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Molecular Simulation Volume 30, 2004 - Issue 13-15: International Conference on Molecular Simulation, Tsukuba, 2004
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Original Articles

Perturbed Molecular Dynamics for Calculating Thermal Conductivity of Zirconia

M. Yoshiya Japan Fine Ceramics Center, 2-4-1 Mutsuno, Atsuta-ku, Nagoya, 456-8587, JapanCorrespondence[email protected]
,
A. Harada Fujitsu Kyushu System Engineering Limited, Momochihama 2-2-1, Sawara-ku, 814-8589, Fukuoka, Japan
,
M. Takeuchi Fujitsu Limited, Nakase 1-9-3, Mihama-ku, Chiba, 261-8588, Japan
,
K. Matsunaga Institute of Engineering Innovation, The University of Tokyo, 2-11-16, Yayoi, Bunkyo-ku, Tokyo, 113-8656, Japan
&
H. Matsubara Japan Fine Ceramics Center, 2-4-1 Mutsuno, Atsuta-ku, Nagoya, 456-8587, Japan
Pages 953-961 | Received 02 Feb 2004, Accepted 03 Mar 2004, Published online: 17 Jul 2006

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Shigeki Matsunaga. (2022) Molecular dynamics study on the structure and transport properties of molten Li2SO4-Na2SO4 system. Physics and Chemistry of Liquids 60:2, pages 190-202.
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Articles from other publishers (25)

