# First principles calculation of lattice thermal conductivity of metals considering phonon-phonon and phonon-electron scattering

## Abstract

The effect of phonon-electron (p-e) scattering on lattice thermal conductivity is investigated for Cu, Ag, Au, Al, Pt, and Ni. We evaluate both phonon-phonon (p-p) and p-e scattering rates from first principles and calculate the lattice thermal conductivity (κ{sub L}). It is found that p-e 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 density-functional theory calculations with the local density approximation are 16.9, 5.2, 2.6, and 5.8 W/m K, respectively, when only p-p scattering is considered, while it is almost unchanged when p-e 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 p-e scattering. Even though Al has quite high electron-phonon coupling constant, a quantity that characterizes the rate of heat transfer from hot electrons to cold phonons in the two-temperature model, p-e scattering is not effective in reducing κ{sub L} owing to the relatively low p-e 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; ELECTRON-PHONON COUPLING; ELECTRONS; GOLD; HEAT TRANSFER; NICKEL; PHONONS; PLATINUM; SCATTERING; SILVER; TEMPERATURE RANGE 0273-0400 K; THERMAL CONDUCTIVITY

### Citation Formats

```
Wang, Yan, Lu, Zexi, and Ruan, Xiulin, E-mail: ruan@purdue.edu.
```*First principles calculation of lattice thermal conductivity of metals considering phonon-phonon and phonon-electron scattering*. United States: N. p., 2016.
Web. doi:10.1063/1.4953366.

```
Wang, Yan, Lu, Zexi, & Ruan, Xiulin, E-mail: ruan@purdue.edu.
```*First principles calculation of lattice thermal conductivity of metals considering phonon-phonon and phonon-electron scattering*. United States. doi:10.1063/1.4953366.

```
Wang, Yan, Lu, Zexi, and Ruan, Xiulin, E-mail: ruan@purdue.edu. Tue .
"First principles calculation of lattice thermal conductivity of metals considering phonon-phonon and phonon-electron scattering". United States. doi:10.1063/1.4953366.
```

```
@article{osti_22596797,
```

title = {First principles calculation of lattice thermal conductivity of metals considering phonon-phonon and phonon-electron scattering},

author = {Wang, Yan and Lu, Zexi and Ruan, Xiulin, E-mail: ruan@purdue.edu},

abstractNote = {The effect of phonon-electron (p-e) scattering on lattice thermal conductivity is investigated for Cu, Ag, Au, Al, Pt, and Ni. We evaluate both phonon-phonon (p-p) and p-e scattering rates from first principles and calculate the lattice thermal conductivity (κ{sub L}). It is found that p-e 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 density-functional theory calculations with the local density approximation are 16.9, 5.2, 2.6, and 5.8 W/m K, respectively, when only p-p scattering is considered, while it is almost unchanged when p-e 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 p-e scattering. Even though Al has quite high electron-phonon coupling constant, a quantity that characterizes the rate of heat transfer from hot electrons to cold phonons in the two-temperature model, p-e scattering is not effective in reducing κ{sub L} owing to the relatively low p-e scattering rates in Al. The difference in the strength of p-e 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 = {Tue Jun 14 00:00:00 EDT 2016},

month = {Tue Jun 14 00:00:00 EDT 2016}

}