A molecular dynamics study of thermal conductivity of zirconium hydride

Kenji Konashi, Tamio Ikeshoji, Yoshiyuki Kawazoe, Hideki Matsui

Research output: Contribution to journalConference article

31 Citations (Scopus)

Abstract

Phonon contribution to thermal conductivity of ZrH1.6 is studied by nonequilibrium molecular dynamics (NEMD) method. Calculated thermal conductivities were compared with the values estimated from experiment results. The difference between simulated and experimental values is acceptable, considering no adjustment on potential function used in NEMD and uncertainty in estimation of the experimental value by Wiedemann-Franz relationship. The analysis of vibrational modes has been done by equilibrium molecular dynamics (EMD) method. It was pointed out that the high frequency vibration mode of hydrogen is important for heat conduction in ZrH1.6.

Original languageEnglish
Pages (from-to)279-282
Number of pages4
JournalJournal of Alloys and Compounds
Volume356-357
DOIs
Publication statusPublished - 2003 Aug 11
EventProceedings of the Eight International Symposium on Metal Hyd (MH 2002) - Annecy, France
Duration: 2002 Sep 22002 Sep 6

Keywords

  • Molecular dynamics
  • Thermal conductivity
  • Zirconium hydride

ASJC Scopus subject areas

  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

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