Bulletin of the American Physical Society
APS March Meeting 2021
Volume 66, Number 1
Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA
Session C61: Energy Research -- Thermal energyLive
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Sponsoring Units: GERA Chair: Yi Xia, Northwestern University |
Monday, March 15, 2021 3:00PM - 3:12PM Live |
C61.00001: On Using ZT to Optimize Thermoelectric Performance Kyle Thomson, Jean Ghantous, Chad Alyn Dutra, Matt Beekman Thermoelectric technology allows for the direct solid-state conversion of heat to electrical energy, enabling power generation in applications such as deep space exploration. Since the best thermoelectric materials are typically heavily doped semiconductors, an important step in the development of new materials with better energy conversion efficiencies is the optimization of thermoelectric properties by adjusting the doping density and/or composition of the material. In this work, we use simple semiconductor transport models to show that the metric most commonly used to identify the optimum doping density, the dimensionless thermoelectric figure of merit, ZT, can lead to incorrect conclusions about the optimum doping density and therefore a potential loss of device efficiency. Our analysis suggests it is safer to use modern efficiency models, in which the temperature dependence of the material properties are accounted for, rather than ZT to determine the optimal doping density for a thermoelectric material. |
Monday, March 15, 2021 3:12PM - 3:24PM Live |
C61.00002: A high throughput search of efficient thermoelectric half-Heusler compounds Amrita Bhattacharya, Parul Raghuvanshi Stable half Heusler compounds formed from elements of three specific groups in the periodic table viz. |
Monday, March 15, 2021 3:24PM - 3:36PM Live |
C61.00003: Descriptors for the discovery of efficient thermoelectric materials Neophytos Neophytou, Patrizio Graziosi The predictive performance screening of novel compounds can significantly promote the discovery of efficient, cheap, and non-toxic thermoelectric materials. Here we present the development of a set of descriptors that can be used in materials screening studies. We use Boltzmann transport simulations within the energy and momentum dependent relaxation time approximation, coupled to DFT bandstructures, and consider both electron-phonon scattering and electron-ionized impurity scattering as well. We compute the electronic transport and perform power factor optimization for a group of half-Heusler alloys. Then the material parameters that determine the optimal power factor based on this more advanced treatment are identified. Since we go beyond the constant relaxation time approximation, the set of descriptors we present are significantly more reliable, and offer deeper insights into the underlying nature of high performance thermoelectric materials. A combination of the number of valleys, dielectric constant, conductivity effective mass, deformation potential, and bandgap, forms a useful descriptor. |
Monday, March 15, 2021 3:36PM - 3:48PM Live |
C61.00004: Screening of thermoelectric materials using density functional theory: finding hidden gems Kristian Berland, Ole Martin Løvvik, Rasmus Tranås The lack of band-gap is a common criterion for discarding compounds in high throughput material screening for instance of thermoelectric materials. Yet, band-gap underestimation is a hallmark problem of DFT, which in turn can cause some compounds to be wrongly sentenced to omission. In this case study, we dig up several discarded compounds from a small screening study and reassess them, finding cases where the band emerges at the hybrid functional level, some of which in fact possess promising thermoelectric properties. |
Monday, March 15, 2021 3:48PM - 4:00PM Live |
