Related papers: Quantitative three-dimensional local order analysi…
The diffraction pattern of a single non-periodic compact object, such as a molecule, is continuous and is proportional to the square modulus of the Fourier transform of that object. When arrayed in a crystal, the coherent sum of the…
We present a method to constrain local charge multipoles within density-functional theory. Such multipoles quantify the anisotropy of the local charge distribution around atomic sites and can indicate potential hidden orders. Our method…
Herein, fundamentals of topology and symmetry breaking are used to understand crystallization and geometrical frustration in topologically close-packed structures. This frames solidification from a new perspective that is unique from…
Diffraction from a lattice of periodically spaced crystals is a topic of current interest because of the great development of self-organised superlattices (SL) of nanocrystals (NC). The self-organisation of NC into SL has theoretical…
Determining the atomic-level structure of crystalline solids is critically important across a wide array of scientific disciplines. The challenges associated with obtaining samples suitable for single-crystal diffraction, coupled with the…
Since the discovery of electron-wave duality, electron scattering instrumentation has developed into a powerful array of techniques for revealing the atomic structure of matter. Beyond detecting local lattice variations in equilibrium…
Optimizing the performance of organic solar cells (OSCs) hinges on a comprehensive understanding of their nanostructures, yet traditional characterization methods often fall short, delivering incomplete structural snapshots. We introduce…
Exploring the vast composition space of multi-component alloys presents a challenging task for both \textit{ab initio} (first principles) and experimental methods due to the time-consuming procedures involved. This ultimately impedes the…
Organic molecular crystals encompass a vast range of materials from pharmaceuticals to organic optoelectronics and proteins to waxes in biological and industrial settings. Crystal defects from grain boundaries to dislocations are known to…
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…
Phase separation of sequence-disordered liquid crystalline polymers, a promising class of technological and biological relevance, is studied by field theory, and thermodynamic mechanisms responsible for orientational ordering observed in…
The exceptional combination of strength and ductility in multi-component alloys is often attributed to the interaction of dislocations with the various solute atoms in the alloy. To study these effects on the mechanical properties of such…
Recent interest in structure solution and refinement using electron diffraction (ED) has been fuelled by its inherent advantages when applied to crystals of sub-micron size, as well as a better sensitivity to light elements. Currently, data…
Soft materials often display complex behaviors that transition through apparent solid- and fluid-like regimes. While a growing number of microscale simulation methods exist for these materials, reduced-order models that encapsulate the…
High entropy alloys present a new class of disordered metals which hold promising prospects for the next generation of materials and technology. However, much of the basic physics underlying these robust, multifunctional materials -- and…
Polycrystalline materials, such as metals, are comprised of heterogeneously oriented crystals. Observed crystal orientations are modelled as a sample from an orientation distribution function (ODF), which determines a variety of material…
It has become increasingly clear that a full understanding of the physics of electrons in disordered systems requires an approach in which both disorder and interactions are taken into account. Work on small numbers of electrons has…
A powerful approach to analysing quantum systems with dimensionality $d>1$ involves adding a weak coupling to an array of one-dimensional (1D) chains. The resultant quasi-one-dimensional (q1D) systems can exhibit long-range order at low…
The development of new materials typically involves a process of trial and error, guided by insights from past experimental and theoretical findings. The inverse design approach for soft-matter systems has the potential to optimize specific…
Computer modeling of formation of the one-dimensional and three-dimensional monatomic nanostructures by the method of atom-atom potentials was done. The arrangement of atoms was defined on the basis of the energy minimum. Our calculations…