Related papers: Bayesian Inference for Polycrystalline Materials
The present study focuses on the optical properties of functionalized surfaces and how the surface geometry impacts them. Physical measurements of reflected light are required to understand the visual aspect of such surfaces. Bidirectional…
In this introductory review, we give an overview of the computational chemistry methods commonly used in the field of metal-organic frameworks (MOFs), to describe or predict the structures themselves and characterize their various…
The structure-property hypothesis says that the properties of all materials are determined by an underlying crystal structure. The main obstacle was the ambiguity of conventional crystal representations based on incomplete or discontinuous…
Crystal property prediction, governed by quantum mechanical principles, is computationally prohibitive to solve exactly for large many-body systems using traditional density functional theory. While machine learning models have emerged as…
Finding an optimal match between two different crystal structures underpins many important materials science problems, including describing solid-solid phase transitions, developing models for interface and grain boundary structures. In…
We introduce the Computational 2D Materials Database (C2DB), which organises a variety of structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around 1500 two-dimensional materials distributed over more than…
We report an interpretation method for deep learning models that allows us to handle high-dimensional spectral data in materials science. The proposed method uses feature extraction and clustering analysis to categorize materials into…
Polycrystalline materials have numerous applications due to their unique properties, which are often determined by the grain boundaries. Hence, quantitative characterization of grain as well as interface orientation is essential to optimize…
We introduce a computational method to optimize target physical properties in the full configuration space regarding atomic composition, chemical stoichiometry, and crystal structure. The approach combines the universal potential of the…
The process of scattering of fast charged particles in thin crystals is considered in the transitional range of thicknesses, between those at which the channeling phenomenon is not developed and those at which it is realized. The…
We demonstrate a strategy for simulating wide-range X-ray scattering patterns, which spans the small- and wide scattering angles as well as the scattering angles typically used for Pair Distribution Function (PDF) analysis. Such simulated…
This paper addresses the problem of identifying a lower dimensional space where observed data can be sparsely represented. This under-complete dictionary learning task can be formulated as a blind separation problem of sparse sources…
Electronic circular dichroism is an important optical phenomenon offering insights into chiral molecular materials. On the other hand, metal-organic frameworks (MOFs) are a novel group of crystalline porous thin-film materials that provide…
Crystalline materials, with symmetrical and periodic structures, exhibit a wide spectrum of properties and have been widely used in numerous applications across electronics, energy, and beyond. For crystalline materials discovery,…
Crystal structures can be viewed as assemblies of space-filling polyhedra, which play a critical role in determining material properties such as ionic conductivity and dielectric constant. However, most conventional crystal structure…
We compare the predictions of the dynamic structure factor (DSF) of ambient polycrystalline aluminium from time-dependent density functional theory (TDDFT) in the pair continuum regime to recent ultrahigh resolution x-ray Thomson scattering…
A fundamental challenge in materials design is linking building block attributes to crystal structure. Addressing this challenge is particularly difficult for systems that exhibit emergent order, such as entropy-stabilized colloidal…
Crystal structures can be simplified as a periodic point set that repeats across three-dimensional space along an underlying lattice. Traditionally, crystal representation methods characterize the structure using descriptors such as lattice…
With the aim of future applications in quantum mechanical embedding in extended systems such as crystals, we suggest a simple and computationally efficient method which enables construction of a set of nonorthogonal highly localized…
Diffusion-weighted magnetic resonance imaging allows for reconstruction of models for structural connectivity in the brain, such as fiber orientation distribution functions (ODFs) that describe the distribution, direction, and volume of…