Related papers: Local Structure of Functional Solids
Collective excitations in magnetic materials can be investigated by means of inelastic neutron scattering. We show that this experimental method gives access to the complete spectrum of magnetic fluctuations through the energy- and…
The concept of local polaritons is used to describe optical properties of mixed crystals in the frequency region of their {\it restrahlen} band. It is shown that this concept allows for a physically transparent explanation of the presence…
In this work the effect of amorphous substrate on crystallization is addressed. By performing Monte-Carlo simulations of solid on solid models we explore the effect of the disorder on crystal growth. The disorder is introduced via local…
This paper presents a set of general strategies for the analysis of structure in amorphous materials and a general approach to assessing the utility of a selected structural description. Measures of structural diversity and utility are…
Atom arrangement plays a critical role in determining material properties. It is, therefore, essential for materials science and engineering to identify and characterize distinct atom configurations. Currently, crystal structures can be…
Materials with coupled or competing order parameters display highly tunable ground states, where subtle perturbations reveal distinct electronic and magnetic phases. These phases generally are underpinned by complex crystal structures, but…
The study of granular crystals, metamaterials that consist of closely packed arrays of particles that interact elastically, is a vibrant area of research that combines ideas from disciplines such as materials science, nonlinear dynamics,…
By investigating the crystalline structure of ground-state orthorhombic SrRuO$_3$, we present a benchmark study of some of the most popular density functional theory (DFT) approaches from the local density approximation (LDA),…
Disordered solids, straddling the solid-fluid boundary, lack a comprehensive continuum mechanical description. They exhibit a complex microstructure wherein multiple meta-stable states exist. Deforming disordered solids induces particles…
The primary distinction between solid and liquid phases is mechanical rigidity, with liquids having a disordered atomic structure that allows flow. While melting is a common phase transition, its microscopic mechanisms still remain unclear.…
Solid solution effects on the strength of the finest nanocrystalline grain sizes are studied with molecular dynamics simulations of different Cu-based alloys. We find evidence of both solid solution strengthening and softening, with trends…
In this paper, we'll hunt for ordered crystal structures that may be stable, and that would explain the brittleness of electrical steel. I.e we wish to find crystals with negative formation energy, if it turns out that these structures are…
This study investigates the molecular-level self-assembly behavior of seven functionalized diamondoids, examining how diverse substituents influence structural organization, thermal stability, and aggregate morphology. Using a combination…
Discontinuous changes in the electronic structure upon infinitesimal changes to the Hamiltonian are demonstrated. Remarkably, these are revealed in one and two electron molecular systems if the realm of the nuclear charge is extended to be…
Metal-organic frameworks are a novel family of chemically diverse materials, which are of interest across engineering, physics, chemistry, biology, and medicine-based disciplines. Since the development of the field in its current form more…
A number of methods are discussed which may serve for a treatment of electron correlations in solids. When the electron correlations are relatively weak like in semiconductors or a number of ionic crystals one may start from a…
We introduce a field theoretic formalism enabling the direct study of dislocation and interstitial dynamics. Explicit expressions for the energies of such defects are given. We provide links to earlier numerical, discrete elastic, time…
In metallic nanoparticles, the cluster geometric structures control the particle's electronic band structure, polarizability, and catalytic properties. Analyzing the structural properties is a complex problem; the structure of an assembled…
One of the central problems of the liquid-glass transition is whether there is a structural signature that can qualitatively distinguish different dynamic behaviors at different degrees of supercooling. Here, we propose a novel structural…
Despite the fundamental importance of solid--solid transitions for metallurgy, ceramics, earth science, reconfigurable materials, and colloidal matter, the details of how materials transform between two solid structures are poorly…