Phonons contribute an appreciable proportion of the thermal conductivity of iron-based structural materials used in the nuclear industry. The decrease in thermal conductivity caused by defects such as dislocations will decrease the efficiency of nuclear reactors or lead to melting failure under transient heat flow. However, the phonon–dislocation scattering rate in iron is unknown, and the details of the scattering process have not been well studied. In this paper, the effect of dislocations on lattice thermal conductivity in pure iron is studied using molecular dynamics simulations. The temperature distribution in the neighborhood of the dislocation, the spectral heat flux, and the frequency-dependent phonon mean free paths are obtained. From a comparison with the results for a perfect crystal, we find that the dislocation can significantly decrease the lattice thermal conductivity. By using an average phonon group velocity, the phonon–dislocation scattering rate under a given dislocation density is obtained from the phonon mean free paths. Moreover, eigenmode analysis of a dislocation dipole model indicates that the phonons have a certain degree of localization, which reduces their ability to transport heat. Our study reveals the details of the phonon–dislocation scattering process and may help to interpret the reduced thermal conductivity caused by the dislocations that are generated during the service lives of iron-based structural materials.
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31 January 2020
Research Article|
January 28 2020
Molecular dynamics simulations of the effect of dislocations on the thermal conductivity of iron
Yandong Sun
;
Yandong Sun
1
Laboratory of Advanced Materials, School of Materials Science and Engineering, Tsinghua University
, Beijing 100084, People’s Republic of China
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Yanguang Zhou;
Yanguang Zhou
2
Department of Mechanical and Aerospace Engineering, University of California Los Angeles
, Los Angeles, California 90095, USA
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Jian Han;
Jian Han
3
State Key Laboratory of New Ceramics and Fine Processing, School of Materials Science and Engineering, Tsinghua University
, Beijing 100084, People’s Republic of China
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Ming Hu
;
Ming Hu
a)
4
Department of Mechanical Engineering, University of South Carolina
, Columbia, South Carolina 29208, USA
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Ben Xu
;
Ben Xu
b)
1
Laboratory of Advanced Materials, School of Materials Science and Engineering, Tsinghua University
, Beijing 100084, People’s Republic of China
3
State Key Laboratory of New Ceramics and Fine Processing, School of Materials Science and Engineering, Tsinghua University
, Beijing 100084, People’s Republic of China
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b)
Author to whom correspondence should be addressed: [email protected]
J. Appl. Phys. 127, 045106 (2020)
Article history
Received:
September 12 2019
Accepted:
January 09 2020
Citation
Yandong Sun, Yanguang Zhou, Jian Han, Ming Hu, Ben Xu, Wei Liu; Molecular dynamics simulations of the effect of dislocations on the thermal conductivity of iron. J. Appl. Phys. 31 January 2020; 127 (4): 045106. https://doi.org/10.1063/1.5127037
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