Related papers: Accurate force-field methodology capturing atomic …
When two-dimensional atomic crystals are brought into close proximity to form a van der Waals heterostructure, neighbouring crystals can start influencing each others electronic properties. Of particular interest is the situation when the…
Moir\'e superlattices formed by transition metal dichalcogenide (TMD) heterobilayers provide a versatile platform for studying strongly correlated electronic, excitonic, and topological phenomena in solids. In particular, angle-aligned…
Predictive computational modeling of polymer materials is necessary for the efficient design of composite materials and the corresponding processing methods. Molecular dynamics (MD) modeling is especially important for establishing accurate…
A novel method combining the ensemble refinement by maximum entropy principle and the force field fitting approach is presented. Its formulation allows to continuously interpolate in between these two methods, which can thus be interpreted…
We propose a novel phase-field model to predict elastic microphase separation in polymer gels. To this end, we extend the Cahn-Hilliard free-energy functional to incorporate an elastic strain energy and a coupling term. These contributions…
We develop a low-energy continuum model for phonons in twisted moir\'e bilayers, based on a configuration-space approach. In this approach, interatomic force constants are obtained from density functional theory (DFT) calculations of…
We present a phase field-based electro-chemo-mechanical formulation for modelling mechanics-enhanced corrosion and hydrogen-assisted cracking in elastic-plastic solids. A multi-phase-field approach is used to present, for the first time, a…
We propose a new class of phase field models coupled to viscoelasticity with large deformations, obtained from a diffuse interface mixture model composed by a phase with elastic properties and a liquid phase. The model is formulated in the…
The modeling of large deformation fracture mechanics has been a challenging problem regarding the accuracy of numerical methods and their ability to deal with considerable changes in deformations of meshes where having the presence of…
Fracture is a ubiquitous phenomenon in most composite engineering structures, and is often the responsible mechanism for catastrophic failure. Over the past several decades, many approaches have emerged to model and predict crack failure.…
Variational phase-field models of brittle fracture are powerful tools for studying Griffith-type crack propagation in complex scenarios. However, as approximations of Griffith's theory-which does not incorporate a strength criterion-these…
Understanding how structural flexibility affects the properties of metal-organic frameworks (MOFs) is crucial for the design of better MOFs for targeted applications. Flexible MOFs can be studied with molecular dynamics simulations, whose…
This work presents the Griffith-type phase-field formation at large deformation in the framework of adaptive edge-based smoothed finite element method (ES-FEM) for the first time. Therein the phase-field modeling of fractures has attracted…
We apply the computational methodology of phase retrieval to the problem of folding heteropolymers. The ground state fold of the polymer is defined by the intersection of two sets in the configuration space of its constituent monomers: a…
Phase-field models of fracture introduce smeared cracks of width commensurate with a regularisation length parameter $\epsilon$ and obeying a minimum energy principle. Mesh adaptivity naturally suggests itself as a means of supplying…
The phase-field crystal model in its amplitude equation approximation is shown to provide an accurate description of the deformation field in defected crystalline structures, as well as of dislocation motion. We analyze in detail the…
We develop a nonlinear force-free field (NLFFF) extrapolation code based on the magnetohydrodynamic (MHD) relaxation method. We extend the classical MHD relaxation method in two important ways. First, we introduce an algorithm initially…
We develop an inhomogeneous mean-field theory for the extended Bose-Hubbard model with a quadratic, confining potential. In the absence of this potential, our mean-field theory yields the phase diagram of the homogeneous extended…
Twisted bilayer systems host a wealth of emergent phenomena, such as flat-band superconductivity, ferromagnetism, and ferroelectricity, arising from moir\'e superlattices and unconventional interlayer coupling. Despite their central role,…
Twisted van der Waals heterostructures and the corresponding superlattices, moire superlattices, are remarkable new material platforms, in which electron interactions and excited-state properties can be engineered. Particularly, the band…