A molecular dynamics study of thermal conductivity of zirconium hydride

Kenji Konashi, Tamio Ikeshoji, Yoshiyuki Kawazoe, Hideki Matsui

Research output: Contribution to journalConference articlepeer-review

36 Citations (Scopus)


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
Publication statusPublished - 2003 Aug 11
EventProceedings of the Eight International Symposium on Metal Hyd (MH 2002) - Annecy, France
Duration: 2002 Sept 22002 Sept 6


  • Molecular dynamics
  • Thermal conductivity
  • Zirconium hydride


Dive into the research topics of 'A molecular dynamics study of thermal conductivity of zirconium hydride'. Together they form a unique fingerprint.

Cite this