Related papers: Linking Phase-Field and Atomistic Simulations to M…
Next generation batteries based on lithium (Li) metal anodes have been plagued by the dendritic electrodeposition of Li metal on the anode during cycling, resulting in short circuit and capacity loss. Suppression of dendritic growth through…
The evolution of solidification microstructures in ternary metallic alloys is investigated by adaptive finite element simulations of a general multicomponent phase-field model. A morphological transition from dendritic to globular growth is…
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…
The simulation and analysis of the thermal stability of nanoparticles, a stepping stone towards their application in technological devices, require fast and accurate force fields, in conjunction with effective characterisation methods. In…
We briefly review the state-of-the-art in phase-field modeling of microstructure evolution. The focus is placed on recent applications of phase-field simulations of solid-state microstructure evolution and solidification that have been…
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 present a coarse-grained model of DNA-functionalized colloids that is computationally tractable. Importantly, the model parameters are solely based on experimental data. Using this highly simplified model, we can predict the phase…
Starting from a phase-field description of the isothermal solidification of a dilute binary alloy, we establish a model where capillary waves of the solidification front interact with the diffusive concentration field of the solute. The…
We study the evolution of prior columnar $\beta$ phase, interface $L$ phase, and $\alpha$ phase during directional solidification of a Ti-6Al-4V melt pool. Finite element simulations estimate the solidification temperature and velocity…
The crystallization of a binary system is investigated in computer model which takes into account a temperature dependence of diffusion coefficient and a nonequilibrium partition of dissolved component of the alloy. The dependence of…
Precipitation-strengthened alloys, such as Ni-base, Co-base and Fe-base superalloys, show the development of dendrite-like precipitates in the solid state during aging at near-$\gamma^{\prime}$ solvus temperatures. These features arise out…
Solidification governs the microstructure and, therefore, the mechanical response of metal components, yet the atomistic details of nucleation and defect formation are often difficult to determine experimentally. Molecular dynamics can…
This study addresses microstructure selection mechanisms in rapid solidification, specifically targeting the transition from cellular/dendritic to planar interface morphologies under conditions relevant to additive manufacturing. We use a…
Sintering is an important processing step in both ceramics and metals processing. The microstructure resulting from this process determines many materials properties of interest. Hence the accurate prediction of the microstructure,…
As a model for a suspension of hard-sphere like colloidal particles where small nonadsorbing dissolved polymers create a depletion attraction, we introduce an effective colloid-colloid potential closely related to the Asakura-Oosawa model…
Electrolyte solutions play critical role in a vast range of important applications, yet an accurate and scalable method of predicting their properties without fitting to experiment has remained out of reach, despite over a century of…
The kinetics of an initially undercooled solid-liquid melt is studied by means of a generalized Phase Field model, which describes the dynamics of an ordering non-conserved field phi (e.g. solid-liquid order parameter) coupled to a…
A phase-field model that allows for quantitative simulations of low-speed eutectic and peritectic solidification under typical experimental conditions is developed. Its cornerstone is a smooth free-energy functional, designed so that the…
We present the second set of benchmark problems for phase field models that are being jointly developed by the Center for Hierarchical Materials Design (CHiMaD) and the National Institute of Standards and Technology (NIST) along with input…
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…