C61.00005: Computational discovery of an enormous class of stable quaternary chalcogenides with very low lattice thermal conductivity Koushik Pal, Yi Xia, Jiahong Shen, Jiangang He, Yubo Luo, Mercouri Kanatzidis, Christopher Wolverton The development of efficient thermal energy management devices such as thermoelectrics, barrier coatings, and thermal data storage disks often relies on semiconductors with very low lattice thermal conductivity (κL). Here, we present the discovery of an enormous class of thermodynamically stable quaternary chalcogenides AMM'Q3 (A=Alkali, alkaline earth, post transition metals; M,M'=transition metals, lanthanides; Q= chalcogens) that possess intrinsically low κL using high-throughput DFT calculations. Leveraging the computed energetics of hundreds of thousands of multinary compounds in the Open Quantum Materials Database (OQMD), we discovered a very large number of thermodynamically stable chalcogenides. Our materials design strategy relies on successive phase stability screening based on the calculated enegetics of all known crystallographic prototypes in the family of experimentally known AMM'Q3 compounds. We validate the presence of very low κL in this chalcogenides family by calculating the κL of several predicted stable compounds using the Peierls-Boltzmann transport equation for phonos in a first-principles framework. Our predictions suggest new experimental research opportunities in the synthesis and characterization of these stable, low-κL compounds. |
Monday, March 15, 2021 4:00PM - 4:12PM Live |
C61.00006: Ultrahigh Conductivity Carbon Nanotube Fibers with Ultrahigh Thermoelectric Power Factors Natsumi Komatsu, Yota Ichinose, Oliver Dewey, Lauren Taylor, Mitchell Trafford, Yohei Yomogida, Matteo Pasquali, Kazuhiro Yanagi, Junichiro Kono Thermoelectric generators (TEGs), which convert thermal energy into electricity, have emerged as a recharge-free and safe power source for flexible and wearable devices. Macroscopic, neat assemblies of carbon nanotubes (CNTs) are strong candidates for TEGs with high power factor due to their superb electrical, mechanical properties and large Seebeck coefficient derived from the one-dimensionality of CNTs. Here, we studied the thermoelectric properties of CNT fibers with an ultrahigh electrical conductivity (>107 Sm-1) by varying the Fermi energy. When the Fermi energy was near the first van Hove singularity in the electronic density of states, the conductivity and Seebeck coefficient were enhanced simultaneously, resulting in an ultrahigh thermoelectric power factor at room temperature of 14±5 mWm-1K-2. The unique properties of CNT fibers, such as flexibility, mechanical strength, and high-temperature resilience, combined with the excellent power factor, allowed us to fabricate a textileTEG with enough output power to drive a light-emitting diode. Our findings provide a route for powerful, mechanically robust, refractory, and flexible TEGs. |
Monday, March 15, 2021 4:12PM - 4:24PM Live |
C61.00007: Enhanced Thermoelectric Properties of 1-2-20 Compounds through Multi-filler Approach Jorge Galeano Cabral, Eliana Karr, Benny Schundelmier, Eun Sang Choi, Theo Siegrist, Juan Ordonez, Ryan Baumbach, Kaya Wei Thermoelectric materials hold tremendous promise for advances in fundamental science and future applications; particularly for robust electricity generation in extreme and remote environments. Despite these advantages, for most materials the energy conversion efficiency is limited by the natural proportionality between the electrical and thermal conductivities and that the Seebeck coefficient of metals tends to be small. I will report the latest results for the continuous study of the heavy-fermion compounds YbTM2Zn20 (TM = Co, Rh, Ir) which exhibit a large power factor and a high thermoelectric figure of merit, ZT, at 35 K. [1] Through further compositional modifications by introducing multiple fillers, significantly improved ZT values are achieved. The combination of the strongly hybridized f-electron state and the novel structural features (large unit cell and possible soft phonon modes) leads to the realization of “phonon glass/electron crystal” behavior and suggests that these systems could provide a platform for the next generation of low-temperature thermoelectric materials. |
Monday, March 15, 2021 4:24PM - 4:36PM Live |
C61.00008: Crystal-symmetry-based selection rules of anharmonic phonon scattering from a group theory formalism Runqing Yang, Shengying Yue, Yujie Quan, Bolin Liao Phonon-phonon scattering serves a significant role in heat conduction in solids. Researchers have |
Monday, March 15, 2021 4:36PM - 4:48PM Live |
