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The quest for hard and tough transparent oxide glasses is at the core of glass science and technology. Aluminosilicate glasses exhibiting nanoscale phase separation emerge as promising candidates for such materials. Nevertheless, proper…
Development of reliable interatomic potentials is crucial for theoretical studies of relationship between chemical composition, structure and observable properties in glass-forming metallic alloys. Due to ambiguity of potential…
The phase diagram of model anisotropic particles with four attractive patches in a tetrahedral arrangement has been computed at two different values for the range of the potential, with the aim of investigating the conditions under which a…
The persistent problem posed by the glass transition is to develop a general atomic level description of a solidification process that is not associated with any change in the symmetry of the atomic structure. The answer proposed in this…
Prediction of stable crystal structures at given pressure-temperature conditions, based only on the knowledge of the chemical composition, is a central problem of condensed matter physics. This extremely challenging problem is often termed…
The kinetics of phase transition processes often governs the resulting material microstruc-ture. Using optical microscopy, we here investigate the formation and stabilization of a po-rous crystalline microstructure forming in low-salt…
We consider homogeneous crystallisation rates in confocal microscopy experiments on colloidal nearly hard spheres at the single particle level. These we compare with Brownian dynamics simuations by carefully modelling the softness in the…
The reformulation of the mode-coupling theory (MCT) of the liquid-glass transition which incorporates the element of metastability is applied to the hard-sphere system. It is shown that the glass transition in this system is not a sharp one…
Metals in amorphous state are promising for the use as structural materials due to their superior properties related to the absence of grain boundaries and dislocations.Obtaining the amorphous state requires quenching with a high cooling…
Surface oxidation processes are crucial for the functionality of Cu-based catalytic systems used for methanol synthesis, partial oxidation of methanol or the water-gas shift reaction. We assess the stability and population of the…
We use theory and simulations to investigate the existence of amorphous glassy states in ultrasoft colloids. We combine the hyper-netted chain approximation with mode-coupling theory to study the dynamic phase diagram of soft repulsive…
When liquids are cooled sufficiently rapidly below their melting temperature, they may bypass crystalization and, instead, enter a long-lived metastable supercooled state that has long been the focus of intense research. Although they…
We investigate the phase behavior of a single-component system in 3 dimensions with spherically-symmetric, pairwise-additive, soft-core interactions with an attractive well at a long distance, a repulsive soft-core shoulder at an…
Nucleation is an activated process in which the system has to overcome a free energy barrier in order for a first-order phase transition between the metastable and the stable phases to take place. In the liquid-to-solid transition the…
During the solidification of Al-Sm metallic glasses the evolution of the supercooled liquid atomic structure has been identified with an increasing population of icosahedral-like clusters with increasing Sm concentration. These clusters…
Metastable materials are abundant in nature and technology, showcasing remarkable properties that inspire innovative materials design. However, traditional crystal structure prediction methods, which rely solely on energetic factors to…
We simulate a strongly size-disperse hard-sphere fluid confined between two parallel, hard walls. We find that confinement induces crystallization into n-layered hexagonal lattices and a novel honeycomb-shaped structure, facilitated by…
The lack of thermal stability, originating from their metastable nature, has been one of the paramount obstacles that hinder the wide range of applications of metallic glasses. We report that the stability of a metallic glass can be…
The process of homogeneous crystal nucleation has been considered in a model liquid, where the interparticle interaction is described by a short-range spherical oscillatory potential. Mechanisms of initiating structural ordering in the…
Solidification control is crucial in manufacturing technologies, as it determines the microstructure and, consequently, the performance of the final product. Investigating the mechanisms occurring during the early stages of nucleation…