes of materials could be made with the availability of experimentally-derived large datasets composed of atomic identities and three-dimensional coordinates. Methods for visualizing the local atomic…

Chemical disorder, originating from the mixed occupation of crystallographic sites by multiple elements, is widespread in alloys, ceramics, and compositionally complex materials, where short- and long-range orderings can strongly influence…

Traditional materials discovery approaches - relying primarily on laborious experiments - have controlled the pace of technology. Instead, computational approaches offer an accelerated path: high-throughput exploration and characterization…

Identifying defect patterns in a wafer map during manufacturing is crucial to find the root cause of the underlying issue and provides valuable insights on improving yield in the foundry. Currently used methods use deep neural networks to…

Few-Shot Industrial Visual Anomaly Detection (FS-IVAD) comprises a critical task in modern manufacturing settings, where automated product inspection systems need to identify rare defects using only a handful of normal/defect-free training…

This paper deals with the solution of an inverse problem for the heat equation aimed at nondestructive evaluation of fractures. A fundamental step in any typical iterative inversion method, is the numerical solution of the underlying direct…

Modern Integrated-Circuit(IC) manufacturing introduces diverse, fine-grained defects that depress yield and reliability. Most industrial defect segmentation compares a test image against an external normal set, a strategy that is brittle…

Point defects play a crucial role in crystalline materials as they do not only impact the thermodynamic properties but are also central to kinetic processes. While they are necessary in thermodynamic equilibrium spontaneous defect formation…

Dislocations - linear defects within the crystal lattice of, e.g., metals - already have been directly observed and analyzed for nearly a century. While experimental characterization methods can nowadays reconstruct three-dimensional…

The MAterials Simulation Toolkit (MAST) is a workflow manager and post-processing tool for ab initio defect and diffusion workflows. MAST codifies research knowledge and best practices for such workflows, and allows for the generation and…

As the globalization of semiconductor design and manufacturing processes continues, the demand for defect detection during integrated circuit fabrication stages is becoming increasingly critical, playing a significant role in enhancing the…

Materials informatics offers a promising pathway towards rational materials design, replacing the current trial-and-error approach and accelerating the development of new functional materials. Through the use of sophisticated data analysis…

Phase invariants are important pieces of information about the atomic structures of crystals. There are several mathematical methods in X-ray crystallography to estimate phase invariants. The multi-wave diffraction phenomenon offers a…

In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the…

Currently, identification of crystallization pathways in polymers is being carried out using molecular simulation-based data on a preset cut-off point on a single order parameter (OP) to define nucleated or crystallized regions. Aside from…

Infrastructure managers must maintain high standards to ensure user satisfaction during the lifecycle of infrastructures. Surveillance cameras and visual inspections have enabled progress in automating the detection of anomalous features…

Crystalline phase structure is essential for understanding the performance and properties of a material. Therefore, this study identified and quantified the crystalline phase structure of a sample based on the diffraction pattern observed…

Electron microscopy is widely used to explore defects in crystal structures, but human detecting of defects is often time-consuming, error-prone, and unreliable, and is not scalable to large numbers of images or real-time analysis. In this…

I present a strategy for unsupervised manifold learning on local atomic environments in molecular simulations based on simple rotation- and permutation-invariant three-body features. These features are highly descriptive, generalize to…