Related papers: MultiShifter: software to generate structural mode…

The fracture of highly deformable soft materials is of great practical importance in a wide range of technological applications, emerging in fields such as soft robotics, stretchable electronics and tissue engineering. From a basic physics…

Accurately determining the crystallographic structure of a material, organic or inorganic, is a critical primary step in material development and analysis. The most common practices involve analysis of diffraction patterns produced in…

This tutorial review presents an overview of the basic theoretical aspects of two-dimensional (2D) crystals. We revise essential aspects of graphene and the new families of semiconducting 2D materials, like transition metal dichalcogenides…

Strain engineering is widely used in material science to tune the (opto-)electronic properties of materials and enhance the performance of devices. Two-dimensional atomic crystals are a versatile playground to study the influence of strain,…

Bilayer crystals, formed by stacking monolayers of two-dimensional (2D) crystals, create interlayer potentials that govern excitonic phenomena but are constrained by their fixed covalent lattices. Replacing one layer with an atomically thin…

Transmission electron diffraction is a powerful and versatile structural probe for the characterization of a broad range of materials, from nanocrystalline thin films to single crystals. With recent developments in fast electron detectors…

A survey is presented of the dynamic features of non-itinerant off-center defects in crystals, such as rotation-like reorientation of isolated species by either impurity or host ions. The occurrence of off-center displacements in…

While the microscopic structure of defected solid crystalline materials has significant impact on their physical properties, efficient and accurate determination of a given polycrystalline microstructure remains a challenge. In this paper…

Scaling laws are typically fit using a family of models with a narrow range of frozen hyperparameter choices. In this work we study scaling laws using multiple architectural shapes and hyperparameter choices, highlighting their impact on…

Common wisdom asserts that bound excitons cannot form in high-dimensional (d>1) metallic structures because of their overwhelming screening and unavoidable resonance with nearby continuous bands. Strikingly, here we illustrate that this…

Crystal structures are indispensable across various domains, from batteries to solar cells, and extensive research has been dedicated to predicting their properties based on their atomic configurations. However, prevailing Crystal Structure…

We provide a minimal continuum model for mesoscale plasticity, explaining the cellular dislocation structures observed in deformed crystals. Our dislocation density tensor evolves from random, smooth initial conditions to form self-similar…

Two-dimensional (2D) layered materials hosting dislocations have attracted considerable research attention in recent years. In particular, screw dislocations can result in a spiral topology and an interlayer twist in the layered materials,…

We investigate the influence of curvature and topology on crystalline wrinkling patterns in generic elastic bilayers. Our numerical analysis predicts that the total number of defects created by adiabatic compression exhibits universal…

Two-dimensional crystals, single sheets of layered materials, often show distinct properties desired for optoelectronic applications, such as larger and direct band gaps, valley- and spinorbit effects. Being atomically thin, the low amount…

Momentum space transformations for incommensurate 2D electronic structure calculations are fundamental for reducing computational cost and for representing the data in a more physically motivating format, as exemplified in the…

This study addresses ductile fracture of single grains in metals by modeling of the formation and propagation of transgranular cracks. A proposed model integrates gradient extended hardening, phase-field modeling for fracture, and crystal…

Inverse design of inorganic crystals, in which structures are generated to satisfy a target property while preserving diversity and physical plausibility, remains more demanding than ab initio generation, as property conditioning can…

In a density-imbalanced bilayer Wigner crystal, where the ratio of electron densities in separate layers deviates slightly from unity, defects spontaneously form in one or both layers in the ground state of the system. Due to quantum…

The phase field fracture method has emerged as a promising computational tool for modelling a variety of problems including, since recently, hydrogen embrittlement and stress corrosion cracking. In this work, we demonstrate the potential of…