C61.00009: Forcefield Optimization for Molten Salts Talmage Porter, Dennis Della Corte With the inclusion of Molten Salt Reactors (MSRs) in the selection of Generation IV Nuclear Reactors (Gen IV - a selection of nuclear reactor designs to be researched for commercial applications), molten salts have come into focus. The primary use of molten salts is as coolant for MSRs. In-lab testing of various salt mixtures has proven to be difficult with issues including safety hazards and time constraints. Due to these complications, simulation techniques, like molecular dynamics (MD), are a viable option for testing. Atomic level simulations are a well-researched field primarily due to its heavy use in biophysical and material science research, but the necessary forcefields for molten salts are still lacking in quality. Here, we will discuss current shortcomings in available molten salt forcefields and approaches that will lead to better parametrization. We will also present how improved MD can be used to derive relevant thermodynamical properties, necessary for MSR design regulatory approval. |
Monday, March 15, 2021 4:48PM - 5:00PM Live |
C61.00010: Fingerprints of low lattice thermal conductivity compounds: half-Heusler case study and beyond Rasmus Tranås, Kristian Berland
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Monday, March 15, 2021 5:00PM - 5:12PM Live |
C61.00011: Thermoelectric properties of n- and p- type Ag2Te Navita Jakhar, Surjeet Singh The recent discovery of phonon-liquid electron-crystal (PLEC) concept has led to an intensive research in some superionic compounds as potential thermoelectrics. In their high-temperature superionic phase they show liquid-like behavior as the anions move within the lattice. Here we focus on Ag2Te which becomes superionic above a temperature of about TSI =425K[1]. The puzzling behavior of it's physical and thermoelectric properties was repoted previously[2,3] for unknown reasons. |
Monday, March 15, 2021 5:12PM - 5:24PM Live |
C61.00012: Melting phenomenon of hybrid nanocomposite phase change material in a heat sink: A numerical approach Adeel Arshad, Mark Jabbal, Hamza Faraji, Yuying Yan The melting phenomenon of hybrid nanocomposite phase change material (HNCPCM) is presented in the current study by using hybrid nanoparticles of Ag-GO dispersed into the pure phase change material (PCM) to improve its thermal conductivity. The RT-28HC is selected as PCM and filled in a heat sink which is commonly used as a cooling device in electronic devices. The relative constant volume fraction of 4% is varied from 0% to 4% for both Ag and GO nanoparticles individually to explore the optimum ratio of hybrid nanoparticles. A constant input heat rate of 5 W is applied at the base of the heat sink and the melting of HNCPCM is observed for each ratio of volume fraction. The results of pure PCM and HNCPCM are analysed individually to explore the effect of different volume fraction ratios of Ag-GO hybrid combinations during the melting process. The results reveal that by dispersing the hybrid nanoparticles in pure PCM improve the melting rate and reduce the heat storage capacity of PCM because of the higher thermal conductivity of nanoparticles. Moreover, the volume fraction ratio of 1:3 of Ag:GO has the better heat transfer enhancement and takes less time for complete melting of HNCPCM compared to the pure PCM filled in a heat sink. |
Monday, March 15, 2021 5:24PM - 5:36PM Live |
C61.00013: In search of the ideal radiative cooling material: the promise of porous ceramics Jyotirmoy Mandal, Aaswath Pattabhi Raman Passive radiative cooling (PRC) of terrestrial objects is achieved by radiative heat loss into space through the long wavelength infrared (LWIR) atmospheric transmission window. Due to its passive nature and net cooling effect, it is a sustainable way to cool human environments. A major goal of radiative cooling research is to create designs with near-ideal spectral properties – i.e. selective emittance in the LWIR (λ~8-13 μm), and perfect reflectance elsewhere in the solar-thermal wavelengths (λ~0.2-40 μm). However, most PRC designs fall short in this regard, or else need multiple materials and complex architectures. |
Monday, March 15, 2021 5:36PM - 5:48PM Live |
C61.00014: Comparative studies of the structural, dynamic, and thermodynamic properties of molten
salt FLiNaK using machine-learned neutral network and analytical forcefields Shao-Chun Lee, Yang Zhang Ions in high temperature molten salts usually do not possess formal charges due to certain degrees |
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