Ala_Nissila_PhysRevB.100.165412.pdf (5.66 MB)
Phase-field crystal model for heterostructures
journal contribution
posted on 2019-10-22, 13:45 authored by Petri Hirvonen, Vili Heinonen, Haikuan Dong, Zheyong Fan, Ken R Elder, Tapio Ala-NissilaTapio Ala-NissilaAtomically thin two-dimensional heterostructures are a promising, novel class of materials with groundbreaking properties. The possibility of choosing many constituent components and their proportions allows
optimization of these materials to specific requirements. The wide adaptability comes with a cost of large
parameter space making it hard to experimentally test all the possibilities. Instead, efficient computational
modeling is needed. However, large range of relevant time and length scales related to physics of polycrystalline
materials poses a challenge for computational studies. To this end, we present an efficient and flexible phase-field
crystal model to describe the atomic configurations of multiple atomic species and phases coexisting in the same
physical domain. We extensively benchmark the model for two-dimensional binary systems in terms of their
elastic properties and phase boundary configurations and their energetics. As a concrete example, we demonstrate
modeling lateral heterostructures of graphene and hexagonal boron nitride. We consider both idealized bicrystals
and large-scale systems with random phase distributions. We find consistent relative elastic moduli and lattice
constants, as well as realistic continuous interfaces and faceted crystal shapes. Zigzag-oriented interfaces are
observed to display the lowest formation energy.
Funding
Academy of Finland through its QFT Center of Excellence Program grant (No. 312298).
National Science Foundation under Grant No. DMR-1506634
History
School
- Science
Department
- Mathematical Sciences
Published in
Physical Review BVolume
100Publisher
American Physical Society (APS)Version
- VoR (Version of Record)
Rights holder
© American Physical SocietyPublisher statement
This paper was published in the journal Physical Review B and the definitive published version is available at https://doi.org/10.1103/physrevb.100.165412Acceptance date
2019-10-02Publication date
2019-10-16Copyright date
2019ISSN
2469-9950eISSN
2469-9969Publisher version
Language
- en
Depositor
Prof Tapio Ala-Nissila Deposit date: 22 October 2019Article number
165412Usage metrics
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