Related papers: Accurate force-field methodology capturing atomic …
Mean-field techniques provide a rather accurate description of single-chain conformations in spatially inhomogeneous polymer systems containing interfaces or surfaces. Intermolecular correlations, however, are not described by the…
A phase-field description of brittle fracture is employed in the reported four-point bending analyses of monolithic and laminated glass plates. Our aims are: (i) to compare different phase-field fracture formulations applied to thin glass…
We propose a scheme to achieve breathing kagome moir\'e superlattices using three twisted layers of transition metal dichalcogenides. In this scheme, the top and bottom layers are twisted relative to the middle layer by small angles…
Direct air capture (DAC) with solid sorbents such as metal-organic frameworks (MOFs) is a promising approach for negative carbon emissions. Computational materials screening can help identify promising materials from the vast chemical space…
This work is devoted to the development of an efficient and robust technique for accurate capturing of the electric field in multi-material problems. The formulation is based on the finite element method enriched by the introduction of…
In the analysis of composite materials with heterogeneous microstructures, full resolution of the heterogeneities using classical numerical approaches can be computationally prohibitive. This paper presents a micromechanics-enhanced finite…
Modeling microstructure evolution in electrochemical systems is vital for understanding the mechanism of various electrochemical processes. In this work, we propose a general phase field framework that is fully variational and thus…
Moire superlattices of transition metal dichalcogenide (TMD) bilayers have been shown to host correlated electronic states, which arises from the interplay of emergent moire potential and long-range Coulomb interactions. Here we…
The response of many materials to applied forces and boundary constraints depends upon internal geometric changes at multiple submacroscopic levels. Hierarchical structured deformations provide a mathematical setting for the description of…
The construction of accurate interatomic potentials, and related fields of forces, from equilibrium conformational distributions of molecules is a crucial step in coarse-grained modeling. In this work we show that in order to develop…
Interlayer excitons confined in bilayer heterostructures of transition metal dichalcogenides (TMDs) offer a promising route to implement two-dimensional dipolar superfluids. Here, we study the experimental conditions necessary for the…
It is now well established theoretically and experimentally that a moir\'e pattern, due to a rotation of two atomic layers with respect to each other, creates low-energy flat bands. First discovered in twisted bilayer graphene, these new…
Moire engineering in two-dimensional transition metal dichalcogenides enables access to correlated quantum phenomena. Realizing such effects demands simultaneous control over twist angle and material composition to modulate phonons,…
We propose a variational phase-field model of fracture capable of accounting for arbitrary closed convex strength domains. Unlike traditional models based on Ambrosio and Tortorelli regularization, the phase-field variable does not affect…
The properties of $\mathrm{MoS_2}$ can be tuned or optimized through doping. In particular, Ni doping has been shown to improve the performance of $\mathrm{MoS_2}$ for various applications, including catalysis and tribology. To enable…
In the present paper, the material parameters of the isotropic relaxed micromorphic model derived for a specific metamaterial in a previous contribution are used to model its transmission properties. Specifically, the reflection and…
The efficient extraction of force constants (FCs) is crucial for the analysis of many thermodynamic materials properties. Approaches based on the systematic enumeration of finite differences scale poorly with system size and can rarely…
Decoding the self-assembly mechanism of metal-organic frameworks is a crucial step in reducing trial-and-error tests in their synthesis protocols. Atomistic simulations have proven essential in revealing molecular-level features of MOF…
This article offers a new perspective for the mechanics of solids using moving Cartan's frame, specifically discussing a mixed variational principle in non-linear elasticity. We treat quantities defined on the co-tangent bundles of…
Polymer simulation with both accuracy and efficiency is a challenging task. Machine learning (ML) forcefields have been developed to achieve both the accuracy of ab initio methods and the efficiency of empirical force fields. However,…