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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Real-space visualization of short-range antiferromagnetic correlations in a magnetically enhanced thermoelectric

Short-range magnetic correlations can significantly increase the thermopower of magnetic semiconductors, representing a noteworthy development in the decades-long effort to develop high-performance thermoelectric materials. Here, we reveal the nature of the thermopower-enhancing magnetic correlations in the antiferromagnetic semiconductor MnTe. Using magnetic pair distribution function analysis of neutron scattering data, we obtain a detailed, real-space view of robust, nanometer-scale, antiferromagnetic correlations that persist into the paramagnetic phase above the Neel temperature $T_N$ = 307 K. In this work, the magnetic correlation length in the paramagnetic state is significantly longer along the crystallographic c axis than within the ab plane, pointing to anisotropic magnetic interactions. Ab initio calculations of the spin-spin correlations using density functional theory in the disordered local moment approach reproduce this result with quantitative accuracy. These findings constitute the first real-space picture of short-range spin correlations in a magnetically enhanced thermoelectric and inform future efforts to optimize thermoelectric performance by magnetic means.

36 MATERIALS SCIENCE↗
NASA NTRS1987

Mercury's magnetic field - A thermoelectric dynamo?

Permanent magnetism and conventional dynamo theory are possible but problematic explanations for the magnitude of the Mercurian magnetic field. A new model is proposed in which thermoelectric currents driven by temperature differences at a bumpy core-mantle boundary are responsible for the (unobserved) toroidal field, and the helicity of convective motions in a thin outer core (thickness of about 100 km) induces the observed poloidal field from the toroidal field. The observed field of about 3 x 10 to the -7th T can be reproduced provided the electrical conductivity of Mercury's semiconducting mantle approaches 1000/ohm per m. This model may be testable by future missions to Mercury because it predicts a more complicated field geometry than conventional dynamo theories. However, it is argued that polar wander may cause the core-mantle topography to migrate so that some aspects of the rotational symmetry may be reflected in the observed field.

Stevenson, D. J.↗
DOE OSTI2024

Advancing Heteroanionicity in Zintl Phases: Crystal Structures, Thermoelectric and Magnetic Properties of Two Quaternary Semiconducting Arsenide Oxides, Eu 8 Zn 2 As 6 O and Eu 14 Zn 5 As 12 O

Two novel quaternary oxyarsenides, Eu 8 Zn 2 As 6 O and Eu 14 Zn 5 As 12 O, were synthesized through metal flux reactions, and their crystal structures were established by single-crystal X-ray diffraction methods. Eu 8 Zn 2 As 6 O crystallizes in the orthorhombic space group Pbca, featuring polyanionic ribbons composed of corner-shared triangular [ZnAs 3 ] units, running along the [100] direction. The structure of Eu 14 Zn 5 As 12 O crystallizes in the monoclinic space group P2/m and its anionic substructure can be described as an infinite “ribbonlike” chain comprised of [ZnAs 3 ] trigonal-planar units, although the structural complexity here is greater and also amplified by disorder on multiple crystallographic positions. In both structures, the O 2– anion occupies an octahedral void with six neighboring Eu 2+ cations. Formal electron counting, electronic structure calculations, and transport properties reveal the charge-balanced semiconducting nature of these heteroanionic Zintl phases. High-temperature thermoelectric transport properties measurements on Eu 14 Zn 5 As 12 O reveal relatively high resistivity (ρ 500K = 8 Ω·cm) and Seebeck coefficient values (S 500K = 220 μV K –1 ), along with a low concentration and mobility of holes as the dominant charge-carriers (n 500K = 8.0 × 10 17 cm –3 , μ 500K = 6.4 cm 2 /V s). Magnetic studies indicate the presence of divalent Eu 2+ species in Eu 14 Zn 5 As 12 O and complex magnetic ordering, with two transitions observed at T 1 = 21.6 K and T 2 = 9 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Magnetic pair distribution function and half polarized neutron powder diffraction at the HB-2A powder diffractometer

