Journal
JOURNAL OF ALLOYS AND COMPOUNDS
Volume 485, Issue 1-2, Pages 488-492Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2009.05.146
Keywords
ZnTe; Molecular dynamics simulation; Thermal conductivity; Tersoff's potential; Green-Kubo formulism
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Funding
- Scientific Research Foundation for the Returned Overseas Chinese Scholars
- State Education Ministry of China
- National Science Foundation of China [S0672017]
- Shanghai Supercomputer Center
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The thermal conductivity of ZnTe with zinc-blende structure has been computed by equilibrium molecular dynamics method based on Green-Kubo formalism. A Tersoff's potential is adopted in the simulation to model the atomic interactions. The calculations are performed as a function of temperature up to 800 K. The calculated thermal conductivities are in agreement with the experimental values between 150 K and 300 K, while the results above the room temperature are comparable with the Slack's equation. (C) 2009 Elsevier B.V. All rights reserved.
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