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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Synthesis, Structures, and Transport Properties of Quaternary Ba–Ag– Tr –As Materials ( Tr = Ga, In)

The synthesis, structures, and properties of two quaternary barium–arsenide materials are presented. The first, Ba 4 Ag 2.3 In 1.7 As 8 , is a novel material with the monoclinic unit cell ( P 2 1 / m space group). The layered crystal structure of Ba 4 Ag 2.3 In 1.7 As 8 may be considered a lower‐symmetry, distorted analog of the LaCuSb 2 structure. The structure features a rare As fragment, cis‐trans As chains along the [010] direction. Large crystals of Ba 4 Ag 2.3 In 1.7 As 8 can be grown from Bi flux and are used for subsequent transport property measurements. Electrical resistivity and heat capacity properties are reported, establishing Ba 4 Ag 2.3 In 1.7 As 8 as a metallic phase. The second material, Ba 4 AgGa 5 As 8 , is a 3D material that crystallizes in the orthorhombic unit cell (noncentrosymmetric and polar Iba 2 space group). Expanding upon its original discovery, the optimized synthetic profile for single‐phase polycrystalline samples as well as transport properties relevant to thermoelectric applications are presented. Ba 4 AgGa 5 As 8 exhibits a high Seebeck coefficient of 290 μV K −1 at room temperature, indicative of lower carrier concentrations typical for nonmetallic phases. Electrical resistivity measurements also affirm conventional semiconducting behavior for Ba 4 AgGa 5 As 8 .

Kyveryga, Victoria [Department of Chemistry Iowa S↗
DOE OSTI2020

Porosity and hydrophilicity modulated quaternary ammonium-based sorbents for CO 2 capture

Quaternary ammonium (QA)-based polymeric sorbents are known to be effective for CO 2 capture, especially from ultradilute streams like air. In this work, we address two major challenges in QA sorbent design for application in moisture-swing processes, porosity control and hydrophilicity modulation. Facilely substituting porous CO 2 -active components for non-porous ones can enhance the sorption kinetics by 4-fold compared to the state-of-art, and micro–mesoporous structures are identified as optimal porous structures. A method to modulate the hydrophilicity of QA-based sorbents is developed using controlled radical polymerization, incorporating fluorine-containing monomers. The CO 2 sorption capacity and the tolerance towards moisture are simultaneously enhanced via adjustment of the structure and the content of fluorine-containing blocks. Finally, we postulate that porosity and hydrophilicity optimization can make QA-based sorbents adaptive to deployment of scalable moisture-swing processes in varied and complex atmospheric circumstances.

42 ENGINEERING↗
DOE OSTI2021

Strain induced electronic structure, and magnetic and structural properties in quaternary Heusler alloys ZrRhTiZ (Z = Al, In)

In this work, electronic structure, and magnetic and structural properties of quaternary Heusler alloys ZrRhTiZ (Z = Al, In) have been analyzed from first principles calculations. The ferromagnetic ground state and thermodynamical stability of these compounds are supported by relative total energies, and by derived formation and cohesive energies, respectively. The investigated Curie temperatures of the compounds exceed room temperature indicating that these compounds are promising candidates for beyond room temperature spintronics and magneto-electronics applications. Both compounds follow the Slater-Pauling 18 electron rule and exhibit half-metallic ferromagnetic behavior with magnetic moments of 2 μB with 100% spin polarization in one spin channel at the Fermi-level. The effect of uniform strain on half-metallicity of these compounds inverts the band gap from one spin channel to another spin channel with a mixed spin (magnetic moment) regime that can be mapped to an exchange bias like effect observed in some of the magnetic Heusler compounds. The half metallic ferromagnetic behavior is retained within –2 to 2% strain contrasting with the anomalous spin flip in –1% and 1% strain in ZrRhTiZ (Z = Al, In).