Masato Yoshiya, Atsutomo Nakamura, Susumu Fujii, Yu Oshima, Tatsuya Yokoi & Katsuyuki Matsunaga. (2022) Frontiers of Novel Functionality at Dislocation Cores転位に形成される機能コアの最前線. Materia Japan 61:10, pages 629-633.
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Katsuyuki Matsunaga, Masato Yoshiya, Naoya Shibata, Hiromichi Ohta & Teruyasu Mizoguchi. (2022) Ceramic science of crystal defect cores. Journal of the Ceramic Society of Japan 130:8, pages 648-667.
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Susumu Fujii & Atsuto Seko. (2022) Structure and lattice thermal conductivity of grain boundaries in silicon by using machine learning potential and molecular dynamics. Computational Materials Science 204, pages 111137.
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Ryo Kobayashi, Koki Nakano & Masanobu Nakayama. (2022) Non-equilibrium molecular dynamics study on atomistic origin of grain boundary resistivity in NASICON-type Li-ion conductor. Acta Materialia 226, pages 117596.
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Susumu Fujii, Kohei Funai, Tatsuya Yokoi & Masato Yoshiya. (2021) Grain-size dependence and anisotropy of nanoscale thermal transport in MgO. Applied Physics Letters 119:23.
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Wataru Sekimoto, Susumu Fujii & Masato Yoshiya. (2021) Direct numerical analyses of nanoscale thermal transport near MgO edge dislocations. Scripta Materialia 202, pages 113991.
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Kohei Shimamura, Yusuke Takeshita, Shogo Fukushima, Akihide Koura & Fuyuki Shimojo. (2021) Estimating thermal conductivity of α-Ag2Se using ANN potential with Chebyshev descriptor. Chemical Physics Letters 778, pages 138748.
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Kohei Shimamura, Yusuke Takeshita, Shogo Fukushima, Akihide Koura & Fuyuki Shimojo. (2020) Computational and training requirements for interatomic potential based on artificial neural network for estimating low thermal conductivity of silver chalcogenides. The Journal of Chemical Physics 153:23.
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Shogo Fukushima, Kohei Shimamura, Akihide Koura & Fuyuki Shimojo. (2020) Molecular Dynamics Study of Thermal Conductivity of Silver Chalcogenides. physica status solidi (b) 257:11, pages 2000183.
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Norihiko Takahashi, Yu Liu & Chioko Kaneta. (2020) Materials informatics approach for design of Si/Ge layered nanostructures with low thermal conductivity. Japanese Journal of Applied Physics 59:5, pages 051005.
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Susumu Fujii, Tatsuya Yokoi, Craig A. J. Fisher, Hiroki Moriwake & Masato Yoshiya. (2020) Quantitative prediction of grain boundary thermal conductivities from local atomic environments. Nature Communications 11:1.
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Xueming Yang, Congcong Duan, Jiangxin Xu, Yuanbin Liu & Bingyang Cao. (2019) A numerical study on the thermal conductivity of H2O/CO2/H2 mixtures in supercritical regions of water for coal supercritical water gasification system. International Journal of Heat and Mass Transfer 135, pages 413-424.
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Susumu Fujii, Tatsuya Yokoi & Masato Yoshiya. (2019) Atomistic mechanisms of thermal transport across symmetric tilt grain boundaries in MgO. Acta Materialia 171, pages 154-162.
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Susumu Fujii, Masato Yoshiya & Craig A. J. Fisher. (2018) Quantifying Anharmonic Vibrations in Thermoelectric Layered Cobaltites and Their Role in Suppressing Thermal Conductivity. Scientific Reports 8:1.
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Chao Li, Yawei Shen, Rong Huang, Akihito Kumamoto, Shiyou Chen, Chenmin Dai, Masato Yoshiya, Susumu Fujii, Kohei Funai, Craig A. J. Fisher, Yifeng Wang, Ruijuan Qi, Chun-Gang Duan, Lin Pan, Junhao Chu, Tsukasa Hirayama & Yuichi Ikuhara. (2018) Hierarchically Structured Thermoelectric Materials in Quaternary System Cu–Zn–Sn–S Featuring a Mosaic-type Nanostructure. ACS Applied Nano Materials 1:6, pages 2579-2588.
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Susumu Fujii & Masato Yoshiya. (2015) Manipulating Thermal Conductivity by Interfacial Modification of Misfit-Layered Cobaltites Ca3Co4O9. Journal of Electronic Materials 45:3, pages 1217-1226.
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Masato Yoshiya. (2016) Approaches toward Thermoelectric Materials by Computational Materials Science. Materia Japan 55:7, pages 320-324.
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Shigeki Matsunaga. (2015) Effect of Greenhouse Gases Dissolved in Seawater. International Journal of Molecular Sciences 17:1, pages 45.
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Susumu Fujii, Masato Yoshiya, Akuto Yumura, Yohei Miyauchi, Masahiro Tada & Hideyuki Yasuda. (2013) Impact of Dynamic Interlayer Interactions on Thermal Conductivity of Ca3Co4O9. Journal of Electronic Materials 43:6, pages 1905-1915.
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Shigeki Matsunaga. (2014) A molecular dynamics study of structure and thermal properties of carbon dioxide in sodium chloride aqueous solution. Journal of Physics: Conference Series 490, pages 012158.
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D.O. Demchenko & D.B. Ameen. (2014) Lattice thermal conductivity in bulk and nanosheet NaxCoO2. Computational Materials Science 82, pages 219-225.
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H. Tong, X. S. Miao, X. M. Cheng, H. Wang, L. Zhang, J. J. Sun, F. Tong & J. H. Wang. (2011) Thermal conductivity of chalcogenide material with superlatticelike structure. Applied Physics Letters 98:10.
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Masahiro Tada, Masato Yoshiya & Hideyuki Yasuda. (2010) Effect of Ionic Radius and Resultant Two-Dimensionality of Phonons on Thermal Conductivity in M x CoO2 (M = Li, Na, K) by Perturbed Molecular Dynamics. Journal of Electronic Materials 39:9, pages 1439-1445.
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Tatsumi Arima, Sho Yamasaki, Kazuya Idemitsu & Yaohiro Inagaki. (2008) Equilibrium and nonequilibrium molecular dynamics simulations of heat conduction in uranium oxide and mixed uranium?plutonium oxide. Journal of Nuclear Materials 376:2, pages 139-145.
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Feng Zhang, Qun Bo Fan, Fu Chi Wang & Hui Ling Zhang. (2008) Perturbation Molecular Dynamics Simulation of Thermal Conductivity of Zirconia. Key Engineering Materials 368-372, pages 1325-1327.
Crossref

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