Attaining Low Lattice Thermal Conductivity in Half-Heusler Sublattice Solid Solutions: Which Substitution Site Is Most Effective?
Abstract
:1. Introduction
2. Methods
2.1. Thermal Transport and Phonon Scattering Mechanisms
2.2. Alloying Scheme
2.3. Computational Details
3. Results and Analysis
3.1. Lattice thermal conductivity with Mass-Disorder and Grain-Boundary Scattering
3.2. Compounds with Low Lattice Thermal Conductivity
4. Discussion
5. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
Abbreviations
HH | half-Heusler |
DFT | density functional theory |
LTC | lattice thermal conductivity |
TDEP | temperature-dependent effective potential |
md | mass-disorder |
gb | grain-boundary |
SM | supplementary material |
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Tranås, R.; Løvvik, O.M.; Berland, K. Attaining Low Lattice Thermal Conductivity in Half-Heusler Sublattice Solid Solutions: Which Substitution Site Is Most Effective? Electron. Mater. 2022, 3, 1-14. https://doi.org/10.3390/electronicmat3010001
Tranås R, Løvvik OM, Berland K. Attaining Low Lattice Thermal Conductivity in Half-Heusler Sublattice Solid Solutions: Which Substitution Site Is Most Effective? Electronic Materials. 2022; 3(1):1-14. https://doi.org/10.3390/electronicmat3010001
Chicago/Turabian StyleTranås, Rasmus, Ole Martin Løvvik, and Kristian Berland. 2022. "Attaining Low Lattice Thermal Conductivity in Half-Heusler Sublattice Solid Solutions: Which Substitution Site Is Most Effective?" Electronic Materials 3, no. 1: 1-14. https://doi.org/10.3390/electronicmat3010001