Related papers: Rapid multiphase-field model development using a m…
This work is devoted to the development of an efficient and robust technique for accurate capturing of the electric field in multi-material problems. The formulation is based on the finite element method enriched by the introduction of…
We present and discuss a framework for computer-aided multiscale analysis, which enables models at a "fine" (microscopic/stochastic) level of description to perform modeling tasks at a "coarse" (macroscopic, systems) level. These…
In this work, a generalized force-field methodology for the relaxation of large moir\'e heterostructures is proposed. The force-field parameters are optimized to accurately reproduce the structural degrees of freedom of some computationally…
The morphogenesis of cells and tissues involves an interplay between chemical signals and active forces on their surrounding surface layers. The complex interaction of hydrodynamics and material flows on such active surfaces leads to…
Describing chemical reactions in solution on a molecular level is a challenging task due to the high mobility of weakly interacting solvent molecules which requires configurational sampling. For instance, polar and protic solvents can…
The nature of charge transport within a correlated background medium can be described by spinless fermions coupled to bosons in the model introduced by Edwards. Combining numerical density matrix renormalization group and analytical…
The PHASEGO package extracts the Helmholtz free energy from the phonon density of states obtained by the first-principles calculations. With the help of equation of states fitting, it reduces the Gibbs free energy as a function of…
We extend a phase-field/gradient damage formulation for cohesive fracture to the dynamic case. The model is characterized by a regularized fracture energy that is linear in the damage field, as well as non-polynomial degradation functions.…
A new formulation of the Phase Field Crystal model is presented that is consistent with the necessary microscopic independence between the phase field, reflecting the broken symmetry of the phase, and both mass density and elastic…
Mofasa is an all-atom latent diffusion model with state-of-the-art performance for generating Metal-Organic Frameworks (MOFs). These are highly porous crystalline materials used to harvest water from desert air, capture carbon dioxide,…
In this article we consider the numerical modeling and simulation via the phase field approach of two-phase flows of different densities and viscosities in superposed fluid and porous layers. The model consists of the…
In this article, a new generic higher-order finite-element framework for massively parallel simulations is presented. The modular software architecture is carefully designed to exploit the resources of modern and future supercomputers.…
We present a phenomenological treatment of diffusion-driven martensitic phase transformations in multi-component crystalline solids that arise from non-convex free energies in mechanical and chemical variables. The treatment describes…
In this thesis we examine methodologies for determining free energy differences (FEDs) of phases via Monte Carlo simulation. We identify and address three generic issues that arise in FED calculations; the choice of representation, the…
Within this work, we develop a phase-field description for simulating fractures in incompressible materials. Standard formulations are subject to volume-locking when the solid is (nearly) incompressible. We propose an approach that builds…
The study of polycrystalline materials requires theoretical and computational techniques enabling multiscale investigations. The amplitude expansion of the phase field crystal model (APFC) allows for describing crystal lattice properties on…
This work extends the hydro-mechanical phase-field fracture model to non-isothermal conditions with micromechanics based poroelasticity, which degrades Biot's coefficient not only with the phase-field variable (damage) but also with the…
The development of novel materials in recent years has been accelerated greatly by the use of computational modelling techniques aimed at elucidating the complex physics controlling microstructure formation in materials, the properties of…
The Phase-Field Method (PFM) is employed to simulate two-phase flows with the fully-coupled Cahn-Hilliard-Navier-Stokes (CHNS) equations governing the temporal evolution. The methodology minimizes the total energy functional, accounting for…
Numerical simulations of brittle fracture using phase-field approaches often employ a discrete approximation framework that applies the same order of interpolation for the displacement and phase-field variables. Most common is to use linear…