36 MATERIALS SCIENCE↗
DOE OSTI2021

Synthesis, structure, linear and nonlinear optical properties of noncentrosymmetric quaternary diamond-like semiconductors, Cu 2 ZnGeSe 4 (CZGSe) and the novel Cu 4 ZnGe 2 Se 7

In this work, two quaternary diamond-like semiconductors (DLSs) in the Cu-Zn-Ge-Se system, the known Cu 2 ZnGeSe 4 (also referred to as CZGSe) and the new Cu 4 ZnGe 2 Se 7 , are compared in terms of their crystal structures, electronic structures and physicochemical properties. Both compounds were prepared by high-temperature, solid-state synthesis at 800 degrees C. Single crystal X-ray diffraction was used to determine the structure of Cu 4 ZnGe 2 Se 7 . The structures of both Cu 2 ZnGeSe 4 and Cu 4 ZnGe 2 Se 7 can be considered as derivatives of cubic diamond. Cu 4 ZnGe 2 Se 7 , with a reduced symmetry due to the cation ordering pattern, adopts the Cu 4 NiSi 2 S 7 structure type, with space group C2. The corner-sharing tetrahedra in Cu 4 ZnGe 2 Se 7 are slightly distorted because the charge for some of the S 2 - anions is not compensated by the first-nearest-neighbor cations. Rietveld refinements using synchrotron X-ray powder diffraction data were used to assess the phase purity of the samples and confirm the bulk structural behavior. Diffuse reflectance UV/Vis/NIR spectroscopy shows that Cu 2 ZnGeSe 4 and Cu 4 ZnGe 2 Se 7 have direct optical bandgaps of 1.38 and 0.91 eV, respectively. Electronic structure calculations implementing density functional theory confirm the direct bandgap for Cu 4 ZnGe 2 Se 7 , with a calculated value of 0.62 eV. Both compounds are air stable, thermally stable up to relatively high temperatures, undergo phase transitions and have wide windows of optical clarity. The Kurtz-Perry powder technique was used to determine the second harmonic generation (SHG) responses using a commercial AgGaSe 2 standard. While Cu 4 ZnGe 2 Se 7 displays a weak SHG response, Cu 2 ZnGeSe 4 exhibits a response that is greater than several benchmark materials, with a large SHG coefficient, χ (2) , of 43 ± 6 pm/V at λ = 2900 nm.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Electronic, magnetic, and optical properties of bulk and (1 1 1)-surfaces of CoMnZnSi quaternary Heusler alloy

The structural stability, electronic structure, and magnetic and optical properties of CoMnZnSi quaternary Heusler alloy (QHA) in the bulk and (1 1 1)-slab forms have been investigated by performing density functional theory (DFT) calculations. Formation and cohesive energies, and elastic constants confirm that the bulk CoMnZnSi is chemically and mechanically stable at an equilibrium lattice parameter of 5.81 Å. The calculated elastic constants also indicate that this QHA has ductile and anisotropic features. We investigate and discuss the bonding behavior from charge density distribution and density of states. Furthermore, these calculations in the bulk phase show a perfect half-metallic behavior with an integer value of magnetic moment (4 µB) and a large spin-flip gap of 0.39 eV. On the other hand, the Co (1 1 1) and Si (1 1 1)-slabs exhibit semi-metallic nature at the Fermi level. These results indicate that CoMnZnSi qualifies for spintronic applications. In the bulk and Co (1 1 1), Zn (1 1 1), and Si (1 1 1)-surfaces, the magnetic moment of Co and Mn atoms are ferromagnetically aligned, while the ferrimagnetic alignment of Co with Mn has been found in Mn (1 1 1)-surface. We also investigate the optimal conductivity, dielectric functions, reflectivity, absorption coefficient, refractive index, and loss function to understand the underlying optical properties of this alloy.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Crystal Growth of Quaternary RE 2 EuSi 2 S 8 ( RE = Ce–Nd, Sm, Gd, Tb) Using Flux-Assisted Boron Chalcogen Mixture (BCM) Method: Investigation of Magnetic and Luminescence Properties

