Heat transport across graphene/hexagonal-BN tilted grain boundaries from phase-field crystal model and molecular dynamics simulations

Haikuan Dong, Petri Hirvonen, Zheyong Fan*, Ping Qian, Yanjing Su, Tapio Ala-Nissila

*Tämän työn vastaava kirjoittaja

Tutkimustuotos: LehtiartikkeliArticleScientificvertaisarvioitu

2 Sitaatiot (Scopus)

Abstrakti

We study the interfacial thermal conductance of grain boundaries (GBs) between monolayer graphene and hexagonal boron nitride (h-BN) sheets using a combined atomistic approach. First, realistic samples containing graphene/h-BN GBs with different tilt angles are generated using the phase-field crystal model developed recently [P. Hirvonen et al., Phys. Rev. B 100, 165412 (2019)] that captures slow diffusive relaxation inaccessible to molecular dynamics (MD) simulations. Then, large-scale MD simulations using the efficient GPUMD package are performed to assess heat transport and rectification properties across the GBs. We find that lattice mismatch between the graphene and h-BN sheets plays a less important role in determining the interfacial thermal conductance as compared to the tilt angle. In addition, we find no significant thermal rectification effects for these GBs.

AlkuperäiskieliEnglanti
Artikkeli235102
Sivumäärä8
JulkaisuJournal of Applied Physics
Vuosikerta130
Numero23
DOI - pysyväislinkit
TilaJulkaistu - 21 jouluk. 2021
OKM-julkaisutyyppiA1 Julkaistu artikkeli, soviteltu

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  • Kvanttiteknologian huippuyksikkö

    Alipour, S., Ala-Nissilä, T., Fan, Z., Tuorila, J. & Hirvonen, P.

    01/01/201831/12/2020

    Projekti: Academy of Finland: Other research funding

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