Study of lattice thermal conductivity of alpha-zirconium by molecular dynamics simulation

doi:10.1088/1674-1056/22/7/076601

Abstract The non-equilibrium molecular dynamics method is adapted to calculate the phonon thermal conductivity of alphazirconium.By exchanging velocities of atoms in different regions, the stable heat flux and the temperature gradient are established to calculate the thermal conductivity. The phonon thermal conductivities under different conditions, such as different heat exchange frequencies, different temperatures, different crystallographic orientations, and crossing grain boundary (GB), are studied in detail with considering the finite size effect. It turns out that the phonon thermal conductivity decreases with the increase of temperature, and displays anisotropies along different crystallographic orientations. The phonon thermal conductivity in [0001] direction (close-packed plane) is largest, while the values in other two directions of [2110] and [0110] are relatively close. In the region near GB, there is a sharp temperature drop, and the phonon thermal conductivity is about one-tenth of that of the single crystal at 550 K, suggesting that the GB may act as a thermal barrier in the crystal.

Keywords: alpha-zirconium lattice thermal conductivity molecular dynamics simulation

Received: 11 August 2012
Revised: 15 January 2013
Accepted manuscript online:

PACS:	66.70.-f	(Nonelectronic thermal conduction and heat-pulse propagation in solids;thermal waves)
	65.40.-b	(Thermal properties of crystalline solids)
	44.10.+i	(Heat conduction)
	02.30.Em	(Potential theory)

Fund: Project supported by the National Basic Research Program of China (Grant No. 2010CB731601).

Corresponding Authors: Lai Wen-Sheng
E-mail: wslai@tsinghua.edu.cn

Cite this article:

Wu Tian-Yu (武天宇), Lai Wen-Sheng (赖文生), Fu Bao-Qin (付宝勤) Study of lattice thermal conductivity of alpha-zirconium by molecular dynamics simulation 2013 Chin. Phys. B 22 076601

[1]	Wooding S J, Howe L M, Gao F, Calder A F and Bacon D J 1998 J. Nucl. Mater. 254 191
[2]	Gao F, Bacon D J, Howe L M and So C B 2001 J. Nucl. Mater. 294 288
[3]	Wooding S J and Bacon D J 1997 Philosophical Magazine A 76 1033
[4]	Yamanaka S, Yamada K, Kurosaki K, Uno M, Takeda K, Anada H, Matsuda T and Kobayashi S 2002 J. Nucl. Mater. 294 94
[5]	Tsuchiya B, Huang J, Konashi K, Teshigawara M and Yamawaki M 2001 J. Nucl. Mater. 289 329
[6]	Raabe D, Xiang J Z and Wu X H 2002 Computational Materials Science (Beijing: Chemical Industry Press) p. 60 (in Chinese)
[7]	Schelling P K, Phillpot S R and Keblinski P 2002 Phys. Rev. B 65 144306
[8]	Xia R H, Tian X G and Shen Y P 2010 Acta Mech. Sin. 26 599
[9]	Maiti A, Mahan G D and Pantelides S T 1997 Solid State Commun. 102 517
[10]	Heino P and Ristolainen E 2003 Microelectron. J. 34 773
[11]	Wang Z H and Li Z X 2006 Appl. Therm. Eng. 26 2063
[12]	Wagner G J, Jones R E, Templeton J A and Parks M L 2008 Comput. Methods Appl. Mech. Eng. 197 3351
[13]	Kaburaki H, Li J and Yip S 1999 Mater. Res. Soc. 538 503
[14]	Maeda A 1995 Phys. Rev. E 52 234
[15]	Mingo N, Yang L, Li D and Majumdar A 2003 Nano Lett. 3 1713
[16]	Abramson A R, Tien C L and Majumdar A 2002 J. Heat Transfer 124 963
[17]	Gu X K and Cao B Y 2007 Chin. Phys. 16 3777
[18]	Zhang M P, Zhong W R and Ai B Q 2011 Chin. Phys. B 20 100508
[19]	Fu B Q, LaiWS, Yuan Y, Xu H Y and LiuW2012 J. Nucl. Mater. 427 268
[20]	Volz S G and Chen G 1999 Physica B 263 709
[21]	Volz S G and Chen G 1999 Appl. Phys. Lett. 75 2056
[22]	Ikeshoji T and Hafskjold B 1994 Mol. Phys. 81 251
[23]	MullerPlathe F 1997 J. Chem. Phys. 106 6082
[24]	Mendelev M I and Ackland G J 2007 Phil. Mag. Lett. 87 349
[25]	Nose S 1984 J. Chem. Phys. 81 511
[26]	Parrinello M and Rahman J 1981 Appl. Phys. 52 7182
[27]	Nose S and Klein M L 1983 Mol. Phys. 50 1055
[28]	Gear C W 1966 ANL Report, No. ANL-7126
[29]	Goldak J, Lloyd L T and Barrett C S 1966 Phys. Rev. 144 478
[30]	Oligschleger C and Schön J C 1999 Phys. Rev. B 59 4125
[31]	Shen Y F 2005 Basic Course of Solid State Physics (Beijing: Chemical Industry Press) p. 260 (in Chinese)
[32]	Castejon H J 2003 J. Phys. Chem. B 107 826
[33]	Fink J K and Leibowitz L 1995 J. Nucl. Mater. 226 44
[34]	Chen H, You S W, Hu Y F and Lü Y H 1993 Rare Metal Mater. Eng. 22 67 (in Chinese)
[35]	Crocombette J P and Gelebart L 2009 J. Appl. Phys. 106 083520

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Study of lattice thermal conductivity of alpha-zirconium by molecular dynamics simulation

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