A series of quaternary rare-earth containing thiosilicates with the general formula RE 2 EuSi 2 S 8 (RE = Ce–Nd, Sm, Gd, Tb) has been synthesized via the flux-assisted boron chalcogen mixture (BCM) crystal growth method. High-quality single crystals were obtained, and their crystal structures were determined by single-crystal X-ray diffraction. The RE 2 EuSi 2 S 8 series crystallizes in the trigonal system, adopting the space group R-3c. Polycrystalline samples were employed for physical property measurements, including magnetic susceptibility measurements, UV–visible diffuse reflectance, and photoluminescent response. Magnetic data of RE 2 EuSi 2 S 8 ( RE = Ce, Nd, and Gd) were collected over the 2–300 K temperature range. The samples were paramagnetic behavior with negative Weiss constants (θ W = −11.05, −10.55, and −1.35 K respectively). Their thermal stability was investigated using thermogravimetric analysis (TGA). Optical band gaps, estimated from diffuse reflectance spectra, were determined to be 2.2(1) eV for Ce 2 EuSi 2 S 8 , 1.8(1) eV for Nd 2 EuSi 2 S 8 , and 1.7(1) eV for Gd 2 EuSi 2 S 8 respectively. Finally, photoluminescence measurements were collected on Ce 2 EuSi 2 S 8 and Tb 2 EuSi 2 S 8 single crystals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
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 OSTI2021

Accelerated discovery of a large family of quaternary chalcogenides with very low lattice thermal conductivity

The development of efficient thermal energy management devices such as thermoelectrics and barrier coatings often relies on compounds having low lattice thermal conductivity (κ l ). Here, we present the computational discovery of a large family of 628 thermodynamically stable quaternary chalcogenides, AMM'Q 3 (A = alkali/alkaline earth/post-transition metals; M/M' = transition metals, lanthanides; Q = chalcogens) using high-throughput density functional theory (DFT) calculations. We validate the presence of low κ l in these materials by calculating κ l of several predicted stable compounds using the Peierls–Boltzmann transport equation. Our analysis reveals that the low κ l originates from the presence of either a strong lattice anharmonicity that enhances the phonon-scatterings or rattler cations that lead to multiple scattering channels in their crystal structures. Our thermoelectric calculations indicate that some of the predicted semiconductors may possess high energy conversion efficiency with their figure-of-merits exceeding 1 near 600 K. Our predictions suggest experimental research opportunities in the synthesis and characterization of these stable, low κ l compounds.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Scale-invariant machine-learning model accelerates the discovery of quaternary chalcogenides with ultralow lattice thermal conductivity

We design an advanced machine-learning (ML) model based on crystal graph convolutional neural network that is insensitive to volumes (i.e., scale) of the input crystal structures to discover novel quaternary chalcogenides, AMM'Q 3 (A/M/M' = alkali, alkaline earth, post-transition metals, lanthanides, and Q = chalcogens). These compounds are shown to possess ultralow lattice thermal conductivity (κ l ), a desired requirement for thermal-barrier coatings and thermoelectrics. Upon screening the thermodynamic stability of ~1 million compounds using the ML model iteratively and performing density-functional theory (DFT) calculations for a small fraction of compounds, we discover 99 compounds that are validated to be stable in DFT. Taking several DFT-stable compounds, we calculate their κ l using Peierls–Boltzmann transport equation, which reveals ultralow κ l (<2 Wm -1 K -1 at room temperature) due to their soft elasticity and strong phonon anharmonicity. Our work demonstrates the high efficiency of scale-invariant ML model in predicting novel compounds and presents experimental-research opportunities with these new compounds.

36 MATERIALS SCIENCE↗
DOE OSTI2025

X-ray and neutron diffraction patterns of the AlCrTiV high-entropy alloy and quaternary Heusler structures

The quaternary alloy AlCrTiV has been proposed as both a lightweight high-entropy alloy and also a functional spin filter material based on the Heusler structure. Experimental investigations to-date, based on X-ray diffraction, offer conflicting interpretations of the structure. Here we simulate diffraction patterns of the various proposed structures to show that neutron diffraction, in particular, can reveal the nature of long-range chemical order and discriminate among distributions of the refractory transition metals. Magnetic contributions to the neutron diffraction are also discussed.

