Related papers: Unsupervised topological learning approach of crys…
In this work, we use large-scale molecular dynamics simulations coupled to free energy calculations to identify for the first time a limit of stability (spinodal) and a change in the nucleation mechanism in aqueous NaCl solutions. This is a…
Phase transitions are the macroscopic manifestation of microscopic processes that drive a system towards a new state. The detailed evolution of these processes, particularly in abrupt phase transitions, are currently not fully understood.…
We introduce structural heterogeneity, a new topological characteristic for semi-ordered materials that captures their degree of organisation at a mesoscopic level and tracks their time-evolution, ultimately detecting the order-disorder…
Nucleation is considered near the pseudospinodal in a one-dimensional $\phi^4$ model with a non-conserved order parameter and long-range interactions. For a sufficiently large system or a system with slow relaxation to metastable…
Ultrasoft colloids typically do not spontaneously crystallize, but rather vitrify, at high concentrations. Combining in-situ rheo-SANS experiments and numerical simulations we show that shear facilitates crystallization of colloidal star…
Simulations of nematic-isotropic transition of liquid crystals in two dimensions are performed using an O(2) vector model characterised by non linear nearest neighbour spin interaction governed by the fourth Legendre polynomial $P\_4$. The…
Systems with long-range interactions when quenced into a metastable state near the pseudo-spinodal exhibit nucleation processes that are quite different from the classical nucleation seen near the coexistence curve. In systems with…
Life on Earth depends upon the dissolution of ionic salts in water, particularly NaCl. However, an atomistic scale understanding of the process remains elusive. Simulations lend themselves conveniently to studying dissolution since they…
The phenomenon of solidification of a substance from its liquid phase is of the greatest practical and theoretical importance, and atomistic simulations can provide precious information towards its understanding and control. Unfortunately,…
The crystal nucleation from liquid in most cases is too rare to be accessed within the limited timescales of the conventional molecular dynamics (MD) simulation. Here, we developed a "persistent embryo" method to facilitate crystal…
Prediction and discovery of new materials with desired properties are at the forefront of quantum science and technology research. A major bottleneck in this field is the computational resources and time complexity related to finding new…
Machine learning techniques have been shown to be effective to recognize different phases of matter and produce phase diagrams in the parameter space interested, while they usually require prior labeled data to perform well. Here, we…
We study the critical phenomena of the dynamical transition from a metastable state to a stable state in the model of first-order phase transition via two different triggering mechanisms. Three universal stages during the fully nonlinear…
We study numerically the crystallization process in a supersaturated suspension of repulsive colloidal particles driven by simple shear flow. The effect of the shear flow on crystallization is two-fold: while it suppresses the initial…
A phase eld approach is developed to model wetting and heterogeneous crystal nucleation of an undercooled pure liquid in contact with a sharp wall. We discuss various choices for the boundary condition at the wall and determine the…
In 1897 Ostwald formulated his step rule for formation of the most stable crystal state for a system with crystal polymorphism. The rule describes the irreversible way a system converts to the crystal with lowest free energy. But in fact…
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…
Transition out of a topological phase is typically characterized by discontinuous changes in topological invariants along with bulk gap closings. However, as a clean system is geometrically punctured, it is natural to ask the fate of an…
The early stage evolution of local atomic structures in a multicomponent metallic glass during its crystallization process has been investigated via molecular dynamics simulation. It is found that the initial thermal stability and earliest…
Experimental quantum simulators have become large and complex enough that discovering new physics from the huge amount of measurement data can be quite challenging, especially when little theoretical understanding of the simulated model is…