Related papers: Comparing quantum, molecular and continuum models …
A continuum mixture theory is formulated for large deformations, thermal effects, phase interactions, and degradation of soft biologic tissues. Such tissues consist of one or more solid and fluid phases and can demonstrate nonlinear…
We present an accurate machine learning (ML) model for atomistic simulations of carbon, constructed using the Gaussian approximation potential (GAP) methodology. The potential, named GAP-20, describes the properties of the bulk crystalline…
The COMPASS force field has been successfully applied in a large number of materials simulations, including the analysis of structural, electrical, thermal, and mechanical properties of carbon nanoparticles. This force field has been…
We propose a 2D graphene structure containing atomic ensemble as a platform for implementing nanoscale enhanced coherent interactions of plasmonic fields with resonant atomic systems. We determine the graphene surface plasmon modes, and the…
This work is motivated by discrete-to-continuum modeling of the mechanics of a graphene sheet, which is a single-atom thick macromolecule of carbon atoms covalently bonded to form a hexagonal lattice. The strong covalent bonding makes the…
This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrates, gate dielectrics and edge effects on the properties of…
In this paper, we extend the discrete-to-continuum procedure we developed in our previous work to derive a continuum variational model for a hexagonal twisted bilayer material in which one layer is fixed. We use a discrete energy containing…
The effect of the initial uniaxial stress and a surrounding elastic matrix on the transverse vibration response of a single-layered graphene sheet (SLGS) is investigated through a theoretical formulation that is based on the nonlocal…
Graphene is one of the stiffest known materials, with a Young's modulus of 1 TPa, making it an ideal candidate for use as a reinforcement in high-performance composites. However, being a one-atom thick crystalline material, graphene poses…
The limits of reversible deformation in graphene under various loadings are examined using lattice-dynamical stability analysis. This information is then used to construct a comprehensive lattice-stability limit surface for graphene, which…
A quasi-2D semiconductor carbon allotrope called tetrahexcarbon, also named tetragraphene, was recently proposed featuring an unusual structure combining squared and hexagonal rings. Mechanical and electronic properties of tetragraphene…
Graphene on $L1_0$-FePd(001), which has been experimentally studied in recent years, is a heterogeneous interface with a significant lattice symmetry mismatch between the honeycomb structure of graphene and tetragonal alloy surface. In this…
An existing hyperelastic membrane model for graphene calibrated from ab-initio data (Kumar and Parks, 2014) is adapted to curvilinear coordinates and extended to a rotation-free shell formulation based on isogeometric finite elements.…
Graphene and some graphene like two dimensional materials; hexagonal boron nitride (hBN) and silicene have unique mechanical properties which severely limit the suitability of conventional theories used for common brittle and ductile…
In this letter, we study the stability of the domain model for lithium intercalated graphite in stages III and II by means of Density Functional Theory and Kinetic Lattice Monte Carlo simulations. We find that the domain model is either…
The resistance to failure through tearing is a crucial mechanical property for the application of different elastomers. In this work, graphene nanoplatelets (GNPs) were introduced into a fluoroelastomer (FKM) matrix with the aim of…
We present a unique experimental configuration that allows us to determine the interfacial forces on nearly parallel plates made from the thinnest possible mechanical structures, single and few layer graphene membranes. Our approach…
We present a new semi-empirical potential for graphene, which includes also an out-of-plane energy term. This novel potential is developed from density functional theory (DFT) calculations for small numbers of atoms, and can be used for…
Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…
The wettability of monolayer and multilayer graphene remains a topic of longstanding debate. Here, we combined first-principles molecular dynamics simulations accelerated with the atomic cluster expansion machine learning interatomic…