Related papers: Efficient and quantitative phase field simulations…
This study proposes a new analytical model for grain boundary pinning by second phase particles in two-dimensional polycrystals. This approach not only considers how particles impede grain growth, but also elucidates their role in…
We apply a simple dynamical density functional theory, the phase-field crystal (PFC) model of overdamped conservative dynamics, to address polymorphism, crystal nucleation, and crystal growth in the diffusion-controlled limit. We refine the…
A non-isothermal phase field model that captures both displacive and diffusive phase transformations in a unified framework is presented. The model is developed in a formal thermodynamic setting, which provides guidance on admissible…
The statistical theory of flow stress, including yield strength, for polycrystalline materials under quasi-static plastic deformation suggested in [arxiv:1803.08247[cond-mat.mtr-sci], arxiv:1805.08623[cond-mat.mtr-sci]] is developed in the…
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…
We employ adaptive mesh refinement, implicit time stepping, a nonlinear multigrid solver and parallel computation, to solve a multi-scale, time dependent, three dimensional, nonlinear set of coupled partial differential equations for three…
Vibrated polar disks have been used experimentally to investigate collective motion of driven particles, where fully-ordered asymptotic regimes could not be reached. Here we present a model reproducing quantitatively the single, binary and…
We present thermodynamic relationships between the free energy of the phase-field crystal (PFC) model and thermodynamic state variables for bulk phases under hydrostatic pressure. This relationship is derived based on the thermodynamic…
As opposed to the distributed control of parabolic PDE's, very few contributions currently exist pertaining to the Dirichlet boundary condition control for parabolic PDE's. This motivates our interest in the Dirichlet boundary condition…
A generalized approach to Wang-Landau simulations, macroscopically constrained Wang-Landau, is proposed to simulate the density of states of a system with multiple macroscopic order parameters. The method breaks a multidimensional…
The dynamics of phase field crystal (PFC) modeling is derived from dynamical density functional theory (DDFT), for both single-component and binary systems. The derivation is based on a truncation up to the three-point direct correlation…
Grain growth competition during solidification determines microstructural features, such as dendritic arm spacings, segregation pattern, and grain texture, which have a key impact on the final mechanical properties. During metal additive…
We propose a model of a polycrystalline alloy combining the Potts model for grain orientations with a lattice-gas model for solute thermodynamics and diffusion. The alloy evolution with this model is implemented by kinetic Monte Carlo…
The continuum theory of partially fluidized shear granular flows is tested and calibrated using two dimensional soft particle molecular dynamics simulations. The theory is based on the relaxational dynamics of the order parameter that…
The complex arrangements of atoms near grain boundaries are difficult to understand theoretically. We propose a phenomenological (Ginzburg-Landau-like) description of crystalline phases based on symmetries and fairly general stability…
The solidification and macro-segregation problem involving unsteady multi-physics and multi-phase fields is typically a complex process with mass, momentum, heat, and species transfers among solid, mushy, and liquid phase regions. The…
We review theoretical and simulational approaches to the description of equilibrium bulk crystal and interface properties as well as to the nonequilibrium processes of homogeneous and heterogeneous crystal nucleation for the simple model…
Phase-field methods offer a versatile computational framework for simulating large-scale morphological evolution. However, the applicability and predictability of phase-field models are inherently limited by their ad hoc nature, and there…
Devising a computational tool that assesses the thermodynamic stability of materials is among the most important steps required to build a ``virtual laboratory'', where materials could be designed from first-principles without relying on…
In many growth processes particles are highly mobile in an active layer at the surface, but are relatively immobile once incorporated in the bulk. We study models in which atoms are allowed to interact, equilibrate, and order on the…