Related papers: Rapid multiphase-field model development using a m…
Data-driven modeling of dynamical systems is a crucial area of machine learning. In many scenarios, a thorough understanding of the model's behavior becomes essential for practical applications. For instance, understanding the behavior of a…
We derive a phase field crystal model that couples the diffusive evolution of a microscopic structure with the fast dynamics of a macroscopic velocity field, explicitly accounting for the relaxation of elastic excitations. This model…
The ability to generate 3D multiphase microstructures on-demand with targeted attributes can greatly accelerate the design of advanced materials. Here, we present a conditional latent diffusion model (LDM) framework that rapidly synthesizes…
A family of fast sampling methods is introduced here for molecular simulations of systems having rugged free energy landscapes. The methods represent a generalization of a strategy consisting of adjusting a model for the free energy as a…
Detailed understanding of the coupling between fluid flow and solid deformation in porous media is crucial for the development biomedical devices and novel energy technologies relating to a wide range of geological and biological processes.…
Molecular mechanics (MM) potentials have long been a workhorse of computational chemistry. Leveraging accuracy and speed, these functional forms find use in a wide variety of applications in biomolecular modeling and drug discovery, from…
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…
Equation-free macroscale modelling is a systematic and rigorous computational methodology for efficiently predicting the dynamics of a microscale system at a desired macroscale system level. In this scheme, the given microscale model is…
We present a multiscale simulation framework that couples the Finite Element Method with molecular dynamics. Bypassing traditional equations of state (EOS) by using in-line atomistic simulations, the method offers the advantage of…
A new approach is developed for computational modelling of microstructure evolution problems. The approach combines the phase-field method with the recently-developed laminated element technique (LET) which is a simple and efficient method…
Particle-stabilised emulsions are a cornerstone of soft matter science due to their broad application and fundamental relevance. Computer simulations provide key insights into the formation and behaviour of these emulsions, yet current…
Mixture-of-Experts (MoE) models enable scalable performance by activating large parameter sets sparsely, minimizing computational overhead. To mitigate the prohibitive cost of training MoEs from scratch, recent work employs upcycling,…
The phase transition kinetics in three phase systems was investigated using the numerically efficient cell dynamics method. A phasefield model with a simple analytical free energy and single order parameter was used to study the kinetics…
Phase-field fracture models lead to variational problems that can be written as a coupled variational equality and inequality system. Numerically, such problems can be treated with Galerkin finite elements and primal-dual active set…
We study existence of solutions in the variational sense for a class of stochastic phase-field models describing moving boundary problems. The models consist of stochastic reaction-diffusion equations with singular diffusion forced by a…
This work overviews a new, recent success of phase-field modelling: its application to predicting the evolution of the corrosion front and the associated structural integrity challenges. Despite its important implications for society,…
Phase separation in the Hubbard model is investigated with the dynamical cluster approximation. We find that it is present in the paramagnetic solution for values of filling smaller than one and at finite temperature when a positive…
Diffusion models, emerging as powerful deep generative tools, excel in various applications. They operate through a two-steps process: introducing noise into training samples and then employing a model to convert random noise into new…
Engineering alloys generally exhibit multi-phase microstructures. For simulating their microstructure evolution during solid-state phase transformation, CALPHAD-guided multi-phase-field models coupled with micro-mechanics have proven to be…
Most of the lattice Boltzmann methods simulate an approximation of the sharp interface problem of dissolution and precipitation. In such studies the curvature-driven motion of interface is neglected in the Gibbs-Thomson condition. In order…