First principles calculation of lattice thermal conductivity of metals considering phononphonon and phononelectron scattering
Abstract
The effect of phononelectron (pe) scattering on lattice thermal conductivity is investigated for Cu, Ag, Au, Al, Pt, and Ni. We evaluate both phononphonon (pp) and pe scattering rates from first principles and calculate the lattice thermal conductivity (κ{sub L}). It is found that pe scattering plays an important role in determining the κ{sub L} of Pt and Ni at room temperature, while it has negligible effect on the κ{sub L} of Cu, Ag, Au, and Al. Specifically, the room temperature κ{sub L}s of Cu, Ag, Au, and Al predicted from densityfunctional theory calculations with the local density approximation are 16.9, 5.2, 2.6, and 5.8 W/m K, respectively, when only pp scattering is considered, while it is almost unchanged when pe scattering is also taken into account. However, the κ{sub L} of Pt and Ni is reduced from 7.1 and 33.2 W/m K to 5.8 and 23.2 W/m K by pe scattering. Even though Al has quite high electronphonon coupling constant, a quantity that characterizes the rate of heat transfer from hot electrons to cold phonons in the twotemperature model, pe scattering is not effective in reducing κ{sub L} owing to the relatively low pe scattering rates in Al. The difference in themore »
 Authors:
 School of Mechanical Engineering and the Birck Nanotechnology Center, Purdue University, West Lafayette, Indiana 47907 (United States)
 Publication Date:
 OSTI Identifier:
 22596797
 Resource Type:
 Journal Article
 Resource Relation:
 Journal Name: Journal of Applied Physics; Journal Volume: 119; Journal Issue: 22; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA)
 Country of Publication:
 United States
 Language:
 English
 Subject:
 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ALUMINIUM; COMPARATIVE EVALUATIONS; COPPER; COUPLING CONSTANTS; DENSITY FUNCTIONAL METHOD; DENSITY OF STATES; ELECTRON DENSITY; ELECTRONPHONON COUPLING; ELECTRONS; GOLD; HEAT TRANSFER; NICKEL; PHONONS; PLATINUM; SCATTERING; SILVER; TEMPERATURE RANGE 02730400 K; THERMAL CONDUCTIVITY
Citation Formats
Wang, Yan, Lu, Zexi, and Ruan, Xiulin, Email: ruan@purdue.edu. First principles calculation of lattice thermal conductivity of metals considering phononphonon and phononelectron scattering. United States: N. p., 2016.
Web. doi:10.1063/1.4953366.
Wang, Yan, Lu, Zexi, & Ruan, Xiulin, Email: ruan@purdue.edu. First principles calculation of lattice thermal conductivity of metals considering phononphonon and phononelectron scattering. United States. doi:10.1063/1.4953366.
Wang, Yan, Lu, Zexi, and Ruan, Xiulin, Email: ruan@purdue.edu. 2016.
"First principles calculation of lattice thermal conductivity of metals considering phononphonon and phononelectron scattering". United States.
doi:10.1063/1.4953366.
@article{osti_22596797,
title = {First principles calculation of lattice thermal conductivity of metals considering phononphonon and phononelectron scattering},
author = {Wang, Yan and Lu, Zexi and Ruan, Xiulin, Email: ruan@purdue.edu},
abstractNote = {The effect of phononelectron (pe) scattering on lattice thermal conductivity is investigated for Cu, Ag, Au, Al, Pt, and Ni. We evaluate both phononphonon (pp) and pe scattering rates from first principles and calculate the lattice thermal conductivity (κ{sub L}). It is found that pe scattering plays an important role in determining the κ{sub L} of Pt and Ni at room temperature, while it has negligible effect on the κ{sub L} of Cu, Ag, Au, and Al. Specifically, the room temperature κ{sub L}s of Cu, Ag, Au, and Al predicted from densityfunctional theory calculations with the local density approximation are 16.9, 5.2, 2.6, and 5.8 W/m K, respectively, when only pp scattering is considered, while it is almost unchanged when pe scattering is also taken into account. However, the κ{sub L} of Pt and Ni is reduced from 7.1 and 33.2 W/m K to 5.8 and 23.2 W/m K by pe scattering. Even though Al has quite high electronphonon coupling constant, a quantity that characterizes the rate of heat transfer from hot electrons to cold phonons in the twotemperature model, pe scattering is not effective in reducing κ{sub L} owing to the relatively low pe scattering rates in Al. The difference in the strength of pe scattering in different metals can be qualitatively understood by checking the amount of electron density of states that is overlapped with the Fermi window. Moreover, κ{sub L} is found to be comparable to the electronic thermal conductivity in Ni.},
doi = {10.1063/1.4953366},
journal = {Journal of Applied Physics},
number = 22,
volume = 119,
place = {United States},
year = 2016,
month = 6
}

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