Related papers: Rapid multiphase-field model development using a m…
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…
We develop and analyse the first second-order phase-field model to combine melting and dissolution in multi-component flows. This provides a simple and accurate way to simulate challenging phase-change problems in existing codes.…
Designing metal-organic frameworks (MOFs) with novel chemistries is a longstanding challenge due to their large combinatorial space and complex 3D arrangements of the building blocks. While recent deep generative models have enabled…
Cavity electromagnonic system, which simultaneously consists of cavities for photons, magnons (quanta of spin waves), and acoustic phonons, provides an exciting platform to achieve coherent energy transduction among different physical…
This paper presents a modeling framework to describe the driving mechanisms of cyclic failure in brittle and ductile materials, including cyclic plasticity and fatigue crack growth. A variational model is devised using the energetic…
The phase-field method has become a useful tool for the simulation of classical metallurgical phase transformations as well as other phenomena related to materials science. The thermodynamic consistency that forms the basis of these…
We present a differentiable formalism for learning free energies that is capable of capturing arbitrarily complex model dependencies on coarse-grained coordinates and finite-temperature response to variation of general system parameters.…
Phase separation plays an role in determining the self-assembly of biological and soft-matter systems. In biological systems, liquid-liquid phase separation inside a cell leads to the formation of various macromolecular aggregates. The…
Phase diagrams (PDs) illustrate the relative stability of competing phases under varying conditions, serving as critical tools for synthesizing complex materials. Reliable phase diagrams rely on precise free energy calculations, which are…
Recently, conditional diffusion models have gained popularity in numerous applications due to their exceptional generation ability. However, many existing methods are training-required. They need to train a time-dependent classifier or a…
To model mechanically-driven phase transformations using the phase-field theory, suitable models are needed for describing the mechanical fields related to individual phase-fields in the interfacial regions. They play a crucial role in…
The present work addresses the simulation of pore emptying during the drying of battery electrodes. For this purpose, a model based on the multiphase-field method (MPF) is used, since it is an established approach for modeling and…
Phase field models have been applied in recent years to grain boundaries in single-component systems. The models are based on the minimization of a free energy functional, which is constructed phenomenologically rather than being derived…
Phase-field modeling is an elegant and versatile computation tool to predict microstructure evolution in materials in the mesoscale regime. However, these simulations require rigorous numerical solutions of differential equations, which are…
We present an end-to-end differentiable molecular simulation framework (DIMOS) for molecular dynamics and Monte Carlo simulations. DIMOS easily integrates machine-learning-based interatomic potentials and implements classical force fields…
Atomic-scale phase-field modeling formulates the probability densities of atomic vibrations as Gaussian distributions and derives a free energy functional using variational Gaussian theory and interatomic potentials. This framework permits…
Diffuse interface models are widely used to describe evolution of multi-phase systems of different nature. Dispersed "inclusions", described by the phase field distribution, are usually three dimensional objects. When describing elastic…
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…
We develop a phase-field model for evaporation from a porous medium by explicitly considering a vapor component together with the liquid and gas phases in the system. The phase-field model consists of the conservation of mass (for phases…
Phase diagrams are an invaluable tool for material synthesis and provide information on the phases of the material at any given thermodynamic condition. Conventional phase diagram generation involves experimentation to provide an initial…