Topological descriptor of thermal conductivity in amorphous Si

Emi Minamitani, Takuma Shiga, Makoto Kashiwagi, Ippei Obayashi

Research output: Contribution to journalArticlepeer-review

Abstract

Quantifying the correlation between the complex structures of amorphous materials and their physical properties has been a longstanding problem in materials science. In amorphous Si, a representative covalent amorphous solid, the presence of a medium-range order (MRO) has been intensively discussed. However, the specific atomic arrangement corresponding to the MRO and its relationship with physical properties, such as thermal conductivity, remains elusive. We solved this problem by combining topological data analysis, machine learning, and molecular dynamics simulations. Using persistent homology, we constructed a topological descriptor that can predict thermal conductivity. Moreover, from the inverse analysis of the descriptor, we determined the typical ring features correlated with both the thermal conductivity and MRO. The results could provide an avenue for controlling material characteristics through the topology of the nanostructures.

Original languageEnglish
Article number244502
JournalJournal of Chemical Physics
Volume156
Issue number24
DOIs
Publication statusPublished - Jun 28 2022

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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