Related papers: Rapid multiphase-field model development using a m…
A model of multicellular systems with several types of cells is developed from the phase field model. The model is presented as a set of partial differential equations of the field variables, each of which expresses the shape of one cell.…
In a recent work [1] we presented results for the Bose-Fermi-Hubbard model (BFHM) in the limit of ultrafast fermions. The present work gives an overview over the used methods and an deeper insight into the implications arising from the…
Data-driven materials design often encounters challenges where systems require or possess qualitative (categorical) information. Metal-organic frameworks (MOFs) are an example of such material systems. The representation of MOFs through…
In this contribution we investigate the application of phase-field fracture models on non-linear multiscale computational homogenization schemes. In particular, we introduce different phase-fields on a two-scale problem and develop a…
Free energies play a central role in characterising the behaviour of chemical systems and are among the most important quantities that can be calculated by molecular dynamics simulations. Solvation free energies in various organic solvents,…
Membrane phase-separation is a mechanism that biological membranes often use to locally concentrate specific lipid species in order to organize diverse membrane processes. Phase separation has also been explored as a tool for the design of…
In this work, we present a framework for the matrix-free solution to a monolithic quasi-static phase-field fracture model with geometric multigrid methods. Using a standard matrix based approach within the Finite Element Method requires…
We introduce a novel scheme for the mechanistic investigation of solid-solid phase transitions, which we dub \textit{metashooting}. Combining transition path sampling molecular dynamics and metadynamics, this scheme allows for both a…
We propose a method for efficiently coupling the finite element method with atomistic simulations, while using molecular dynamics or kinetic Monte Carlo techniques. Our method can dynamically build an optimized unstructured mesh that…
We present a model-free data-driven inference method that enables inferences on system outcomes to be derived directly from empirical data without the need for intervening modeling of any type, be it modeling of a material law or modeling…
In traditional phase-field modeling of multiphase materials, a significant challenge arises from the non-local nature of fracture energy regularization, where interfacial toughness is inherently coupled with the properties of the…
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…
Energy based models (EBMs) are appealing for their generality and simplicity in data likelihood modeling, but have conventionally been difficult to train due to the unstable and time-consuming implicit MCMC sampling during contrastive…
The stationary functional of the all-electron density functional plus dynamical mean field theory (DFT+DMFT) formalism to perform free energy calculations and structural relaxations is implemented for the first time. Here, the first order…
In this paper, we consider the numerical approximation for a diffuse interface model of the two-phase incompressible inductionless magnetohydrodynamics problem. This model consists of Cahn-Hilliard equations, Navier-Stokes equations and…
We study phase field equations based on the diffuse-interface approximation of general homogeneous free energy densities showing different local minima of possible equilibrium configurations in perforated/porous domains. The study of such…
In this paper, we focus on modeling and simulation of two-phase flow with moving contact lines and variable density. A thermodynamically consistent phase-field model with General Navier Boundary Condition is developed based on the concept…
A general model is formulated for elasto-plastic materials undergoing linear kinematic hardening to describe microstructure evolution associated with phase transformations. Using infinitesimal strain theory, the model is based on…
We introduce a meshfree collocation framework to model the phase change from liquid to vapor at or above the boiling point. While typical vaporization or boiling simulations focus on the vaporization from the bulk of the fluid, here we…
A phase-field crystal model based on the density-field approach incorporating high-order interparticle direct correlations is developed to study vapor-liquid-solid coexistence and transitions within a single continuum description.…