Related papers: Accurate force-field methodology capturing atomic …
Lattice reconstruction in twisted transition-metal dichalcogenide (TMD) bilayers gives rise to piezo- and ferroelectric moir\'e potentials for electrons and holes, as well as a modulation of the hybridisation across the bilayer. Here, we…
Understanding the fracture mechanisms in composite materials across scales, from nano- to micro-scales, is essential for an in-depth understanding of the reinforcement mechanisms and designing the next generation of lightweight,…
By virtue of being atomically thin, the electronic properties of heterostructures built from two-dimensional materials are strongly influenced by atomic relaxation. The atomic layers behave as flexible membranes rather than rigid crystals.…
We present an investigation into diffusion models for molecular generation, with the aim of better understanding how their predictions compare to the results of physics-based calculations. The investigation into these models is driven by…
Numerical simulations of brittle fracture using phase-field approaches often employ a discrete approximation framework that applies the same order of interpolation for the displacement and phase-field variables. Most common is to use linear…
A method for beyond-mean-field calculations based on an energy density functional is described. The main idea is to map the energy surface for the nuclear quadrupole deformation, obtained from an energy density functional at the mean-field…
The phase-field method is reviewed from the general perspective of converting a free boundary problem into a set of coupled partial differential equations. Its main advantage is that it avoids front tracking by using phase fields to locate…
High-order CFD is gathering a broadening interest as a future industrial tool, with one such approach being Flux Reconstruction (FR). However, due to the need to mesh complex geometries if FR is to displace current, lower order methods, FR…
Mineralization of bone and teeth involves interactions between biomolecules and hydroxyapatite. Associated complex interfaces and processes remain difficult to analyze at the 1 to 100 nm scale using current laboratory techniques, and prior…
Many geo-engineering applications, e.g., enhanced geothermal systems, rely on hydraulic fracturing to enhance the permeability of natural formations and allow for sufficient fluid circulation. Over the past few decades, the phase-field…
We propose a novel mixed displacement-pressure formulation based on an energy functional that takes into account the relation between the pressure and the volumetric energy function. We demonstrate that the proposed two-field mixed…
We present an analytical theory for heteropolymer deformation, as exemplified experimentally by stretching of single protein molecules. Using a mean-field replica theory, we determine phase diagrams for stress-induced unfolding of typical…
A phase-field model is used to capture the surfactant-driven formation of fracture patterns in particulate monolayers. The model is intended for the regime of closely-packed systems in which the mechanical response of the monolayer can be…
Moir\'e superlattices formed from twisting trilayers of graphene are an ideal model for studying electronic correlation, and offer several advantages over bilayer analogues, including more robust and tunable superconductivity and a wide…
Electronic structure methods offer in principle accurate predictions of molecular properties, however, their applicability is limited by computational costs. Empirical methods are cheaper, but come with inherent approximations and are…
In recent years, pi-conjugated polymers are attracting considerable interest in view of their light-dependent torsional reorganization around the pi-conjugated backbone, which determines peculiar light-emitting properties. Motivated by the…
A four-field mixed variational principle is proposed for large deformation analysis of Kirchhoff rods with a $C^0$ mixed FE approximations. The core idea behind the approach is to introduce a one-parameter family of points (the centerline)…
We present a novel methodology to compute relaxed dislocations core configurations, and their energies in crystalline metallic materials using large-scale \emph{ab-intio} simulations. The approach is based on MacroDFT, a coarse-grained…
Van der Waals heterostructures promise on-demand designer quantum phases through control of monolayer composition, stacking, twist angle, and external fields. Yet, experimental efforts have been narrowly focused, leaving much of this vast…
The accuracy of finite element solutions is closely tied to the mesh quality. In particular, geometrically nonlinear problems involving large and strongly localized deformations often result in prohibitively large element distortions. In…