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Understanding the physics of structurally and chemically complex transition-metal oxide and polyanionic materials such as those used for battery electrodes is challenging, even at the level of pristine compounds. Yet these materials are…

Over the past two decades, 2D materials have rapidly evolved into a diverse and expanding family of material platforms. Many members of this materials class have demonstrated their potential to deliver transformative impact on fundamental…

Twisted and rope-like assemblies of filamentous molecules are common and vital structural elements in cells and tissue of living organisms. We study the intrinsic frustration occurring in these materials between the two-dimensional…

Materials are often heterogeneous at various length scales, with variations in grain structure, defects, and composition which has a strong influence on the emergent macroscopic plastic behavior. In particular, heterogeneities lead to…

We investigate fracture toughness of architected interfaces and their ability to maintain structural integrity and provide stable damage propagation conditions beyond the failure load. We propose theoretical and numerical frameworks to…

Ultrafast electron diffraction/microscopy technique enables us to investigate the nonequilibrium dynamics of crystal structures in the femtosecond-nanosecond time domain. However, the electron diffraction intensities are in general…

We examine the interdependence of structural and electronic properties of two substituted pyrene crystals by means of combined spectroscopic probes and density-functional theory calculations. One derivative features n-hexyl side groups,…

In order to allow different software applications, in constant evolution, to interact and exchange data, flexible file formats are needed. A file format specification for different types of content has been elaborated to allow communication…

Most AI-for-Materials research to date has focused on ideal crystals, whereas real-world materials inevitably contain defects that play a critical role in modern functional technologies. The defects break geometric symmetry and increase…

Two-dimensional (2D) materials have attracted significant interest due to their tunable physical properties when stacked into homo- and hetero-structures. Twisting adjacent layers introduces moir\'{e} patterns that strongly influence the…

Transforming planar mesoscale devices into precise 3-D architectures is vital for next-generation flexible electronics, implants, and adaptive optics, yet wafer-based manufacturing to free-standing 3-D structures remain elusive. We…

Mechanical and elastic properties of materials are among the most fundamental quantities for many engineering and industrial applications. Here, we present a formulation that is efficient and accurate for calculating the elastic and bending…

Twistronics is an emerging and captivating field in condensed matter physics and material science. However, accurately and efficiently calculating the electronic structures of twisted systems remains a significant challenge. To address…

Environmentally assisted cracking phenomena are widespread across the transport, defence, energy and construction sectors. However, predicting environmentally assisted fractures is a highly cross-disciplinary endeavour that requires…

Strain, both naturally occurring and deliberately engineered, can have a considerable effect on the structural and electronic properties of 2D and layered materials. Uniaxial or biaxial heterostrain modifies the stacking arrangement of…

In this review, we present recent works on materials whose common point is the presence of electronic bands of very low dispersion, called "flat bands", which are due to specific atomic order effects without electron interactions. These…

This work outlines a diffuse interface method for the study of fracture and fragmentation in ductile metals at high strain-rates in Eulerian finite volume simulations. The work is based on an existing diffuse interface method capable of…

Dynamical structural defects exist naturally in a wide variety of solids. They fluctuate temporally, and hence can deteriorate the performance of many electronic devices. Thus far, the entities of such dynamic objects have been identified…

Hydrogen enhanced cracking is one of the many failure mechanisms in metals depending on the corrosive environment. In the presented work, a multiscale constitutive model has been presented for hydrogen enhanced intergranular cracking in…

Atomic defects underpin the properties of van der Waals materials, and their understanding is essential for advancing quantum and energy technologies. Scanning transmission electron microscopy is a powerful tool for defect identification in…