Related papers: Crystal growth rates in supercooled atomic liquid …
Crystal structure prediction algorithms have become powerful tools for materials discovery in recent years, however, they are usually limited to relatively small systems. The main challenge is that the number of local minima grows…
Crystal structure prediction is a long-standing challenge in materials science, with most data-driven methods developed for inorganic systems. This leaves an important gap for organic crystals, which are central to pharmaceuticals,…
Molecular dynamics simulations were used to quantify mechanically-induced structural evolution in nanocrystalline Al with an average grain size of 5 nm. A polycrystalline sample was cyclically strained at different temperatures, while a…
Polycrystalline Ba4NbIr3O12 has recently been shown to be a promising spin liquid candidate. We report an easy and reliable method to grow millimeter-sized single crystals of this trimer based spin liquid candidate material with the actual…
Atomistic simulations have become a powerful tool in materials research due to the extremely fine spatial and temporal resolution provided by such techniques. In order to understand the fundamental principles which govern material behavior…
The glass transition remains one of the great unsolved mysteries of contemporary condensed matter physics. When crystallization is bypassed by rapid cooling, a supercooled liquid, retaining amorphous particle arrangment, results. The…
The solidification of metallic droplets into powder particles involves a complex interplay between heat diffusion, surface tension, and geometric constraints. In confined, curved systems -- such as those encountered in atomisation,…
Crystal surfaces may undergo thermodynamical as well kinetic, out-of-equilibrium instabilities. We consider the case of mound and pyramid formation, a common phenomenon in crystal growth and a long-standing problem in the field of pattern…
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…
Understanding the pathways to crystallization during the deposition of a vapor phase on a cold solid substrate is of great interest in industry, e.g., for the realization of electronic devices made of crystallites-free glassy materials, as…
Studies of nucleation generally focus on the properties of the critical cluster, but the presence of defects within the crystal lattice means that the population of nuclei necessarily evolve through a distribution of pre-critical clusters…
It has been established empirically that the rate of addition of molecules to the crystal during crystal growth from the melt is proportional to exp(-|{\Delta}S_fus|/R) where {\Delta}S_fus is the entropy of fusion. Here we show that this…
In this work we perform computer simulations of the ice surface in order to elucidate the role of nitrogen in the crystal growth rates and crystal habits of snow in the atmosphere. In pure water vapor at temperatures typical of ice crystal…
We explore the crystallization in a colloidal monolayer on a structured template starting from a few-particle nucleus. The competition between the substrate structure and that of the growing crystal induces a new crystal growth scenario.…
A mathematical model to describe the growth of an arbitrarily large number of nanocrystals from solution is presented. First, the model for a single particle is developed. By non-dimensionalising the system we are able to determine the…
We review recent advances in the analytical and numerical modeling of the star formation rate in molecular clouds and discuss the available observational constraints. We focus on molecular clouds as the fundamental star formation sites,…
The collapse of dense cores with different metallicities is studied by hydrodynamical calculations coupled with detailed chemical and radiative processes. For this purpose, we construct a simple chemical network with non-equilibrium…
I examine a variety snow crystal growth experiments performed at temperatures near -2 C, as a function of supersaturation, background gas pressure, and crystal morphology. Although the different experimental data were obtained using quite…
The wear-driven structural evolution of nanocrystalline Cu was simulated with molecular dynamics under constant normal loads, followed by a quantitative analysis. While the microstructure far away from the sliding contact remains unchanged,…
Strain hardening is a key feature observed in many rocks deformed in the so-called ``semi-brittle'' regime, where both crystal plastic and brittle deformation mechanisms operate. Dislocation storage has long been recognised as a major…