Kalliney, Nedjma [Carnegie Mellon Univ., Pittsburg↗
DOE OSTI2024

Determination of electron-hole pair creation energy in Cd 0.9 Zn 0.1 Te 0.98 Se 0.02 quaternary semiconductor for room-temperature gamma-ray detection

We report the first-time measurement of the electron-hole pair (ehp) creation energy (W ehp ) in novel Cd 0.9 Zn 0.1 Te 0.98 Se 0.02 (CZTS) quaternary semiconductor. CZTS in single crystalline form is poised to be the future of large-volume room-temperature gamma-ray detectors due to its excellent compositional homogeneity with highly reduced defects, high-Z (atomic number) constituents, wide bandgap (1.6 eV), and superior charge transport properties. Despite a great deal of study of the material and device properties since its inception, the W ehp in CZTS has not been measured experimentally. Accurate determination of W ehp is essential for calibration of the spectrometer and other theoretical calculations. In this study we have used an absolute calibration approach, which is based on an iterative approach that yields the Wehp as the best-fit parameter. Using a 241 Am alpha emitting radioisotope and a planar CZTS detector, the Wehp in CZTS was calculated to be 4.47 eV. The obtained value has been validated by accurately predicting the peak energy for gamma rays emitted by a 137 Cs source and read by a CZTS detector with different dimensions. The dependences of the calculated W ehp value on the detector dimensions, type of interaction, and effect of charge trapping are also discussed.

42 ENGINEERING↗
DOE OSTI2021

Optimization of selenium in CdZnTeSe quaternary compound for radiation detector applications

X- and gamma-ray detectors are increasingly becoming essential tool for science and technology in various fields include homeland security, nonproliferation, nuclear security, medical imaging, astrophysics, and high energy physics. Cd 1-x Zn x Te 1-y Se y (CZTS) is emerging as a next-generation compound semiconductor for such applications. CZTS was found to possesses a very low concentration of Te inclusions and free from sub-grain boundary networks. Being a quaternary compound with varying alloy composition, optimization of the composition was performed to determine the minimum amount of selenium required to produce CZTS with reduced defects. The optimized composition was found to be x=0.10 and y=0.02, i.e., Cd 0.9 Zn0.1Te 0.98 Se 0.02 , for excellent material properties as a radiation detector. The resulting material was free from sub-grain boundary networks and with a highly reduced concentration of Te inclusions. The bulk dark resistivity obtained was in the range of 1-3x1010 ohm-cm with the highest achieved mobility-lifetime product of ~6.6x10-3 cm2/V for the optimized CZTS composition. Impurity analyses were performed by the Glow Discharge Mass Spectroscopy (GDMS) technique, and the results showed relatively high impurity concentrations compared to commercial detector-grade CdZnTe. Thus, CZTS has room for further improvement with additional purification of the starting materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Intercalation of quaternary ammonium cations as a key factor of electron storage in MoS2 thin films

Electrochemical intercalation of cations within two-dimensional transition metal dichalcogenides presents a promising route for tailoring their optoelectronic properties. We have now succeeded in modulating the optical properties of MoS2 thin films through electrochemical intercalation of quaternary ammonium cations. The spectroelectrochemical experiments conducted with varying sizes of the intercalant revealed the size-dependent stability of the intercalated MoS2 nanosheets. The observed absorption change of the exciton bands is reversible and arises from the storage of electrons in MoS2 nanosheets and the subsequent weakening of interlayer van der Waals interactions following cation intercalation. This structural change is evidenced by the emergence of A*1g out-of-plane Raman mode. Additionally, the photoelectron spectroscopy reveals the emergence of a lower binding energy component of Mo 3d and the shift in Fermi level to higher energies, confirming the presence of stored electrons in cation intercalated-MoS2. The underlying mechanism of intercalation-induced property modifications in MoS2 discussed in the present study is useful in developing strategies for energy conversion devices.

Physics↗
DOE OSTI2023

High spin polarization in the disordered quaternary Heusler alloy FeMnVGa

Here in this paper, we report the successful synthesis of a Fe-based highly spin-polarized quaternary Heusler alloy FeMnVGa and its structural, magnetic, and transport properties probed through different experimental methods and theoretical techniques. Density functional theory (DFT) calculations performed on different types of structures reveal that the structure with Ga at 4a, V at 4b, Mn at 4c, and Fe at 4d (space group F$\bar{4}$3m) possess minimum energy among all the ordered variants. Ab initio simulations in the most stable ordered structure show that the compound is a ferromagnet having a large spin-polarization (89.9%). Neutron diffraction reveals that the compound crystallizes in disordered type-2 structure (space group Fm$\bar{3}$m) in which Ga occupies at 4a, V 4b and Fe/Mn occupy 4c/4d sites with 50:50 proportions. The structural disorder is further confirmed by x-ray diffraction, extended x-ray absorption fine structure, 57 Fe Mössbauer spectrometry results, and DFT calculations. Magnetization studies suggest that the compound orders ferromagnetically below T C ~ 293 K and the saturation magnetization follows the Slater-Pauling rule. Mössbauer spectrometry, along with neutron diffraction, suggest that Mn is the major contributor to the total magnetism in the compound, consistent with the theoretical calculations, which also indicates that spin polarization remains high (81.3%), even in the presence of such large atomic disorder. The robustness of the half-metallic ferromagnetic (HMF) property in the presence of disorder is a quite unique characteristic over other reported HMF in literature and makes this compound quite promising for spintronics applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Vibrational properties and thermal transport in quaternary chalcogenides: The case of Te-based compositions