Local magnetic order and anisotropy are often central for understanding fundamental behavior and emergent functional properties in quantum materials and beyond. Advances in neutron powder diffraction experiments and analysis tools now allow for quantitative determination. Here, we demonstrate this here with complementary total neutron scattering and polarized neutron measurements on the HB-2A neutron powder diffractometer at the High Flux Isotope Reactor (HFIR). In recent years, magnetic pair distribution function (mPDF) analysis has emerged as a powerful technique for probing local magnetic spin ordering of magnetic materials. This method can be broadly applied to any magnetic material but is particularly effective for studying systems with short-range magnetic order, such as materials with reduced dimensionality, geometrically frustrated magnets, thermoelectrics, multiferroics, and correlated paramagnets. Magnetic anisotropy often underpins the short-range order adopted. Half-polarized neutron powder diffraction (pNPD) can be used to determine the local susceptibility tensor on the magnetic sites to quantify the magnetic anisotropy. Combining the techniques of mPDF and pNPD can therefore provide valuable insights into local magnetic behavior. A series of measurements optimized for these techniques are presented as exemplar cases focused on frustrated materials where short-range order dominates, these include measurements to ultra-low temperature (<100 mK) not typically accessible for such experiments.

Half polarized neutron scattering↗
DOE OSTI2020

Magnetization around mix jets entering inertial confinement fusion fuel

Engineering features are known to cause jets of ablator materials to enter the fuel hot-spot in inertial confinement fusion implosions. The Biermann battery mechanism wraps them in a self-generated magnetic field. Here we show that higher-Z jets have an additional thermoelectric magnetic source term that is not present for hydrogen jets, verified here through a kinetic simulation. It has similar magnitude to the Biermann term. We then include this in an extended magneto-hydrodynamic approach to post process an xRAGE radiation-hydrodynamic implosion simulation. The simulation includes an accurate model for the capsule fill tube, producing a dense carbon jet that becomes wrapped in a 4000 T magnetic field. A simple spherical carbon mix model shows that this insulates the electron heat conduction enough to cause contraction of the jet to an optically thick equilibrium. The denser magnetized jet hydrodynamics could change its core penetration and therefore the final mix mass, which is known to be well correlated with fusion yield degradation. Fully exploring this will require self-consistent magneto-hydrodynamic simulations. Experimental signatures of this self-magnetization may emerge in the high energy neutron spectrum.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1991

Thermoelectric effects and magnetic field amplification in magnetogasdynamic turbulence

It will be shown that thermoelectric effects amplify magnetic fields in compressible magnetogasdynamic turbulence (though not nearly as much as occurs across a curved reently bowshock). The importance of this result lies in the recognition that thermoelectric effects (in addition to kinetic effects) provide a real mechanism for the amplification of magnetic field strength (and total energy dissipation through ohmic losses) in a compressible, turbulent plasma.

Shebalin, John V.↗
DOE OSTI2023

Broad Electronic Modulation of Two-Dimensional Metal–Organic Frameworks over Four Distinct Redox States

Two-dimensional (2D) inorganic materials have emerged as exciting platforms for (opto)electronic, thermoelectric, magnetic, and energy storage applications. However, electronic redox tuning of these materials can be difficult. Instead, 2D metal–organic frameworks (MOFs) offer the possibility of electronic tuning through stoichiometric redox changes, with several examples featuring one to two redox events per formula unit. Here, we demonstrate that this principle can be extended over a far greater span with the isolation of four discrete redox states in the 2D MOFs Li x Fe 3 (THT) 2 (x = 0–3, THT = triphenylenehexathiol). This redox modulation results in 10,000-fold greater conductivity, p- to n-type carrier switching, and modulation of antiferromagnetic coupling. Physical characterization suggests that changes in carrier density drive these trends with relatively constant charge transport activation energies and mobilities. Furthermore, this series illustrates that 2D MOFs are uniquely redox flexible, making them an ideal materials platform for tunable and switchable applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Aliovalent Substitution Tunes Physical Properties in a Conductive Bis(dithiolene) Two-Dimensional Metal–Organic Framework

