Related papers: Toward Quantitative Phase-field Modeling of Dendri…
We present a convergence result for the finite volume method applied to a particular phase field problem suitable for simulation of pure substance solidification. The model consists of the heat equation and the phase field equation with a…
Computational studies of electrochemical interfaces based on density-functional theory (DFT) play an increasingly important role in present research on electrochemical processes for energy conversion and storage. The homogeneous background…
A new supersymmetric model for electrons with generalized hopping terms and Hubbard interaction on a one-dimensional lattice is solved by means of the Bethe Ansatz. We investigate the phase diagram of this model by studying the ground state…
In recent years, researchers have increasingly sought batteries as an efficient and cost-effective solution for energy storage and supply, owing to their high energy density, low cost, and environmental resilience. However, the issue of…
A mesoscopic grain-envelope model applying a phase-field front-propagation method is developed to simulate grain growth under additive manufacturing process conditions. The envelope represents the outer surface of dendritic grains through a…
We provide solid evidence for the long-standing presumption that model Hamiltonians with short-range interactions faithfully reproduce the physics of the long-range Coulomb interaction in real materials. For this aim, we address a generic…
Various auxiliary-particle approaches to treat electron correlations in many-electron models are analyzed. Applications to copper-oxide layered systems are discussed. The ground-state magnetic phase diagrams are considered within the…
An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. In…
We have obtained the quantum phase diagram of one dimensional extended Bose-Hubbard model using the density-matrix renormalization group and Abelian bosonization methods for different commensurabilities. We describe the nature of different…
A phase-field approach to the dynamics of liquid-solid interfaces that evolve due to precipitation and/or dissolution is presented. For the purpose of illustration and comparison with other methods, phase field simulations were carried out…
An appropriate description of the lithiation/delithiation dynamics in bi-phasic primary cathode particles of Li-ion batteries requires an accurate treatment of the conditions holding at the interface between the particle and the surrounding…
The phase-field crystal model is by now widely used in order to predict crystal nucleation and growth. For colloidal solidification with completely overdamped individual particle motion, we show that the phase-field crystal dynamics can be…
A new diffuse interface model has been proposed in this study for simulating binary alloy solidification under universal cooling conditions, involving both equilibrium and non-equilibrium solute partitioning. Starting from the Gibbs-Thomson…
In this study, an alloy phase-field model is used to simulate solidification microstructures at different locations within a solidified molten pool. The temperature gradient $G$ and the solidification velocity $V$ are obtained from a…
A crucial aspect in the simulation of electrochemical interfaces consists in treating the distribution of electronic charge of electrode materials that are put in contact with an electrolyte solution. Recently, it has been shown how a…
In this contribution, we extend our framework for analyzing and visualizing correlated many-electron dynamics to non-variational, highly scalable electronic structure method. Specifically, an explicitly time-dependent electronic wave packet…
This work presents a microscale approach for simulating the dielectrophoresis (DEP) assembly of polarizable particles under an external electric field. The model is shown to capture interesting dynamical and topological features, such as…
Bulk properties and free interfaces of mixtures of charged platelike colloids and salt are studied within density-functional theory. The particles are modeled by hard cuboids with their edges constrained to be parallel to the artesian axes…
In this paper, we have formulated a phase-field model based on the grand-potential functional for the simulation of precipitate growth in the presence of coherency stresses. In particular, we study the development of dendrite-like patterns…
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…