Related papers: Matching Crystal Structures Atom-to-Atom
Crystallization is a fundamental process in materials science, providing the primary route for the realization of a wide range of new materials. Crystallization rates are also considered to be useful probes of glass-forming ability. At the…
In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…
Crystal structure design is important for the discovery of new highly functional materials because crystal structure strongly influences material properties. Crystal structures are composed of space-filling polyhedra, which affect material…
Recent developments of imaging techniques enable researchers to visualize materials at the atomic resolution to better understand the microscopic structures of materials. This paper aims at automatic and quantitative characterization of…
In this thesis I discuss combinatorial optimization problems, from the statistical physics perspective. The starting point are the motivations which brought physicists together with computer scientists and mathematicians to work on this…
The geometry and structure of an interface ultimately determines the behavior of devices at the nanoscale. We present a generic method to determine the possible lattice matches between two arbitrary surfaces and to calculate the strain of…
In this paper, a technique for constructing quasiperiodic structures is suggested, which allows one by the assigned matching to restore the atoms density distribution formula of a corresponding quasicrystal. The algorithm to restore the…
Predicting phase stabilities of crystal polymorphs is central to computational materials science and chemistry. Such predictions are challenging because they first require searching for potential energy minima and then performing arduous…
We investigate one-dimensional periodic chains of alternate type of particles interacting through mirror symmetric potentials. The optimality of the equidistant configuration at fixed density -- also called crystallization -- is shown in…
Entropy alone can self-assemble hard particles into colloidal crystals of remarkable complexity whose structures are the same as atomic and molecular crystals, but with larger lattice spacings. Although particle-based molecular simulation…
The ionic bonding across the lattice and ordered microscopic structures endow crystals with unique symmetry and determine their macroscopic properties. Unconventional crystals, in particular, exhibit non-traditional lattice structures or…
Crystal structures are characterised by repeating atomic patterns within unit cells across three-dimensional space, posing unique challenges for graph-based representation learning. Current methods often overlook essential periodic boundary…
Atomic structure analysis of crystalline materials is a paramount endeavor in both chemical and material sciences. This sophisticated technique necessitates not only a solid foundation in crystallography but also a profound comprehension of…
The traditional display of elements in the periodic table is convenient for the study of chemistry and physics. However, the atomic number alone is insufficient for training statistical machine learning models to describe and extract…
We present n-1 different embeddings of string polytopes of type A. We characterize their compatibility with the crystal structure on the string polytopes, and formulate a conjecture describing how to obtain n-1 different atomic…
Efficiently and accurately determining the symmetry is a crucial step in the structural analysis of crystalline materials. Existing methods usually mindlessly apply deep learning models while ignoring the underlying chemical rules. More…
The geometric optimization of crystal structures is a procedure widely used in Chemistry that changes the geometrical placement of the particles inside a structure. It is called structural relaxation and constitutes a local minimization…
Recent advances in classical density functional theory are combined with stochastic process theory and rare event techniques to formulate a theoretical description of nucleation, including crystallization, that can predict nonclassical…
The identification of materials with exceptional properties is an essential objective to enable technological progress. We propose the application of \textit{Quality-Diversity} algorithms to the field of crystal structure prediction. The…
Evaluating the (dis)similarity of crystalline, disordered and molecular compounds is a critical step in the development of algorithms to navigate automatically the configuration space of complex materials. For instance, a structural…