Related papers: A phase-field approach for modeling equilibrium so…
There are various methods for modeling phase transformations in materials science, including general classes of phase-field methods and reactive diffusion methodologies, which most importantly differ in their treatment of interface energy.…
Polycrystalline thin films can be unstable with respect to island formation (agglomeration) through grooving where grain boundaries intersect the free surface and/or thin film-substrate interface. We develop a phase-field model to study the…
Grain boundary (GB) segregation models are derived for multi-principal element and high-entropy alloys (MPEAs and HEAs). Differing from classical models where one component is taken as solvent and others are considered solutes, these models…
We analyze a polymerization-induced phase separation taking place in solutions of a polymer dissolved in a vinyl monomer undergoing an isothermal free-radical polymerization. The selected system was a solution of polyisobutylene (PIB) in…
This paper proposes a diffuse-interface model for simulating gas-liquid-solid multiphase flows involving solid-liquid phase change, solute transport, and the Marangoni effect. In this model, a phase-field method is employed to capture the…
Conservative and non-conservative phase-field models are considered for the numerical simulation of lateral phase separation and coarsening in biological membranes. An unfitted finite element method is devised for these models to allow for…
Fluid phase behavior of charge-stabilized colloidal suspensions is explored by applying a new variant of the Gibbs ensemble Monte Carlo simulation method to a coarse-grained one-component model with implicit microions and solvent. The…
Computer simulations of contact melting and associated interfacial phenomena in binary eutectic systems were performed on the basis of the standard phase-field model with miscibility gap in solid state. It is shown that the model predicts…
The calculation of the interfacial free energy between two thermodynamic phases is crucial across various fields, including materials science, chemistry, and condensed matter physics. In this study, we apply an existing thermodynamic…
We present and discuss the derivation of a nonlinear non-local integro-differential equation for the macroscopic time evolution of the conserved order parameter of a binary alloy undergoing phase segregation. Our model is a d-dimensional…
Disconnections, long recognized as the key mediators of grain boundary (GB) kinetics in polycrystalline materials, have traditionally been understood to nucleate through thermal or mechanical activation. In this work, using atomistic…
We propose a novel phase-field model to predict elastic microphase separation in polymer gels. To this end, we extend the Cahn-Hilliard free-energy functional to incorporate an elastic strain energy and a coupling term. These contributions…
The discovery of complex concentrated alloys has unveiled materials with diverse atomic environments, prompting the exploration of solute segregation beyond dilute alloys. Data-driven methods offer promising for modeling segregation in such…
In the literature, two quite different phase-field formulations for the problem of alloy solidification can be found. In the first, the material in the diffuse interfaces is assumed to be in an intermediate state between solid and liquid,…
Based on ab-initio simulations, we report on the nature of principally different mechanisms for interaction of Mg and Zn atoms with grain boundaries in Al alloys leading to different morphology of segregation. The Mg atoms segregate in…
The Immersed Boundary (IB) method is a widely-used numerical methodology for the simulation of fluid-structure interaction problems. The IB method utilizes an Eulerian discretization for the fluid equations of motion while maintaining a…
Much work has been devoted to analysing thermodynamic models for solid dispersions with a view to identifying regions in the phase diagram where amorphous phase separation or drug recrystallization can occur. However, detailed partial…
We present a new phase-field model for binary fluids exhibiting typical signatures of self-glassiness, such as long-time relaxation, ageing and long-term dynamical arrest. The present model allows the cost of building an interface to become…
Grain boundaries (GBs) can critically influence the microstructural evolution and various materials properties. However, a fundamental understanding of GBs in high-entropy alloys (HEAs) is lacking because of the complex couplings of the…
Modeling the chemical, electric, and thermal transport as well as phase transitions and the accompanying mesoscale microstructure evolution within a material in an electronic device setting involves the solution of partial differential…