相关论文: Thermal effects connected to crystallization dynam…
Mandelic acid is an enantiomer of interest in many areas, in particular for the pharmaceutical industry. One of the approaches to produce enantiopure mandelic acid is through crystallization from an aqueous solution. We propose in this…
Given the multitude of growth habits, pronounced sensitivity to ambient conditions and wide range of scales involved, snowflake crystals are one of the most challenging systems to model. The present work focuses on the development and…
Temperature changes during the growth of lamellar polymer crystals give rise to steps on the surface of the crystals. It has recently been suggested that these steps could provide important insights into the mechanism of polymer…
Understanding the realization of thermal equilibrium through the thermalization process in a many-body system is a fundamental and complex scientific question, bridging thermodynamics and classical dynamics and connecting to a host of…
Lattice dynamical methods used to predict phase transformations in crystals typically deal with harmonic phonon spectra and are therefore not applicable in important situations where one of the competing crystal structures is unstable in…
Based on classical statistical thermodynamics, we develop a theoretical approach that provides new insight into how macroscopic and microscopic physical properties are bridged via crystal lattice for condensed mat- ters. We find that in…
We discuss the important aspects of synthesis and crystal growth of MgB2 under high pressure (P) and temperature (T) in Mg-B-N system, including the optimisation of P-T conditions for reproducible crystal growth, the role of liquid phases…
Interface energy and kinetic coefficient of crystal growth strongly depend on the face of the crystalline lattice. To investigate the kinetic anisotropy and velocity of different crystallographic faces we use the hyperbolic (modified) phase…
We have investigated the glassy behavior of a molecular crystal built up with chloroadamantane molecules. For a simple model of this molecule and a rigid fcc lattice a MD simulation was performed from which we obtained the dynamical…
Molecular Dynamics simulations have been performed on the orientationally disordered crystal chloroadamantane: a model system where dynamics are almost completely controlled by rotations. A critical temperature T_c = 225 K as predicted by…
Lattice kinetic equations incorporating the effects of external/internal force fields via a shift of the local fields in the local equilibria, are placed within the framework of continuum kinetic theory. The mathematical treatment reveals…
We present a coarse molecular-dynamics (CMD) approach for the study of stress-induced structural transformations in crystals at finite temperatures. The method relies on proper choice of a coarse variable (order parameter, observable),…
The viscosity of glass-forming liquids increases by many orders of magnitude if their temperature is lowered by a mere factor of 2-3 [1,2]. Recent studies suggest that this widespread phenomenon is accompanied by spatially heterogeneous…
While uniform temperature has no effect on equilibrium properties of hard-core systems, its gradient might substantially change their behaviour. In particular, in hard-disk system subject to temperature difference $\Delta T$ disks are…
We present a phase-field crystal (PFC) model for solidification that accounts for thermal transport and a temperature-dependent lattice parameter. Elasticity effects are characterized through the continuous elastic field computed from the…
In the framework of the suggested in [arxiv:1803.08247 [cond-mat.mtrl-sci]] statistical theory of the equilibrium flow stress, including yield strength, ${\sigma}_y$, of polycrystalline materials under quasi-static (in case of tensile…
In this work, we study the crystalline nuclei growth in glassy systems focusing primarily on the early stages of the process, at which the size of a growing nucleus is still comparable with the critical size. On the basis of molecular…
We present a quantitative finite temperature analysis of a recent experiment with Bose-Fermi mixtures in optical lattices, in which the dependence of the coherence of bosons on the inter-species interaction was analyzed. Our theory…
We study thermal processes in infinite harmonic crystals having a unit cell with arbitrary number of particles. Initially particles have zero displacements and random velocities, corresponding to some initial temperature profile. Our main…
Phase separation in a complex fluid with lamellar order has been studied in the case of cold thermal fronts propagating diffusively from external walls. The velocity hydrodynamic modes are taken into account by coupling the…