Related papers: Kob-Andersen model crystal structure: genetic algo…
Geometrical constructions, such as the tangent construction on the molar free energy for determining whether a particular composition of a solution, is stable, are related to similar tangent constructions on the orientation-dependent…
In this article we describe the crystallization conjecture. It states that, in appropriate physical conditions, interacting particles always place themselves into periodic configurations, breaking thereby the natural translation-invariance…
The ability to reliably predict the structures and stabilities of a molecular crystal and its polymorphs without any prior experimental information would be an invaluable tool for a number of fields, with specific and immediate applications…
We study numerically the crystallization of a hard-sphere mixture with 8\% polydispersity. Although often used as a model glass former, for small system sizes we observe crystallization in molecular dynamics simulations. This opens the…
Molybdenum borides were studied theoretically using first-principles calculations, empirical total energy model and global optimization techniques to determine stable crystal structures. Our calculations reveal the structures of known Mo-B…
A theory of structure is formulated for systems of many structureless classical particles with stable local interactions in Euclidean space. Such systems are shown to have their structure in thermodynamic equilibrium determined exactly by a…
The discovery of new materials using crystal structure prediction (CSP) based on generative machine learning models has become a significant research topic in recent years. In this paper, we study invariance and continuity in the generative…
Under sufficient permanent random covalent bonding, a fluid of atoms or small molecules is transformed into an amorphous solid network. Being amorphous, local structural properties in such networks vary across the sample. A natural order…
Interest in high-entropy inorganic compounds originates from their ability to stabilize cations and anions in local environments that rarely occur at standard temperature and pressure. This leads to new crystalline phases in many-cation…
The dynamics of glass formation in monatomic and binary liquids are studied numerically using a microscopic field theory for the evolution of the time-averaged atomic number density. A stochastic framework combining phase field crystal free…
We report the experimental observation of a square crystalline phase in a vibrated binary mixture of spherical grains. This structure spontaneously forms from a disordered state, consistently with predictions obtained in an equilibrium…
Quasi-crystals are aperiodic structures that present crystallographic properties which are not compatible with that of a single unit cell. Their revolutionary discovery in a metallic alloy, less than three decades ago, has required a full…
The prediction of material structure from chemical composition has been a long-standing challenge in natural science. Although there have been various methodological developments and successes with computer simulations, the prediction of…
Colloidal self-assembly -- the spontaneous organization of colloids into ordered structures -- has been considered key to produce next-generation materials. However, the present-day staggering variety of colloidal building blocks and the…
Motivated by recent experiments on colloidal systems with competing attractive and repulsive interactions, we simulate a two-dimensional system of colloids with competing interactions that can undergo fragmentation. In the absence of any…
The crystal structure of boron is unique among chemical elements, highly complex, and imperfectly known. Experimentalists report the beta-rhombohedral (black) form is stable over all temperatures from absolute zero to melting. However,…
We use computer simulations to investigate the static properties of a simple glass-forming fluid in which the positions of a finite fraction of the particles has been frozen in. By probing the equilibrium distribution of the overlap between…
Colloidal particles dispersed in liquid crystals can form new materials with tunable elastic and electro-optic properties. In a periodic `blue phase' host, particles should template into colloidal crystals with potential uses in photonics,…
The results of modeling of radiation defects formation and evolution on the surface and in the volume of a crystal are presented in this article. Statistical properties are calculated for the investigated system. It is revealed that defects…
Generative models are revolutionizing materials discovery by enabling inverse design-direct generation of structures from desired properties. However, existing approaches often struggle to ensure inherent stability and symmetry while…