Two-dimensional conductive metal–organic frameworks have emerged as promising electronic materials for applications in (opto)electronic, thermoelectric, magnetic, electrocatalytic, and energy storage devices. Many bottom-up or postsynthetic protocols have been developed to isolate these materials or further modulate their electronic properties. However, some methodologies commonly used in classic semiconductors, notably, aliovalent substitution, are conspicuously absent. Here, in this work, we demonstrate how aliovalent Fe(III) to Ni(II) substitution enables the isolation of a Ni bis(dithiolene) material from a previously reported Fe analogue. Detailed characterization supports the idea that aliovalent substitution of Fe(III) to Ni(II) results in an in situ oxidation of the organic dithiolene linker. This substitution-induced redox tuning modulates the electronic properties in the system, leading to higher electrical conductivity and Hall mobility but slightly lower carrier densities and weaker antiferromagnetic interactions. Moreover, this aliovalent substitution improves the material’s electrochemical stability and thus enables pseudocapacitive behavior in the Ni material. These results demonstrate how classic aliovalent substitution strategies in semiconductors can also be leveraged in conductive MOFs and add further support to this class of compounds as emerging electronic materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Semi-adsorption-controlled growth window for half-Heusler FeVSb epitaxial films

The electronic, magnetic, thermoelectric, and topological properties of Heusler compounds (composition XYZ or X 2 YZ) are highly sensitive to stoichiometry and defects. Here we establish the existence and experimentally map the bounds of a semi-adsorption-controlled growth window for semiconducting half-Heusler FeVSb films, grown by molecular beam epitaxy (MBE). We show that due to the high volatility of Sb, the Sb stoichiometry is self-limiting for a finite range of growth temperatures and Sb fluxes, similar to the growth of III-V semiconductors such as GaSb and GaAs. Films grown within this window are nearly structurally indistinguishable by x-ray diffraction (XRD) and reflection high energy electron diffraction (RHEED). Here, the highest electron mobility and lowest background carrier density are obtained towards the Sb-rich bound of the window, suggesting that Sb vacancies may be a common defect. Similar semi-adsorption-controlled bounds are expected for other ternary intermetallics that contain a volatile species Z = {Sb, As, Bi}, e.g., CoTiSb, LuPtSb, GdPtBi, and NiMnSb. However, outstanding challenges remain in controlling the remaining Fe/V (X/Y) transition metal stoichiometry.

36 MATERIALS SCIENCE↗
NASA NTRS1979

Theories for the origin of lunar magnetism

This paper reviews the major theories which have been proposed to explain the remanent magnetism found in the lunar crust. A total of nine different mechanisms for lunar magnetism are discussed and evaluated in light of the theoretical and experimental constraints pertinent to lunar magnetism. It is concluded that none of these theories in their present state of development satisfy all the known constraints. However, the theories which agree best with the present understanding of the moon are meteorite impact magnetization, thermoelectric dynamo field generation, and an early solar wind field.

Daily, W. D.↗
DOE OSTI2021

MnP Films with Desired Magnetic, Magnetocaloric, and Thermoelectric Properties for a Perspective Magneto-Thermo-Electric Cooling Device

A new magneto-thermo-electric cooling device (MTECD) comprising a central magnetocaloric (MC) material (e.g., Gd) sandwiched by two thermoelectric (TE) materials (e.g., MnP) is proposed. The presence of the TE materials in the MTECD guides the heat flow direction and enhances heat pulsation. Here in this case, the usage of a ferromagnetic TE material that combines large TE with small MC properties within a similar temperature region can enhance the magnetic flux density and heat exchange efficiency. Herein, it is shown that MnP nanorod-structured films with desired magnetic, MC, and TE properties are very promising for use in MTECDs. The films are grown on Si substrates at 300, 400, and 500 °C using molecular beam epitaxy. The 400 °C sample shows a desired TE and MC combination. A large power factor of 24.06 μW m -1 K -2 is achieved at room temperature. In this temperature region, the film exhibits a small MC effect (-ΔS M ≈0.64 J kg -1 K and ΔT ad ≈0.3 K at μ 0 H = 2 T) but ferromagnetism that gives rise to the enhanced MC effect of the central MC material. These properties can enable the MTECD to operate at high frequency.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Topological Magnets: Functions Based on Berry Phase and Multipoles

