Related papers: Complex order-parameter phase-field models derived…
Fracture is a fundamental mechanism of materials failure. Propagating cracks can exhibit a rich dynamical behavior controlled by a subtle interplay between microscopic failure processes in the crack tip region and macroscopic elasticity. We…
Effects of scale coupling between mesoscopic slowly-varying envelopes of liquid-solid profile and the underlying microscopic crystalline structure are studied in the phase-field-crystal (PFC) model. Such scale coupling leads to nonadiabatic…
This paper presents an overview of the theories and computer implementation aspects of phase field models (PFM) of fracture. The advantage of PFM over discontinuous approaches to fracture is that PFM can elegantly simulate complicated…
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…
Understanding the morphology formation process of solution-cast photoactive layers (PALs) is crucial to derive design rules for optimized and reliable third generation solar cell fabrication. For this purpose, a Phase-Field (PF)…
There is an increasing interest in the amorphous states of metal-organic frameworks (MOFs) and porous coordination polymers, which can be produced by pressure-induced amorphization, temperature-induced amorphization, melt-quenching,…
A new isotropic magneto-elastic phase field crystal (PFC) model to study the relation between morphological structure and magnetic properties of pure ferromagnetic solids is introduced. Analytic calculations were used to determine the phase…
Quasicrystals and their periodic approximants are complex phases, which have by now been observed in many metallic alloys, soft matter systems, and particle simulations. In recent experiments of thin-film perovskites on solid substrates,…
The multiscale model combining the multiconfigurational self-consistent field (MCSCF) method with the fully atomistic polarizable Fluctuating Charges (FQ) force field (J. Chem. Theory Comput. 2024, 20, 9954-9967) is here extended to the…
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…
Crystal lattice deformations can be described microscopically by explicitly accounting for the position of atoms or macroscopically by continuum elasticity. In this work, we report on the description of continuous elastic fields derived…
Using the recently developed theory of rigorously validated numerics, we address the Phase-Field-Crystal (PFC) model at the microscopic (atomistic) level. We show the existence of critical points and local minimizers associated with…
This work presents a consistent formulation of the structural phase-field-crystal model of substitutional binary alloys that allows for the description phases of unequal densities, a key feature in solidification. We further develop the…
This paper studies how solute segregation and its relationship to grain boundary energy in binary alloys is captured in the phase field crystal (PFC) formalism, a continuum method that incorporates atomic scale elasto-plastic effects on…
The phase field crystal (PFC) model captures the elastic and topological properties of crystals with a single scalar field at small undercooling. At large undercooling, new foam-like behavior emerges. We characterize this foam phase of the…
Phase-field modeling -- a continuous approach to discontinuities -- is gaining popularity for simulating rock fractures due to its ability to handle complex, discontinuous geometry without an explicit surface tracking algorithm. None of the…
Fractional equations have become the model of choice in several applications where heterogeneities at the microstructure result in anomalous diffusive behavior at the macroscale. In this work we introduce a new fractional operator…
A phase field theory of polycrystalline solidification is presented that is able to describe the nucleation and growth of anisotropic particles with different crystallographic orientation in three dimensions. As opposed with the…
We optimize a numerical time-stabilization routine for the phase-field crystal (PFC) models of solidification. By numerical experiments, we showcase that our approach can improve the accuracy of underlying time integration schemes by a few…
Quasicrystals (QCs) are a class of aperiodic ordered structures that emerge in various systems, from metallic alloys to soft matter and driven non-equilibrium systems. Within a mesoscale theory based on slowly-varying complex amplitudes for…