Related papers: Advanced Characterization Methods for Crystals of …
We develop a materials descriptor based on the electronic density of states and investigate the similarity of materials based on it. As an application example, we study the Computational 2D Materials Database that hosts thousands of…
The in situ synchrotron high-energy X-ray powder diffraction (XRD) technique is highly utilized by researchers to analyze the crystallographic structures of materials in functional devices (e.g., battery materials) or in complex sample…
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…
The field of two-dimensional materials has been developing at an impressive pace, with atomically thin crystals of an increasing number of different compounds that have become available, together with techniques enabling their assembly into…
Materials representation plays a key role in machine learning based prediction of materials properties and new materials discovery. Currently both graph and 3D voxel representation methods are based on the heterogeneous elements of the…
Complex crystal structures are composed of multiple local environments, and how this type of order emerges spontaneously during crystal growth has yet to be fully understood. We study crystal growth across various structures and along…
We address the question of why larger, high symmetry crystals are mostly weak, ductile and statistically sub-critical, while smaller crystals with the same symmetry are strong, brittle and super-critical. We link it to another question of…
The structure of the densest crystal packings is determined for a variety of concave shapes in 2D constructed by the overlap of two or three disks. The maximum contact number per particle pair is defined and proposed as a useful means of…
Efficient heuristics have predicted many functional materials such as high-temperature superconducting hydrides, while inorganic structural chemistry explains why and how the crystal structures are stabilized. Here we develop the paired…
Significant developments in the field of additive manufacturing (AM) allowed the fabrication of complex microarchitectured components with varying porosity across different scales. However, due to the high complexity of this process, the…
Cryo-electron microscopy (cryo-EM) is an emerging experimental method to characterize the structure of large biomolecular assemblies. Single particle cryo-EM records 2D images (so-called micrographs) of projections of the three-dimensional…
Crystallization is a key step in macromolecular structure determination by crystallography. While a robust theoretical treatment of the process is available, due to the complexity of the system, the experimental process is still largely one…
Atomistic simulations have become a powerful tool in materials research due to the extremely fine spatial and temporal resolution provided by such techniques. In order to understand the fundamental principles which govern material behavior…
The success of the various secondary operations involved in the production of particulate products depends on the production of particles with a desired size and shape from a previous primary operation such as crystallisation. This is…
Optical properties of materials related to light absorption and scattering are explained by the excitation of electrons. The Bethe-Salpeter equation is the state-of-the-art approach to describe these processes from first principles (ab…
Circular dichroism (CD), induced by chirality, is an important tool for manipulating light or for characterizing morphology of molecules, proteins, crystals and nano-structures. CD is manifested over a wide size-range, from molecules to…
Crystalline nanoparticles of cadmium iodide where suspended in the amorphous matrix of antimony trisulphide. Both materials are layered structured and have large band-gaps however cadmium iodide exhibits polytypism, i.e. it exists in…
The analysis of defects and defect dynamics in crystalline materials is important for fundamental science and for a wide range of applied engineering. With increasing system size the analysis of molecular-dynamics simulation data becomes…
A new method for identifying crystalline phases in X-ray diffraction data has been proposed, which is especially useful for the study of multiphase materials (more than eight - ten phases) with a relatively low content (less than 1 - 3…
The aim of this study is to investigate systematic chemical differentiation of molecules in regions of high mass star formation. We observed five prominent sites of high mass star formation in HCN, HNC, HCO+, their isotopes, C18O, C34S and…