相关论文: Minimal phase-field crystal modeling of vapor-liqu…
Continuum models of plasticity fail to capture the richness of microstructural evolution because the continuum is a homogeneous construction. The present study shows that an alternative way is available at the mesoscale in the form of truly…
Here, we review the basic concepts and applications of the phase-field-crystal (PFC) method, which is one of the latest simulation methodologies in materials science for problems, where atomic- and microscales are tightly coupled. The PFC…
In this paper we report on 2D numerical simulations concerning linear and nonlinear evolution of surface-tension-driven instability in two-fluid systems heated from below using classical and phase-field models. In the phase-field formalism,…
The phase-field method has become in recent years the method of choice for simulating microstructural pattern formation during solidification. One of its main advantages is that time-dependent three-dimensional simulations become feasible.…
A thermodynamically consistent phase-field model is introduced for simulating multicellular deformation, and aggregation under flow conditions. In particular, a Lennard-Jones type potential is proposed under the phase-field framework for…
Multicanonical ensemble sampling simulations have been performed to calculate the phase diagram of a Lennard-Jones fluid embedded in a fractal random matrix generated through diffusion limited cluster aggregation. The study of the system at…
Atomically thin 2-dimensional heterostructures are a promising, novel class of materials with groundbreaking properties. The possiblity of choosing the many constituent components and their proportions allows optimizing these materials to…
Using a generalized order parameter gradient expansion within density functional theory, we derive a phase-field-crystal model for liquid crystals composed by apolar particles in three spatial dimensions. Both the translational density and…
We use the classical version of the density-functional theory in the weighted-density approximation to build up the entire phase diagram and the interface structure of a two-dimensional lattice-gas model which is known, from previous…
The liquid-gas phase transition in finite nuclei is studied in a heated liquid-drop model where the nuclear drop is assumed to be in thermodynamic equilibrium with its own evaporated nucleonic vapor conserving the total baryon number and…
A two-dimensional crystal of repulsive dipolar particles is studied in the vicinity of its melting transition by using Brownian dynamics computer simulation, dynamical density functional theory and phase-field crystal modelling. A vacancy…
The solidification of polycrystalline materials can be modelled by orientation-field models, which are formulated in terms of two continuous fields: a phase field that describes the thermodynamic state and an orientation field that…
The temperature-dependent composition and phase formation during physical vapor deposition (PVD) of Mg-Ca thin films is modelled using a CALPHAD-based approach. Considering the Mg and Ca sublimation fluxes calculated based on the vapor…
Experimental and modeling/simulation studies of phase equilibrium and growth morphologies of novel polymer-dispersed liquid crystal (PDLC) mixtures of PS (polystyrene) and liquid crystals that exhibit a direct isotropic/smectic-A (lamellar)…
Advanced phase-field techniques have been applied to address various aspects of polycrystalline solidification including different modes of crystal nucleation. The height of the nucleation barrier has been determined by solving the…
We evaluate the free energy of the fluid and crystal phases for the ST2 potential [F.H. Stillinger and A. Rahman, J. Chem. Phys. 60, 1545 (1974)] with reaction field corrections for the long-range interactions. We estimate the phase…
The microstructure of snow determines its fundamental properties such as the mechanical strength, reflectivity, or the thermo-hydraulic properties. Snow undergoes continuous microstructural changes due to local gradients in temperature,…
We derive a phase field crystal model that couples the diffusive evolution of a microscopic structure with the fast dynamics of a macroscopic velocity field, explicitly accounting for the relaxation of elastic excitations. This model…
To study the coexistence of two liquid states of water within one simulation box, we implement an equilibrium sedimentation method--which involves applying a gravitational field to the system and measuring/calculating the resulting density…
We report an idealized numerical study of a melting and freezing solid adjacent to a turbulent, buoyancy-affected shear flow, in order to improve our understanding of topography generation by phase changes in the environment. We use the…