相关论文: Simulation of structural phase transitions by meta…

While biological crystallization processes have been studied on the microscale extensively, models addressing the mesoscale aspects of such phenomena are rare. In this work, we investigate whether the phase-field theory developed in…

Crystals arise as the result of the breaking of a spatial translation symmetry. Similarly, translation symmetries can also be broken in time so that discrete time crystals appear. Here, we introduce a method to describe, characterize, and…

This paper explores the connection between dynamical system properties and statistical physics of ensembles of such systems. Simple models are used to give novel phase transitions; particularly for finite N particle systems with many…

The molecular simulations solve the equation of motion of molecular systems, making 3D shapes of molecules four-dimensional by adding the time coordinate. These methods have a great potential in drug discovery because they can realistically…

This paper introduces a new structural phase field crystal (PFC) type model that expands the PFC methodology to a wider class of structurally complex crystal structures than previously possible. Specifically, our new approach allows for…

We compare two recently proposed methods for the characterization of phase transitions in small systems. The usefulness of these techniques is evaluated for the case of structural transition in alanine-based peptides.

In this talk, after a short phenomenological introduction on glasses, I will describe some recent progresses that have been done in glasses using the replica method in the definition and in the evaluation of the configurational entropy (or…

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…

Reliable and robust methods of predicting the crystal structure of a compound, based only on its chemical composition, is crucial to the study of materials and their applications. Despite considerable ongoing research efforts, crystal…

We consider a sharp interface kinetic model of phase transitions accompanied by elastic strain, together with its phase-field realization. Quantitative results for the steady-state growth of a new phase in a strip geometry are obtained and…

Review paper on computer simulations of the structure of amorphous silica.

Phase transition is a central topic in condensed matter physics, all the time. In this paper, as a general representative of phase transition, the Cu crystallization is discussed. And some physical quantities is defined to…

Crystal structures are characterised by repeating atomic patterns within unit cells across three-dimensional space, posing unique challenges for graph-based representation learning. Current methods often overlook essential periodic boundary…

We present a review on the study of metastable silicon, primarily focusing mainly on the aspects of liquid-liquid transition, critical point and phase behaviour, structural and dynamic properties of liquid phase as well as crystal…

Monte Carlo techniques play a central role in statistical mechanics approaches for connecting macroscopic thermodynamic and kinetic properties to the electronic structure of a material. This paper describes the implementation of Monte Carlo…

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…

Micrometre sized colloidal particles can be viewed as large atoms with tailorable size, shape and interactions. These building blocks can assemble into extremely rich structures and phases, in which the thermal motions of particles can be…

Atom arrangement plays a critical role in determining material properties. It is, therefore, essential for materials science and engineering to identify and characterize distinct atom configurations. Currently, crystal structures can be…

The simulation methods for the channeling phenomena in GeV/TeV energy range in ideal or distorted crystal lattices are discussed. Monte Carlo predictions for feed-out and feed-in rates, dislocation dechanneling, and deflection efficiencies…

In recent experiments on sodium chloride clusters structural transitions between nanocrystals with different cuboidal shapes were detected. Here we presents results for the thermodynamics and dynamics of one of these clusters, (NaCl)35Cl-.…