Ultralow Lattice Thermal Conductivity and Superhigh Thermoelectric Figure-of-Merit in (Mg, Bi) Co-Doped GeTe.
Sign Up to like & getrecommendations! Published in 2021 at "Advanced materials"
DOI: 10.1002/adma.202008773
Abstract: High-efficiency thermoelectric (TE) technology is determined by the performance of TE materials. Doping is a routine approach in TEs to achieve optimized electrical properties and lowered thermal conductivity. However, how to choose appropriate dopants with… read more here.
Keywords: figure merit; lattice thermal; thermal conductivity; conductivity ... See more keywords
Predicting the Lattice Thermal Conductivity in Nitride Perovskite LaWN3 from ab initio Lattice Dynamics
Sign Up to like & getrecommendations! Published in 2023 at "Advanced Science"
DOI: 10.1002/advs.202205934
Abstract: Using a density functional theory‐based thermal transport model, which includes the effects of temperature (T)‐dependent potential energy surface, lattice thermal expansion, force constant renormalization, and higher‐order quartic phonon scattering processes, it is found that the… read more here.
Keywords: lattice thermal; perovskite lawn3; nitride perovskite; thermal conductivity ... See more keywords
Breaking the Minimum Limit of Thermal Conductivity of Mg3 Sb2 Thermoelectric Mediated by Chemical Alloying Induced Lattice Instability.
Sign Up to like & getrecommendations! Published in 2023 at "Small"
DOI: 10.1002/smll.202301382
Abstract: Thermal properties strongly affect the applications of functional materials, such as thermal management, thermal barrier coatings, and thermoelectrics. Thermoelectric (TE) materials must have a low lattice thermal conductivity to maintain a temperature gradient to generate… read more here.
Keywords: lattice thermal; sb2; instability; thermal conductivity ... See more keywords
Carrier concentration effect and other structure-related parameters on lattice thermal conductivity of Si nanowires
Sign Up to like & getrecommendations! Published in 2017 at "Bulletin of Materials Science"
DOI: 10.1007/s12034-017-1393-1
Abstract: Lattice thermal conductivity (LTC) of Si bulk and nanowires (NWs) with diameter 22, 37, 50, 56, 98 and 115 nm was investigated in the temperature range 3–300 K using a modified Callaway model that contains both… read more here.
Keywords: lattice thermal; density; effect; thermal conductivity ... See more keywords
Highly sensitive tuning of lattice thermal conductivity of graphene-like borophene by fluorination and chlorination
Sign Up to like & getrecommendations! Published in 2020 at "Nano Research"
DOI: 10.1007/s12274-020-2767-z
Abstract: Boron-based 2D materials are of current interest. However, graphene-like geometry is unstable for B due to the electron deficiency, which can be stabilized by introducing H, F and Cl. Here, using density functional theory combined… read more here.
Keywords: thermal conductivity; graphene like; fluorination chlorination; lattice thermal ... See more keywords
Effect of Ga alloying on thermoelectric properties of InSb
Sign Up to like & getrecommendations! Published in 2018 at "Current Applied Physics"
DOI: 10.1016/j.cap.2018.04.018
Abstract: Abstract As a potential thermoelectric (TE) material, the high lattice thermal conductivity and relatively low weighted mobility severely limit TE property optimization of InSb binary compound. In this paper, we substituted In of InSb with… read more here.
Keywords: thermal conductivity; conductivity; lattice thermal; effect alloying ... See more keywords
Effect of the accuracy of interatomic force constants on the prediction of lattice thermal conductivity
Sign Up to like & getrecommendations! Published in 2017 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2017.06.047
Abstract: Abstract Solving Peierls-Boltzmann transport equation with interatomic force constants (IFCs) from first-principles calculations has been a widely used method for predicting lattice thermal conductivity of three-dimensional materials. With the increasing research interests in two-dimensional materials,… read more here.
Keywords: lattice thermal; accuracy; thermal conductivity; conductivity ... See more keywords
Lattice thermal conductivity of half-Heuslers with density functional theory and machine learning: Enhancing predictivity by active sampling with principal component analysis
Sign Up to like & getrecommendations! Published in 2022 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2021.110938
Abstract: Low lattice thermal conductivity is essential for high thermoelectric performance of a material. Lattice thermal conductivity is often computed based on density functional theory calculations, but such calculations carry a high computational cost and machine… read more here.
Keywords: thermal conductivity; machine learning; lattice thermal;
The effect of iron and aluminum incorporation on lattice thermal conductivity of bridgmanite at the Earth's lower mantle
Sign Up to like & getrecommendations! Published in 2017 at "Earth and Planetary Science Letters"
DOI: 10.1016/j.epsl.2017.06.022
Abstract: Abstract Bridgmanite (Bdg), iron (Fe)- and aluminum (Al)-bearing magnesium silicate perovskite is the most abundant mineral in the Earth's lower mantle. Thus, its thermal conductivity governs the lower mantle thermal conductivity that critically controls the… read more here.
Keywords: lattice thermal; thermal conductivity; conductivity; lower mantle ... See more keywords
Ultra-low lattice thermal conductivity and enhanced thermoelectric performance in Ag2−xSe1/3S1/3Te1/3 via anion permutation and cation modulation
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2021.161378
Abstract: Abstract Silver chalcogenides Ag2X (X = S, Se, and Te) bear intrinsically low lattice thermal conductivity and decent electrical properties due to their ionic conduction feature. In this work, we report that even lower lattice thermal conductivities… read more here.
Keywords: 3s1 3te1; lattice; lattice thermal; thermal conductivity ... See more keywords
Lattice thermodynamic behavior in nuclear fuel ThO2 from first principles
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Nuclear Materials"
DOI: 10.1016/j.jnucmat.2018.08.054
Abstract: Abstract Using first-principle calculations and combining with the phonon Boltzmann transport equation, we have systematically investigated the lattice thermodynamic behavior in thorium dioxide (ThO2) and predicted the lattice thermal conductivity of thorium dioxide from 300 K… read more here.
Keywords: lattice thermal; nuclear fuel; phonon; thermodynamic behavior ... See more keywords