We extend the phase field crystal (PFC) framework to quantitative modeling of
polycrystalline graphene. PFC modeling is a powerful multiscale method for finding the …

This paper introduces a new structural phase field crystal (PFC) type model that expands the
PFC methodology to a wider class of structurally complex crystal structures than previously …

A key challenge in large-scale graphene fabrication and application is controlling the grain
boundaries (GBs) in polycrystalline graphene grown by chemical vapor deposition (CVD) …

A computational method is developed for the study of mechanical response and fracture
behavior of phase field crystals (PFC), to overcome a limitation of the PFC dynamics which …

We extend the three-point XPFC model of Seymour & Provatas (Seymour & Provatas 2016
Phys. Rev. B 93, 035447 (doi: 10.1103/PhysRevB. 93.035447)) to two components to …

Grain boundaries in graphene are inherent in wafer-scale samples prepared by chemical
vapor deposition. They can strongly influence the mechanical properties and electronic and …

Atomically thin two-dimensional heterostructures are a promising, novel class of materials
with ground-breaking properties. The possibility of choosing many constituent components …

We study heat transport across individual grain boundaries in suspended monolayer
graphene using extensive classical molecular dynamics (MD) simulations. We construct …

Understanding the grain size-dependent failure behavior of polycrystalline graphene is
important for its applications both structurally and functionally. Here we perform molecular …

We introduce a phase-field crystal model that creates an array of complex three-and two-
dimensional crystal structures via a numerically tractable three-point correlation function …