Macroscopic responses of magnets are often governed by magnetization and, thus, have been restricted to ferromagnets. However, such responses are strikingly large in the newly developed topological magnets, breaking the conventional scaling with magnetization. Taking the recently discovered antiferromagnetic (AF) Weyl semimetals as a prime example, we highlight the two central ingredients driving the significant macroscopic responses: the Berry curvature enhanced because of nontrivial band topology in momentum space, and the cluster magnetic multipoles in real space. The combination of large Berry curvature and multipoles enables large macroscopic responses such as the anomalous Hall and Nernst effects, the magneto-optical effect, and the novel magnetic spin Hall effect in antiferromagnets with negligible net magnetization, but also allows us to manipulate these effects by electrical means. Furthermore, nodal-point and nodal-line semimetallic states in ferromagnets may provide the strongly enhanced Berry curvature near the Fermi energy, leading to large responses beyond the conventional magnetization scaling. These significant properties and functions of the topological magnets lay the foundation for future technological development such as spintronics and thermoelectric technology.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1977

Global lunar crust - Electrical conductivity and thermoelectric origin of remanent magnetism

An upper limit is placed on the average crustal conductivity from an investigation of toroidal (V x B) induction in the moon, using ten-minute data intervals of simultaneous lunar orbiting and surface magnetometer data. Crustal conductivity is determined as a function of crust thickness. For an average global crust thickness of about 80 km, the crust surface electrical conductivity is of the order of 1 hundred millionth mho/m. The toroidal-induction results lower the surface-conductivity limit obtained from poloidal-induction results by approximately four orders of magnitude. In addition, a thermoelectric (Seebeck effect) generator model is presented as a magnetic-field source for thermoremanent magnetization of the lunar crust during its solidification and cooling. Magnetic fields from 1000 to 10,000 gammas are calculated for various crater and crustal geometries. Solidified crustal material cooling through the iron Curie temperature in the presence of such ancient lunar fields could have received thermoremanent magnetization consistent with that measured in most returned lunar samples.

Dyal, P.↗
NASA NTRS2012

TEMHD Effects on Solidification Under Microgravity Conditions

An unexplored potential exists to control microstructure evolution through the use of external DC magnetic fields. Thermoelectric currents form during solidification and interact with this external field to drive microscopic fluid dynamics within the inter-dendritic region. The convective heat and mass transport can lead to profound changes on the dendritic structure. In this paper the effect of high magnetic fields is demonstrated through the use of both 3-dimensional and 2-dimensional numerical models. The results show that the application of a magnetic field causes significant disruption to the dendritic morphology. Investigation into the underlying mechanism gives initial indicators of how external magnetic fields can either lead to unexpected growth behaviour, or alternatively can be used to control the evolution of microstructure in undercooled melts as encountered in levitated droplet solidification.

Kao, Andrew↗
DOE OSTI2025

BaCu 4/3 Si 2/3 P 2 and BaCu 2–( x + y ) Zn x Si y P 2 : Expanding the Semiconducting Landscape in the ThCr 2 Si 2 -Type Family

ThCr 2 Si 2 -type layered materials are a large family of compounds with applications ranging from thermoelectricity to magnetism, with the vast majority of the members exhibiting metallic behavior. Here, in this study, we synthesized a new group of materials with Cu-Si and Cu-Zn-Si square nets with the general formula BaCu 1.33 Si 0.67 P 2 and BaCu 2–(x+y) Zn x Si y P 2 (0 ≤ x ≤ 0.9; 0.3 ≤ y ≤ 0.7). Several synthesized compounds are charge-balanced semiconductors, which are rare in the ThCr 2 Si 2 family. All the reported compounds crystallize in the ThCr 2 Si 2 -type tetragonal I4/mmm space group, with Cu/Zn/Si jointly occupying the same 4d crystallographic site. In the Zn-free composition, BaCu 1.33 Si 0.67 P 2 , Ba, and P each occupy a single crystallographic site. The introduction of Zn results in the expansion of the unit cell and splitting the Ba atomic sites along the [001] direction. Such structural displacement of the Ba atoms was confirmed by the heat capacity measurements. Band structure and density-of-states calculations on ordered hypothetical structural models reveal either a small bandgap (∼0.2 eV) or semimetallic band structures. The compounds reported here exhibit high Seebeck coefficients and ultralow thermal conductivity, making them promising candidates for the development of thermoelectric materials.

crystal structure↗