Related papers: Unconventional phase selection in high-driven syst…
Crystallization of supersaturated liquids usually starts by heterogeneous nucleation. Mounting evidence shows that even homogeneous nucleation in simple liquids takes place in two steps; first a dense amorphous precursor forms, and the…
We propose a mean-field model to explore the equilibrium coupling between micelle aggregation and lattice choice in neutral copolymer and selective solvent mixtures. We find both thermotropic and lyotropic transitions from face-centered…
Y$_{0.9}$Gd$_{0.1}$Fe$_{2}$, which crystallizes in a C15 cubic structure, can absorb up to 5 H/f.u. and its pressure-composition isotherm displays a multiplateau behavior related to the existence of several hydrides with different crystal…
Relaxation phenomena in glasses can be related to jump processes between different minima of the potential energy in the configuration space. These transitions play a key role in the low temperature regime, giving rise to tunneling systems…
When we lower the temperature of a liquid, at some point we meet a first order phase transition to the crystal. Yet, under certain conditions it is possible to keep the system in its metastable phase and to avoid crystallization. In this…
We have carried out computer simulations of overcompressed suspensions of hard monodisperse ellipsoids and observed their crystallization dynamics. The system was compressed very rapidly in order to reach the regime of slow, glass-like…
A machine-learned interatomic potential for Ge-rich Ge$_x$Te alloys has been developed aiming at uncovering the kinetics of phase separation and crystallization in these materials. The results are of interest for the operation of embedded…
An algorithm for determining crystal structures from diffraction data is described which does not rely on the usual Fourier-space formulations of atomicity. The new algorithm implements atomicity constraints in real-space, as well as…
We computed the phase diagram for a system of model anisotropic particles with six attractive patches in an octahedral arrangement. We chose to study this model for a relatively narrow value of the patch width where the lowest-energy…
Due to high viscosity, glassy systems evolve slowly to the ordered state. Results of molecular dynamics simulation reveal that the structural ordering in glasses becomes observable over "experimental" (finite) time-scale for the range of…
Age hardening induced by the formation of (semi)-coherent precipitate phases is crucial for the processing and final properties of the widely used Al-6000 alloys. Early stages of precipitation are particularly important from the fundamental…
A novel method for crystal structure prediction, based on metadynamics and evolutionary algorithms, is presented here. This technique can be used to produce efficiently both the ground state and metastable states easily reachable from a…
Control of the crystallization process at the microscopic level makes it possible to generate the nanocrystalline samples with the desired structural and morphological properties, that is of great importance for modern industry. In the…
Controlled formation of porous silicon has been of primary importance for numerous landmark applications such as light emitting sources, sensors, actuators, drug delivery systems, and energy storage applications. Frequently explored methods…
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…
As a nontrivial solid state of matter, the glassy-crystal state embraces physical features of both crystalline and amorphous solids, where a long-range ordered periodic structure formed by the mass centers of constituent molecules…
We discuss the microscopic mechanisms by which low-temperature amorphous states, such as ultrastable glasses, transform into equilibrium fluids, after a sudden temperature increase. Experiments suggest that this process is similar to the…
We introduce a lattice spin model where frustration is due to multibody interactions rather than quenched disorder in the Hamiltonian. The system has a crystalline ground state and below the melting temperature displays a dynamic behaviour…
In recent work we revisited the phase diagram of hard ellipsoids of revolution (spheroids) by means of replica exchange Monte Carlo simulations. This was done by setting random initial configurations, and allows to confirm the formation of…
The glass transition in binary mixtures of star polymers is studied by mode coupling theory and extensive molecular dynamics computer simulations. In particular, we have explored vitrification in the parameter space of size asymmetry…