Related papers: Simulation of structural phase transitions by meta…
A spherical model of skeleton with junctions is investigated by Monte Carlo simulations. The model is governed by one-dimensional bending energy. The results indicate that the model undergoes a first-order transition separating the smooth…
Evolutionary crystal structure prediction proved to be a powerful approach for studying a wide range of materials. Here, we present a specifically designed algorithm for the prediction of the structure of complex crystals consisting of…
We discuss recent research on the phase transitions in cerium under pressure, including new experiments on the gamma-alpha transition, which indicate that it is a hidden structural phase transition.
The processes of radiation defects formation and evolution have been simulated in cubic dielectric crystals by the computational method of cellular automata. If suppose that the defects concentration as a parameter, which characterizes a…
This article first gives a concise introduction to quantum phase transitions, emphasizing similarities with and differences to classical thermal transitions. After pointing out the computational challenges posed by quantum phase…
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,…
Smectic liquid crystals vividly illustrate the subtle interplay of broken translational and orientational symmetries, by exhibiting defect structures forming geometrically perfect confocal ellipses and hyperbolas. Here, we develop and…
A review of the theoretical and computational aspects of plasma-wall transition is presented. The conditions for the existence of plasma sheaths in front of a solid surface are established. Various regimes are analyzed -collisionless and…
Simulations with an adaptive time-dependent bias, such as metadynamics, enable an efficient exploration of the conformational space of a system. However, the dynamic information of the system is altered by the bias. With infrequent…
A review on numerical simulations of galaxy formation is given. Different numerical methods to solve collisionless and gas dynamical systems are outlined and one particular simulation technique, Smoothed Particle Hydrodynamics, is discussed…
We describe a lattice Boltzmann algorithm to simulate liquid crystal hydrodynamics. The equations of motion are written in terms of a tensor order parameter. This allows both the isotropic and the nematic phases to be considered. Backflow…
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…
We present a theoretical framework for new structural metamaterials we refer to as liquid structures: a topology of bistable mechanisms made up of a high number of cells that are sub-mechanisms composed of pseudo-rigid links and joints. The…
Despite the fundamental importance of solid--solid transitions for metallurgy, ceramics, earth science, reconfigurable materials, and colloidal matter, the details of how materials transform between two solid structures are poorly…
This is an expository introduction, for a general mathematics audience, to the modeling of the fluid/solid phase transition and in particular to complications created by the discovery of quasicrystals. One goal is to elucidate certain…
Accurate molecular crystal structure prediction is a fundamental goal in academic and industrial condensed matter research and polymorphism is arguably the biggest obstacle on the way. We tackle this challenge in the difficult case of the…
All-atom simulations can provide molecular-level insights into the dynamics of gas-phase, condensed-phase and surface processes. One important requirement is a sufficiently realistic and detailed description of the underlying intermolecular…
We present a coupled atomistic-continuum method for the modeling of defects and interface dynamics of crystalline materials. The method uses atomistic models such as molecular dynamics near defects and interfaces, and continuum models away…
A Landau theory is presented for the structural transition of electrically stabilized colloidal crystals under shear. The model suggests that a structural transition from an ordered layered colloidal crystal into a disordered structure…
Many studies investigated the application of statistical mechanics to damage phenomena. However, so far the association of damage with statistical mechanics is far from completely developed. One of the most successful approaches maps the…