2022
DOI: 10.3390/electronicmat3010001
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Attaining Low Lattice Thermal Conductivity in Half-Heusler Sublattice Solid Solutions: Which Substitution Site Is Most Effective?

Abstract: Low thermal conductivity is an important materials property for thermoelectricity. The lattice thermal conductivity (LTC) can be reduced by introducing sublattice disorder through partial isovalent substitution. Yet, large-scale screening of materials has seldom taken this opportunity into account. The present study aims to investigate the effect of partial sublattice substitution on the LTC. The study relies on the temperature-dependent effective potential method based on forces obtained from density function… Show more

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Cited by 3 publications
(1 citation statement)
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“…The development of modern computational approaches, along with rapid growth in high-performance computational architectures, makes it more routine to compute phonon transport properties of materials during the past decade. Extensive studies have been focused on exploring various mechanisms, namely, rattling, , lone-pair, atomic mass, bonding hierarchy, , interplay among them, , , through sublattice alloying, , and designing principles have been proposed through chemical bonding. to achieve low lattice thermal conductivity.…”
Section: Introductionmentioning
confidence: 99%
“…The development of modern computational approaches, along with rapid growth in high-performance computational architectures, makes it more routine to compute phonon transport properties of materials during the past decade. Extensive studies have been focused on exploring various mechanisms, namely, rattling, , lone-pair, atomic mass, bonding hierarchy, , interplay among them, , , through sublattice alloying, , and designing principles have been proposed through chemical bonding. to achieve low lattice thermal conductivity.…”
Section: Introductionmentioning
confidence: 99%