Related papers: Accurate force-field methodology capturing atomic …
Cracking of rocks and rock-like materials exhibits a rich variety of patterns where tensile (mode I) and shear (mode II) fractures are often interwoven. These mixed-mode fractures are usually cohesive (quasi-brittle) and frictional.…
Transition-metal dichalcogenide heterostructures exhibit moir\'e patterns that spatially modulate the electronic structure across the material's plane. For certain material pairs, this modulation acts as a potential landscape with deep,…
We present a stable finite element method for incompressible nonlinear elasticity based on a four-field mixed formulation involving the displacement, displacement gradient, first Piola--Kirchhoff stress and pressure. Unlike existing…
We revisit and extend the standard bosonic interpretation of interlayer excitons in the moir\'e potential of twisted heterostructures of transition-metal dichalcogenides. In our experiments, we probe a high quality MoSe$_2$/WSe$_2$ van der…
To address the computational challenges of ab initio molecular dynamics and the accuracy limitations of empirical force fields, the introduction of machine learning force fields has proven effective in various systems including metals and…
Twisted bilayers of two-dimensional materials, such as twisted bilayer graphene, often feature flat electronic bands that enable the observation of electron correlation effects. In this work, we study the electronic structure of twisted…
Twisted layered van-der-Waals materials often exhibit unique electronic and optical properties absent in their non-twisted counterparts. Unfortunately, predicting such properties is hindered by the difficulty in determining the atomic…
A novel numerical approach to analyze the mechanical behavior within composite materials including the inelastic regime up to final failure is presented. Therefore, a second-gradient theory is combined with phase-field methods to fracture.…
Atomically thin 2-dimensional heterostructures are a promising, novel class of materials with groundbreaking properties. The possiblity of choosing the many constituent components and their proportions allows optimizing these materials to…
The creation of moir\'e patterns in crystalline solids is a powerful approach to manipulate their electronic properties, which are fundamentally influenced by periodic potential landscapes. In 2D materials, a moir\'e pattern with a…
In this work, we consider pressurized phase-field fracture problems in nearly and fully incompressible materials. To this end, a mixed form for the solid equations is proposed. To enhance the accuracy of the spatial discretization, a…
The paper introduces a general framework for derivation of continuum equations governing meso-scale dynamics of large particle systems. The balance equations for spatial averages such as density, linear momentum, and energy were previously…
Tucker decomposition is proposed to reduce the memory requirement of the far-fields in the fast multipole method (FMM)-accelerated surface integral equation simulators. It is particularly used to compress the far-fields of FMM groups, which…
Moir\'e superlattices in twisted two-dimensional materials have generated tremendous excitement as a platform for achieving quantum properties on demand. However, the moir\'e pattern is highly sensitive to the interlayer atomic registry,…
Si$_{y}$Ge$_{1-x-y}$(C,Sn,Pb)$_{x}$ alloys have attracted significant attention as a route to achieve a direct-gap group-IV semiconductor. Using density functional theory (DFT) - employing local density approximation and hybrid…
A simplified density functional theory (DFT) method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate is developed and presented. This new method is based on a previous DFT development that uses a…
A mechanically coupled phase-field model is proposed for the first time to simulate the peculiar behavior of relaxor ferroelectrics. Based on the random field theory for relaxors, local random fields are introduced to characterize the…
Vertical van der Waals heterostructures of semiconducting transition metal dichalcogenides realize moir\'e systems with rich correlated electron phases and moir\'e exciton phenomena. For material combinations with small lattice mismatch and…
We propose a phase-field theory for enriched continua. To generalize classical phase-field models, we derive the phase-field gradient theory based on balances of microforces, microtorques, and mass. We focus on materials where second…
The Phase-Field Method (PFM) is employed to simulate two-phase flows with the fully-coupled Cahn-Hilliard-Navier-Stokes (CHNS) equations governing the temporal evolution. The methodology minimizes the total energy functional, accounting for…