Relationship between local coordinates and thermal conductivity in amorphous carbon

Emi Minamitani, Takuma Shiga, Makoto Kashiwagi, Ippei Obayashi

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)

Abstract

To determine the correlation between local structure and thermal conductivity of amorphous carbon, we investigated heat conduction in 216-atom systems with different densities (2.0-3.4 g/cm3) using the ab initio molecular dynamics approach. By applying the Allen-Feldman theory with interatomic force constants from ab initio calculations, we report a significant correlation between the thermal conductivity and the density. To clarify which structural characteristics in the high- and low-density cases determine the magnitude of thermal conductivity, we performed geometrical and topological analyses. Coordination number analysis and ring statistics revealed that the sp/sp2/sp3 bond ratios and topological characteristics correlate with density. We also demonstrated that these structural characteristics can be quantified using persistent homology analysis, providing a predictive model of thermal conductivity.

Original languageEnglish
Article number033408
JournalJournal of Vacuum Science and Technology A: Vacuum, Surfaces and Films
Volume40
Issue number3
DOIs
Publication statusPublished - May 1 2022

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films

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