相关论文: The Seven Deadly Sins: when computing crystal nucl…

Rigorous statistical methods for estimating thermonuclear reaction rates and nucleosynthesis are becoming increasingly established in nuclear astrophysics. The main challenge being faced is that experimental reaction rates are highly…

Studying the crystallization process of silicon is a challenging task since empirical potentials are not able to reproduce well the properties of both semiconducting solid and metallic liquid. On the other hand, nucleation is a rare event…

How much information do we need about a process' past to faithfully simulate its future? The statistical complexity is a prominent quantifier of structure for stochastic processes. Quantum machines, however, can simulate classical…

Accelerator-based neutrino oscillation experiments have the potential to revolutionise our understanding of fundamental physics, offering an opportunity to characterise charge-parity violation in the lepton section, to determine the…

Crucial to gaining control over crystallisation in multicomponent materials or accurately modelling rheological behaviour of magma flows is to understand the mechanisms by which crystal nuclei form. The microscopic nature of such nuclei,…

Quantitative phase analysis is one of the major applications of X-ray powder diffraction. The essential principle of quantitative phase analysis is that the diffraction intensity of a component phase in a mixture is proportional to its…

Nucleation of a new phase almost always starts at a surface. This surface is almost always assumed not to change with time. However, surfaces can roughen, partially dissolve and change chemically with time. Each of these irreversible…

The crystallization of a metastable melt is one of the most important non equilibrium phenomena in condensed matter physics, and hard sphere colloidal model systems have been used for several decades to investigate this process by…

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 dynamics of phase transitions plays a crucial r\^ole in the so-called interface between high energy particle physics and cosmology. Many of the interesting results generated during the last fifteen years or so rely on simplified…

The minimal memory required to model a given stochastic process - known as the statistical complexity - is a widely adopted quantifier of structure in complexity science. Here, we ask if quantum mechanics can fundamentally change the…

We review how phase-field models contributed to the understanding of various aspects of crystal nucleation including homogeneous and heterogeneous processes, and their role in microstructure evolution. We recall results obtained both by the…

Strongly first-order phase transitions, i.e., those with a large order parameter, are characterized by a considerable supercooling and high velocities of phase transition fronts. A very strong phase transition may have important…

Over recent years, molecular simulations have provided invaluable insights into the microscopic processes governing the initial stages of crystal nucleation and growth. A key aspect that has been observed in many different systems is the…

Kinetic rate factors of crystallization have a direct effect on formation and growth of an ordered solid phase in supercooled liquids and glasses. Using crystallizing Lennard-Jones liquid as an example, in the present work we perform a…

We study the nucleation of nearly-hard charged colloidal particles. We use Monte Carlo simulations in combination with free-energy calculations to accurately predict the phase diagrams of these particles and map them via the freezing…

Preprocessing forms an oft-neglected foundation for a wide range of statistical and scientific analyses. However, it is rife with subtleties and pitfalls. Decisions made in preprocessing constrain all later analyses and are typically…

Computational models in chemistry rely on a number of approximations. The effect of such approximations on observables derived from them is often unpredictable. Therefore, it is challenging to quantify the uncertainty of a computational…

We present a computer simulation study on the crystal nucleation process in suspensions of hard spheres, fully taking into account the solvent hydrodynamics. If the dynamics of collodial crystallization were purely diffusive, the crystal…

Numerical simulations of star cluster formation have advanced greatly during the past decade, covering increasingly massive gas clouds while accounting for more and more complex physics. In this review, I discuss the present state of the…