A molecular dynamics study of thermal conductivity of zirconium hydride

Kenji Konashi; Tamio Ikeshoji; Yoshiyuki Kawazoe; Hideki Matsui

doi:10.1016/S0925-8388(03)00171-3

A molecular dynamics study of thermal conductivity of zirconium hydride

Kenji Konashi, Tamio Ikeshoji, Yoshiyuki Kawazoe, Hideki Matsui

Research output: Contribution to journal › Conference article › peer-review

36 Citations (Scopus)

Abstract

Phonon contribution to thermal conductivity of ZrH_1.6 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 ZrH_1.6.

Original language	English
Pages (from-to)	279-282
Number of pages	4
Journal	Journal of Alloys and Compounds
Volume	356-357
DOIs	https://doi.org/10.1016/S0925-8388(03)00171-3
Publication status	Published - 2003 Aug 11
Event	Proceedings of the Eight International Symposium on Metal Hyd (MH 2002) - Annecy, France Duration: 2002 Sept 2 → 2002 Sept 6

Keywords

Molecular dynamics
Thermal conductivity
Zirconium hydride

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10.1016/S0925-8388(03)00171-3

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title = "A molecular dynamics study of thermal conductivity of zirconium hydride",

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.",

keywords = "Molecular dynamics, Thermal conductivity, Zirconium hydride",

author = "Kenji Konashi and Tamio Ikeshoji and Yoshiyuki Kawazoe and Hideki Matsui",

year = "2003",

month = aug,

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doi = "10.1016/S0925-8388(03)00171-3",

language = "English",

volume = "356-357",

pages = "279--282",

journal = "Journal of Alloys and Compounds",

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publisher = "Elsevier BV",

note = "Proceedings of the Eight International Symposium on Metal Hyd (MH 2002) ; Conference date: 02-09-2002 Through 06-09-2002",

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TY - JOUR

T1 - A molecular dynamics study of thermal conductivity of zirconium hydride

AU - Konashi, Kenji

AU - Ikeshoji, Tamio

AU - Kawazoe, Yoshiyuki

AU - Matsui, Hideki

PY - 2003/8/11

Y1 - 2003/8/11

N2 - 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.

AB - 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.

KW - Molecular dynamics

KW - Thermal conductivity

KW - Zirconium hydride

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U2 - 10.1016/S0925-8388(03)00171-3

DO - 10.1016/S0925-8388(03)00171-3

M3 - Conference article

AN - SCOPUS:0042063798

SN - 0925-8388

VL - 356-357

SP - 279

EP - 282

JO - Journal of Alloys and Compounds

JF - Journal of Alloys and Compounds

T2 - Proceedings of the Eight International Symposium on Metal Hyd (MH 2002)

Y2 - 2 September 2002 through 6 September 2002

ER -

A molecular dynamics study of thermal conductivity of zirconium hydride

Abstract

Keywords

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