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

Chernatynskiy, Aleksandr; Phillpot, Simon R.

doi:10.1103/PhysRevB.92.064303

Title: Anharmonic properties in $M g_{2} X$ $(X = C, Si, Ge, Sn, Pb)$ from first-principles calculations

Journal Article · Fri Aug 07 00:00:00 EDT 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.92.064303· OSTI ID:1369977

Chernatynskiy, Aleksandr ^[1]; Phillpot, Simon R. ^[1]

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

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.

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC07-05ID14517

OSTI ID:: 1369977

Alternate ID(s):: OSTI ID: 1209188

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 92, 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; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 13 works

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Thermoelectric and vibrational properties of Be ₂ C, BeMgC and Mg ₂ C using first-principles method Maurya, V.; Paliwal, U.; Sharma, G. RSC Advances, Vol. 9, Issue 24 https://doi.org/10.1039/c9ra01573f	journal	January 2019
Lattice dynamics and elasticity in thermoelectric ${Mg}_{2} {Si}_{1 - x} {Sn}_{x}$ Klobes, Benedikt; de Boor, Johannes; Alatas, Ahmet Physical Review Materials, Vol. 3, Issue 2 https://doi.org/10.1103/physrevmaterials.3.025404	journal	February 2019

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Title: Anharmonic properties in M g 2 X ( X = C , Si , Ge , Sn , Pb ) from first-principles calculations

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Title: Anharmonic properties in $M g_{2} X$ $(X = C, Si, Ge, Sn, Pb)$ from first-principles calculations