Kapitza thermal resistance across individual grain boundaries in graphene

Khatereh Azizi, Petri Hirvonen, Zheyong Fan, Ari Harju, Ken Elder, Tapio Ala-Nissilä, S. Mehdi Vaez Allaei

Research output: Contribution to journalArticleScientificpeer-review

30 Citations (Scopus)


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-Bütticker calculations.
Original languageEnglish
Pages (from-to)384-390
Publication statusPublished - 2017
MoE publication typeA1 Journal article-refereed


  • grain boundary
  • Kapitza resistance
  • graphene
  • molecular dynamics
  • phase field crystal


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