Related papers: Crystal-Structure Matches in Solid-Solid Phase Tra…
Crystal-structure match (CSM), the atom-to-atom correspondence between two crystalline phases, is used extensively to describe solid-solid phase transition (SSPT) mechanisms. However, existing computational methods cannot account for all…
Finding an optimal match between two different crystal structures underpins many important materials science problems, including describing solid-solid phase transitions, developing models for interface and grain boundary structures. In…
We propose a mathematical description of crystal structure: underlying translational periodicity together with the distinct atomic positions up to the symmetry operations in the unit cell. It is consistent with the international table of…
The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…
Skyrmion crystals are the field configurations which minimize the energy per baryon in the infinitely large topological charge sector of the Skyrme model, at least for sufficiently high density. They are, therefore, an important tool to…
Using continuum based simulations we show that a rich variety of skyrmion liquid crystal states can be realized in the presence of a periodic obstacle array. As a function of the number of skyrmions per obstacle we find hexagonal, square,…
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…
The identification of orientation relationships (ORs) plays a crucial r\^ole in the understanding of solid phase transformations. In steels, the most common models of ORs are the ones by Nishiyama-Wassermann (NW) and Kurdjumov-Sachs (KS).…
Atomic-level modeling performed at large scales enables the investigation of mesoscale materials properties with atom-by-atom resolution. The spatial complexity of such cross-scale simulations renders them unsuitable for simple human visual…
Crystal structure prediction (CSP), which aims to predict the three-dimensional atomic arrangement of a crystal from its composition, is central to materials discovery and mechanistic understanding. However, given the composition in a unit…
Asymptotics-based configuration-interaction (CI) methods [G. Friesecke and B. D. Goddard, Multiscale Model. Simul. 7, 1876 (2009)] are a class of CI methods for atoms which reproduce, at fixed finite subspace dimension, the exact…
We review the existing mathematical models which describe physicochemical mechanisms capable of producing a symmetry-breaking transition to a state in which one chirality dominates the other. A new model is proposed, with the aim of…
Two-dimensional colloidal suspensions exposed to periodic external fields exhibit a variety of molecular crystalline phases. There two or more colloids assemble at lattice sites of potential minima to build new structural entities, referred…
The ability to understand the atomistic mechanisms that occur in the solid phase transition is of crucial importance in materials research. To investigate the displacive phase transition at the atomic scale, we have implemented a numerical…
A cascade of phase transitions from square to hexagonal lattice is studied in 2D system of particles interacting via core-softened potential. Due to the presence of two length-scales of repulsion, different local configurations with four,…
The existence of approximately 30 noncentrosymmetric metals (NCSM) suggests a contraindication between crystal structures without inversion symmetry and metallic behavior. Those containing oxygen are especially scarce. Here we propose and…
We present a unifying description for the martensitic transformation of steel that accounts for important experimentally observable features of the transformation namely, the Neumann bands, the interfacial (habit) plane between the…
We investigate the ground state crystalline structure of nuclear matter in the $\omega$-meson variant of the Skyrme model. After minimizing energy with respect to variations of both the Skyrme field and the period lattice, we find four…
Nuclear Magnetic Resonance (NMR) spectroscopy is particularly well-suited to determine the structure of molecules and materials in powdered form. Structure determination usually proceeds by finding the best match between experimentally…
Non-Hermiticity appears ubiquitously in various open classical and quantum systems and enriches classification of topological phases. However, the role of nonsymmorphic symmetry, crystalline symmetry accompanying fractional lattice…