# Anharmonic properties in $\mathrm{M}{\mathrm{g}}_{2}X$ $(X=\mathrm{C},\phantom{\rule{0ex}{0ex}}\mathrm{Si},\phantom{\rule{0ex}{0ex}}\mathrm{Ge},\phantom{\rule{0ex}{0ex}}\mathrm{Sn},\phantom{\rule{0ex}{0ex}}\mathrm{Pb})$ from first-principles calculations

## Abstract

Thermal conductivity reduction is one of the potential routes to improve the performance of thermoelectric materials. Yet, detailed understanding of the thermal transport of many promising materials is still missing. In this paper, we employ electronic-structure calculations at the level of density functional theory to elucidate thermal transport properties of the Mg _{2}X (X = C , Si, Ge, Sn, and Pb) family of compounds, which includes M g 2 Si , a material already identified as a potential thermoelectric. All these materials crystallize into the same antifluorite structure. Systematic trends in the anharmonic properties of these materials are presented and examined. These calculations indicate that the reduction in the group velocity is the main driver of the thermal conductivity trend in these materials, as the phonon lifetimes in these compounds are very similar. We also examine the limits of the applicability of perturbation theory to study the effect of point defects on thermal transport and find that it is in good agreement with experiment in a wide range of scattering parameter values. The thermal conductivity of the recently synthesized Mg _{2}C is computed and predicted to be 34 W/mK at 300°C.

- Authors:

- Univ. of Florida, Gainesville, FL (United States)

- Publication Date:

- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Center for Materials Science of Nuclear Fuel (CMSNF)

- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

- OSTI Identifier:
- 1369977

- Alternate Identifier(s):
- OSTI ID: 1209188

- Grant/Contract Number:
- AC07-05ID14517

- Resource Type:
- Accepted Manuscript

- Journal Name:
- Physical Review. B, Condensed Matter and Materials Physics

- Additional Journal Information:
- Journal Volume: 92; Journal Issue: 6; Related Information: CMSNF partners with Idaho National Laboratory (lead); Colorado School of Mines; University of Florida; Oak Ridge National Laboratory; Purdue University; University of Wisconsin at Madison; Journal ID: ISSN 1098-0121

- Publisher:
- American Physical Society (APS)

- Country of Publication:
- United States

- Language:
- English

### Citation Formats

```
Chernatynskiy, Aleksandr, and Phillpot, Simon R. Anharmonic properties in Mg2X (X=C,Si,Ge,Sn,Pb) from first-principles calculations. United States: N. p., 2015.
Web. doi:10.1103/PhysRevB.92.064303.
```

```
Chernatynskiy, Aleksandr, & Phillpot, Simon R. Anharmonic properties in Mg2X (X=C,Si,Ge,Sn,Pb) from first-principles calculations. United States. doi:10.1103/PhysRevB.92.064303.
```

```
Chernatynskiy, Aleksandr, and Phillpot, Simon R. Fri .
"Anharmonic properties in Mg2X (X=C,Si,Ge,Sn,Pb) from first-principles calculations". United States. doi:10.1103/PhysRevB.92.064303. https://www.osti.gov/servlets/purl/1369977.
```

```
@article{osti_1369977,
```

title = {Anharmonic properties in Mg2X (X=C,Si,Ge,Sn,Pb) from first-principles calculations},

author = {Chernatynskiy, Aleksandr and Phillpot, Simon R.},

abstractNote = {Thermal conductivity reduction is one of the potential routes to improve the performance of thermoelectric materials. Yet, detailed understanding of the thermal transport of many promising materials is still missing. In this paper, we employ electronic-structure calculations at the level of density functional theory to elucidate thermal transport properties of the Mg2X (X = C , Si, Ge, Sn, and Pb) family of compounds, which includes M g 2 Si , a material already identified as a potential thermoelectric. All these materials crystallize into the same antifluorite structure. Systematic trends in the anharmonic properties of these materials are presented and examined. These calculations indicate that the reduction in the group velocity is the main driver of the thermal conductivity trend in these materials, as the phonon lifetimes in these compounds are very similar. We also examine the limits of the applicability of perturbation theory to study the effect of point defects on thermal transport and find that it is in good agreement with experiment in a wide range of scattering parameter values. The thermal conductivity of the recently synthesized Mg2C is computed and predicted to be 34 W/mK at 300°C.},

doi = {10.1103/PhysRevB.92.064303},

journal = {Physical Review. B, Condensed Matter and Materials Physics},

number = 6,

volume = 92,

place = {United States},

year = {2015},

month = {8}

}

*Citation information provided by*

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Web of Science

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