Related papers: Microscopic Phase-Field Modeling
Phase-field-based models have become common in material science, mechanics, physics, biology, chemistry, and engineering for the simulation of microstructure evolution. Yet, they suffer from the drawback of being computationally very costly…
Comprehensive investigations of crystalline systems often require methods bridging atomistic and continuum scales. In this context, coarse-grained mesoscale approaches are of particular interest as they allow the examination of large…
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…
We describe a general method to model multicomponent ordered crystals using the phase-field crystal (PFC) formalism. As a test case, a generic B2 compound is investigated. We are able to produce a line of either first-order or second-order…
With recent advances in structural biology, including experimental techniques and deep learning-enabled high-precision structure predictions, molecular dynamics methods that scale up to large biomolecular systems are required. Current…
A continuum density-field formulation with particle-scale resolution is constructed to simultaneously incorporate the orientation dependence of interparticle interactions and the rotational invariance of the system, a fundamental but…
Phase-field (PF) simulation provides a powerful framework for predicting microstructural evolution but suffers from prohibitive computational costs that severely limit accessible spatiotemporal scales in practical applications. While…
Phase field modelling offers an extremely general framework to predict microstructural evolutions in complex systems. However, its computational implementation requires a discretisation scheme with a grid spacing small enough to preserve…
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…
This paper presents an extension of the discrete element method using a phase-field formulation to incorporate grain shape and its evolution. The introduction of a phase variable enables an effective representation of grain geometry and…
Phase-Field Crystal (PFC) models are able to resolve atomic length scale features of materials during temporal evolution over diffusive time scales. Traditional PFC models contain solid and liquid phases, however many important materials…
A phase-field approach describing the dynamics of a strained solid in contact with its melt is developed. By rigorous asymptotic analysis we show that the sharp-interface limit of this model recovers the continuum model equations for the…
This paper represents a model for microstructure formation in metallic foams based on the multi-phase-field (MPF) approach. By the use of a no-coalescence boundary condition within this MPF-framework, it is possible to completely prevent…
Given the power of large language and large vision models, it is of profound and fundamental interest to ask if a foundational model based on data and parameter scaling laws and pre-training strategies is possible for learned simulations of…
In recent years, simulation methods based on the scaling of atomic potential functions, such as quasi-coarse-grained dynamics and coarse-grained dynamics, have shown promising results for modeling crystalline systems at multiple scales.…
Atomistic modeling of thin-film processes provides an avenue not only for discovering key chemical mechanisms of the processes but also to extract quantitative metrics on the events and reactions taking place at the gas-surface interface.…
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 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…
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…
This article addresses reaction networks in which spatial and stochastic effects are of crucial importance. For such systems, particle-based models allow us to describe all microscopic details with high accuracy. However, they suffer from…