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Ala_Nissila_PhysRevB.100.165412.pdf (5.66 MB)

Phase-field crystal model for heterostructures

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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-Nissila
Atomically 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 B

Volume

100

Publisher

American Physical Society (APS)

Version

  • VoR (Version of Record)

Rights holder

© American Physical Society

Publisher 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.100.165412

Acceptance date

2019-10-02

Publication date

2019-10-16

Copyright date

2019

ISSN

2469-9950

eISSN

2469-9969

Language

  • en

Depositor

Prof Tapio Ala-Nissila Deposit date: 22 October 2019

Article number

165412

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