Coarse-grained modeling of crystals by the amplitude expansion of the phase-field crystal model: an overview

M Salvalaglio, KR Elder - Modelling and Simulation in Materials …, 2022 - iopscience.iop.org
Comprehensive investigations of crystalline systems often require methods bridging
atomistic and continuum scales. In this context, coarse-grained mesoscale approaches are …

Dynamics of fluctuations and thermal buckling in graphene from a phase-field crystal model

E Granato, KR Elder, SC Ying, T Ala-Nissila - Physical Review B, 2023 - APS
We study the effects of thermal fluctuations and pinned boundaries in graphene membranes
by using a phase-field crystal model with out-of-plane deformations. For sufficiently long …

Phase ordering, transformation, and grain growth of two-dimensional binary colloidal crystals: A phase field crystal modeling

D Taha, SR Dlamini, SK Mkhonta, KR Elder… - Physical Review …, 2019 - APS
The formation and dynamics of a wide variety of binary two-dimensional ordered structures
and superlattices are investigated through a phase field crystal model with sublattice …

Dynamic scaling of out-of-plane fluctuations in freestanding graphene

E Granato, M Greb, KR Elder, SC Ying, T Ala-Nissila - Physical Review B, 2022 - APS
We study the dynamical behavior of the mean-square displacement of height fluctuations of
freestanding graphene using a phase-field-crystal model introduced recently. We find that …

Controlling the energy of defects and interfaces in the amplitude expansion of the phase-field crystal model

M Salvalaglio, R Backofen, A Voigt, KR Elder - Physical Review E, 2017 - APS
One of the major difficulties in employing phase-field crystal (PFC) modeling and the
associated amplitude (APFC) formulation is the ability to tune model parameters to match …

A moiré theory for probing grain boundary structure in graphene

E Annevelink, ZJ Wang, G Dong, HT Johnson… - Acta Materialia, 2021 - Elsevier
Multiscale microscopy spanning the atomistic, moiré, and meso scales has enabled
engineering the equilibrium structure of graphene. However, temporal restrictions on in …

Mechanical relaxation and fracture of phase field crystals

W Zhou, J Wang, Z Wang, ZF Huang - Physical Review E, 2019 - APS
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 …

Yielding and jerky plasticity of tilt grain boundaries in high-temperature graphene

W Zhou, J Wang, B Lin, Z Wang, J Li, ZF Huang - Carbon, 2019 - Elsevier
Graphene is well known for its extraordinary mechanical properties combining brittleness
and ductility. While most mechanical studies of graphene focused on the strength and brittle …

Adaptive mesh simulations of polycrystalline materials using a Cartesian representation of an amplitude expansion of the phase-field-crystal model

M Berčič, G Kugler - Physical Review E, 2018 - APS
This paper introduces improvements to an amplitude expansion of the phase-field-crystal
model. An auxiliary field describing local grain rotation is introduced and used to enable the …

Striped, honeycomb, and twisted moiré patterns in surface adsorption systems with highly degenerate commensurate ground states

KR Elder, CV Achim, E Granato, SC Ying, T Ala-Nissila - Physical Review B, 2017 - APS
Atomistically thin adsorbate layers on surfaces with a lattice mismatch display complex
spatial patterns and ordering due to strain-driven self-organization. In this work, a general …