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 …

Multiscale modeling of polycrystalline graphene: A comparison of structure and defect energies of realistic samples from phase field crystal models

P Hirvonen, MM Ervasti, Z Fan, M Jalalvand… - Physical Review B, 2016 - APS
We extend the phase field crystal (PFC) framework to quantitative modeling of
polycrystalline graphene. PFC modeling is a powerful multiscale method for finding the …

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 …

Modeling buckling and topological defects in stacked two-dimensional layers of graphene and hexagonal boron nitride

KR Elder, CV Achim, V Heinonen, E Granato… - Physical Review …, 2021 - APS
In this paper, a two-dimensional phase field crystal model of graphene and hexagonal boron
nitride (hBN) is extended to include out-of-plane deformations in stacked multilayer systems …

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 …

Liquid-substrate fluctuation effects on crystal growth and disordered hyperuniformity of two-dimensional materials

SK Mkhonta, ZF Huang, KR Elder - Physical Review Materials, 2024 - APS
We investigate the growth of two-dimensional (2D) crystals on fluctuating surfaces using a
phase-field crystal model that is relevant on atomic length and diffusive time scales …

[HTML][HTML] Phase-field crystal method for multiscale microstructures with cubic term

Z Chen, Y Hu, X He, T Xiao, L Hao, Y Ruan - Materials Today …, 2021 - Elsevier
One mode phase-field crystal model is introduced to describe morphological transition in the
presence of a cubic term. The application of the field leads to a comprehensive pattern …

Moiré patterns and inversion boundaries in graphene/hexagonal boron nitride bilayers

KR Elder, ZF Huang, T Ala-Nissila - Physical Review Materials, 2023 - APS
In this paper a systematic examination of graphene/hexagonal boron nitride (g/hBN) bilayers
is presented, through a recently developed two-dimensional phase field crystal model that …

Influence of misorientation on graphene Moiré patterns

M Smirman, D Taha, AK Singh, ZF Huang, KR Elder - Physical Review B, 2017 - APS
In this work the influence of film-substrate misorientation on the strain-induced ordering of
graphene films on various metallic surfaces is examined using a mesoscopic continuum …

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 …