期刊
CARBON
卷 125, 期 -, 页码 384-390出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.carbon.2017.09.059
关键词
Grain boundary; Kapitza resistance; Graphene; Molecular dynamics; Phase field crystal
资金
- Academy of Finland through its Centres of Excellence Program [251748]
- Iran Ministry of Science and Technology
- Foundation for Aalto University Science and Technology
- Vilho, Yrjo and Kalle Vaisala Foundation of the Finnish Academy of Science and Letters
- National Natural Science Foundation of China [11404033]
- National Science Foundation [DMR-1506634]
- Research Council of the University of Tehran
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1506634] Funding Source: National Science Foundation
We study heat transport across individual grain boundaries in suspended monolayer graphene using extensive classical molecular dynamics (MD) simulations. We construct bicrystalline graphene samples containing grain boundaries with symmetric tilt angles using the two-dimensional phase field crystal method and then relax the samples with MD. The corresponding Kapitza resistances are then computed using nonequilibrium MD simulations. We find that the Kapitza resistance depends strongly on the tilt angle and shows a clear correlation with the average density of defects in a given grain boundary, but is not strongly correlated with the grain boundary line tension. We also show that quantum effects are significant in quantitative determination of the Kapitza resistance by applying the mode-by-mode quantum correction to the classical MD data. The corrected data are in good agreement with quantum mechanical Landauer-Butticker calculations. (C) 2017 Elsevier Ltd. All rights reserved.
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