Vibrational thermal properties of CuZn 2 InTe 4 , AgZn 2 InTe 4 , and Cu 2 CdSnTe 4 , derived from binary II-VI zinc-blendes, are reported based on first-principles calculations. While the chalcogenide atoms in these materials have the same lattice positions, the cation atom arrangements vary, resulting in different crystal symmetries and subsequent properties. The compositional differences have important effects on the vibrational thermal characteristics of the studied materials, which demonstrate that low-frequency optical phonons hybridize with acoustic phonons and lead to enhanced phonon-phonon scattering and low lattice thermal conductivities. The phonon density of states, mode Grüneisen parameters, and phonon scattering rates are also calculated, enabling deeper insight into the microscopic thermal conduction processes in these materials. Compositional variations drive differences among the three materials considered here; nonetheless, their structural similarities and generally low thermal conductivities (0.5–4 W/m K at room temperature) suggest that other similar II-VI zinc-blende derived materials will also exhibit similarly low values, as also corroborated by experimental data. Finally, this, combined with the versatility in designing a variety of motifs on the overall structure, makes quaternary chalcogenides interesting for thermal management and energy conversion applications that require low thermal conductivity.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Data associated with Quaternary Research manuscript Latest Pleistocene glacial chronology and paleoclimate reconstruction for the East River watershed, Colorado, USA

The data here are associated with Quaternary Research manuscript Latest Pleistocene glacial chronology and paleoclimate reconstruction for the East River watershed, Colorado, USA and include data associated with cosmogenic exposure and depth profile dating as well as glacier-climate numerical modeling. Reconstructing Pleistocene glaciation timing and extent is vital for understanding paleoclimate. While late Pleistocene glaciation has been studied extensively in western North American mountain ranges, the glacial history of the western Elk Range in Colorado remains understudied, particularly in the East River watershed, a site of intense scientific focus. Here we use cosmogenic nuclide exposure and depth–profile dating methods to determine the timing of glaciation in the East River watershed. We use glacier modeling to reconstruct paleoglacier extents and quantify past climate conditions. Our findings indicate that the East River glacier retreated from its maximum position approximately 17–18 ka, moving to recessional positions between 13–15 ka, before experiencing more substantial retreat to high-elevation cirques around 12.9 ka. Glacier modeling suggests that the maximum ice extents at 17–18 ka could have been sustained by temperature depressions of approximately −6.5°C compared to modern conditions, assuming consistent precipitation. Additionally, the ice position at 13–15 ka could have been supported by temperature depressions of around −4.0°C. These results offer insights into the deglaciation timeline in the East River watershed and broader western Elk Range as well as paleoclimate conditions during the late Pleistocene, which may aid future research on critical zone evolution in the East River watershed.The data files include: 1. Table 1 In situ-produced 10Be sample data (.pdf, .csv, .xlsx)2. Table 2 In situ-produced 10Be exposure age results (.pdf, .csv, .xlsx)3. S1_A CRONUS calculator input assuming no erosion (.csv)4. S1_B CRONUS calculator input assuming erosion (.csv)5. S1_C CRONUS calculator results and comparison (.csv)6. S2_A In situ-produced 10Be sample data for depth profile (.csv)7. S2_B In situ-produced 10Be depth profile model input (.csv)8. S2_C In situ-produced 10Be depth profile model results (.csv)9. S3 Monthly cloudiness, rH, and windspeed data used in glacier climate model (.csv)10. S4 Glacier climate model results (.csv)

54 ENVIRONMENTAL SCIENCES↗