Related papers: Explicit temperature coupling in phase-field cryst…
Neutron powder diffraction studies of the crystal and magnetic structures of the magnetocaloric compound Mn1.1Fe0.9(P0.8Ge0.2) have been carried out as a function of temperature, applied magnetic field, and pressure. The data reveal that…
Amorphization during severe plastic deformation has been observed in various crystalline materials, yet its underlying mechanisms remain poorly understood. This study introduces a novel phase-field model at the mesoscale, integrating…
Active soft matter frequently shows motility-induced phase separation (MIPS), where self-propelled particles condensate into clusters with an inner liquid-like structure. Such activity may also result in motility-induced crystallization…
Crystalline defects critically influence material properties, necessitating accurate simulation methods. Existing approaches, from atomic-scale configurations to continuum elasticity, face inherent limitations in modeling…
The inherent inconsistency in identifying the phase field in the phase field crystal Theory with the material mass and, simultaneously, with material distortion is discussed. In its current implementation, elastic relaxation in the phase…
We investigate the phase behaviour of a two-dimensional colloidal model system of ultra-soft particles on a substrate which varies periodically along one spatial direction. Our calculations are based on mean-field density functional theory…
When a stable phase is adjacent to a metastable phase with a planar interface, the stable phase grows. We propose a stochastic lattice model describing the phase growth accompanying heat diffusion. The model is based on an energy-conserving…
We use the phase-field-crystal (PFC) method to investigate the equilibrium premelting and nonequilibrium shearing behaviors of $[001]$ symmetric tilt grain boundaries (GBs) at high homologous temperature over the complete range of…
We show that, at high densities, fully variational solutions of solid-like type can be obtained from a density functional formalism originally designed for liquid 4He. Motivated by this finding, we propose an extension of the method that…
In this work, a phase-field model is developed for the dendritic growth with gas bubbles in the solidification of binary alloys. In this model, a total free energy for the complex gas-liquid-dendrite system is proposed through considering…
We present a phase field crystal model for driven systems which describes competing effects between thermally activated diffusional processes and those driven by externally imposed ballistic events. The model demonstrates how the mesoscopic…
This work presents an open source, dislocation density based crystal plasticity modeling framework, $\rho$-CP. A Kocks-type thermally activated flow is used for accounting for the temperature and strain rate effects on the crystallographic…
The properties of crystals consisting of several components can be widely tuned. Often solid solutions are produced, where substitutional or interstitional disorder determines the crystal thermodynamic and mechanical properties. The…
Among all the properties required for the design of the next generation of PCM (density, heat capacity, thermal expansion, latent energy, volume change upon melting, corrosion rate, etc.) the thermal transport properties are by far the…
Direct correlation functions (DCFs), linked to the second functional derivative of the free energy with respect to the one-particle density, play a fundamental role in a statistical mechanics description of matter. This holds in particular…
A discrete model describing defects in crystal lattices and having the standard linear anisotropic elasticity as its continuum limit is proposed. The main ingredients entering the model are the elastic stiffness constants of the material…
A consistent, small scale description of plastic motion in a crystalline solid is presented based on a phase field description. By allowing for independent mass motion given by the phase field, and lattice distortion, the solid can remain…
The microscopic model of semi-crystalline polymer in high-elastic state is proposed. The model is based on the assumption that, below the melting temperature, the semi-crystalline polymer comprises crystal nuclei connected by stretched…
Until now, most of our knowledge about the universality class of crystal plasticity has come from simulations using discrete dislocation dynamics. These are force-controlled, typically at zero temperature, and deal with the creation and…
We generalize, and then use, a recently introduced formalism to study thermal fluctuations of atomic displacements in several two and three dimensional crystals. We study both close packed as well as open crystals with multi atom bases.…