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At least 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Low-temperature domain-wall freezing and nonequilibrium dynamics in the transverse-field Ising model material CoNb 2 O 6

CoNb 2 O 6 is a rare realization of the transverse-field Ising model, making it a useful tool for studying both equilibrium and nonequilibrium many-body quantum physics. Despite a large body of work dedicated to characterizing this material, details of the ordered states in the presence of relatively weak transverse fields have not been discussed in detail. Here, we present a detailed study of CoNb 2 O 6 via ac susceptibility measurements in order to further characterize its low-temperature behavior in the presence of a transverse field. Specifically, we call attention to an unconventional freezing transition in zero field below T F = 1.2 K, occurring within the well-known commensurate antiferromagnetic (CAFM) state that onsets at T N2 = 1.9 K. We performed a series of transverse-field quenches into this frozen state, which resulted in a slowly relaxing susceptibility, χ' (t), that followed a logarithmic decay within the time range measured. Additionally, we discuss the frozen state in the context of the freezing of previously discussed “free” chains arising from domain walls between the four degenerate sublattices of the CAFM state. We also attempted to observe Kibble-Zurek scaling by quenching the transverse field into the frozen state at different rates. This produced a null result; the behavior can be fully explained by coarsening of domains over the time scale of the quenches. The absence of a clear Kibble-Zurek scaling is itself surprising, given the proposed ubiquity of the phenomenon for general second-order phase transitions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Multiple incommensurate magnetic states in the kagome antiferromagnet Na 2 Mn 3 Cl 8

The kagome lattice can host exotic magnetic phases arising from frustrated and competing magnetic interactions. However, relatively few insulating kagome materials exhibit incommensurate magnetic ordering. Here, we present a study of the magnetic structures and interactions of antiferromagnetic Na 2 Mn 3 Cl 8 with an undistorted Mn 2+ kagome network. Using neutron-diffraction and bulk magnetic measurements, we show that Na 2 Mn 3 Cl 8 hosts two different incommensurate magnetic states, which develop at T N1 = 1.6 K and T N2 = 0.6 K. Magnetic Rietveld refinements indicate magnetic propagation vectors of the form q=(q x , q y , $\frac{3}{2}$), and our neutron-diffraction data can be well described by cycloidal magnetic structures. By optimizing exchange parameters against magnetic diffuse-scattering data, we show that the spin Hamiltonian contains ferromagnetic nearest-neighbor and antiferromagnetic third-neighbor Heisenberg interactions, with a significant contribution from long-ranged dipolar coupling. This experimentally determined interaction model is compared with density-functional-theory simulations. Using classical Monte Carlo simulations, we show that these competing interactions explain the experimental observation of multiple incommensurate magnetic phases and may stabilize multi-q states. Here, our results expand the known range of magnetic behavior on the kagome lattice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Microscopic characterization of the magnetic properties of the itinerant antiferromagnet La 2 Ni 7 by La 139 NMR/NQR measurements

In this study, 139 La nuclear magnetic resonance (NMR) and nuclear quadrupole resonance (NQR) measurements have been performed to investigate the magnetic properties of the itinerant magnet La 2 Ni 7 , which shows a series of antiferromagnetic (AFM) phase transitions at T N1 = 61 K, T N2 = 56 K, and T N3 = 42 K under zero magnetic field. Two distinct La NMR signals were observed due to the two crystallographically inequivalent La sites in La 2 Ni 7 (La1 and La2 in the La 2 Ni 4 and the LaNi 5 subunits of the La 2 Ni 7 unit cell, respectively). From the 139 La NQR spectrum in the AFM state below T N3 , the AFM state was revealed to be a commensurate state where Ni-ordered moments align along the crystalline c axis. Owing to the two different La sites, we were able to estimate the average values of the Ni-ordered moments (0.09 – 0.10 μB / Ni and 0.17 μB / Ni around La1 and La2, respectively) from 139 La NMR spectrum measurements in the AFM state below T N3 , suggesting a nonuniform distribution of the Ni-ordered moments in the AFM state. In contrast, a more uniform distribution of the Ni-ordered moments in the saturated paramagnetic state induced by the application of high magnetic fields is observed. The temperature dependence of the sublattice magnetization measured by the internal magnetic induction at the La2 site in the AFM state was reproduced by a local-moment model better than the self-consistent renormalization (SCR) theory for weak itinerant antiferromagnets. Given the small Ni-ordered moments in the magnetically ordered state, our results suggest that La 2 Ni 7 has characteristics of both itinerant nature and localized nature in its magnetism. With this in mind, it is noteworthy that the temperature dependence of nuclear spin-relaxation rates (1/T 1 ) in the paramagnetic state above T N1 measured at zero magnetic field can be explained qualitatively by both the SCR theory and the local-moment model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Composition dependence of bulk properties in the Co-intercalated transition metal dichalcogenide $\mathrm{Co_{1/3}TaS_2}$

Spontaneous Hall conductivity has recently been reported in the triangular lattice antiferromagnet Co 1/3 TaS 2 under a zero magnetic field. This phenomenon originates from the distinctive noncoplanar triple-Q magnetic ground state, possessing uniform real-space Berry curvature characterized by scalar spin chirality. We investigated the physical properties of Co 1/3 TaS 2 by judiciously controlling the composition, revealing a drastic change in its bulk properties, even by slight variations in cobalt composition, despite the same crystal structure. For 0.299≤x≤0.325, Co x TaS 2 keeps all the characteristics of the ground state consistent with the previous studies—two antiferromagnetic phase transitions at T N1 and T N2 ( N1 ), a large spontaneous Hall conductivity [σ xy (H=0)], and a weak ferromagnetic moment along the c axis. However, samples with x≥0.330 exhibit distinct bulk properties, including the absence of both σ xy (H=0) and the weak ferromagnetic moment. Our neutron diffraction data reveal that Co x TaS 2 with x≥0.330 develops coplanar helical magnetic order with q m1 =(1/3, 0, 0). This is entirely different from what has been seen in x≤0.325, explaining the observed composition dependence.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Competing magnetic states in multiferroic BaYFeO 4 : A high magnetic field study

Spin-driven ferroelectricity phenomena have drawn great interest in the scientific community due to potential application in spintronics and their complex physical mechanisms. A noticeable example of this is multiferroic BaYFeO 4 that exhibits an unconventional magnetoelectric (ME) coupling due to the uncorrelated behavior of the ferroelectric and cycloidal states under an applied magnetic field. To shed more light on this spin-driven ME effect, a high-quality sample of BaYFeO 4 was synthesized by a standard solid-state reaction method, and its high-field (up to 9 T) magnetic properties have been systematically investigated by means of magnetometry, magnetocaloric effect, and Mössbauer measurements over a wide temperature range (5–400 K). In addition, its crystal and magnetic structures have been studied using x-ray and neutron powder diffraction. Results obtained in this work indicate that Fe spins form a long-range spin density wave (SDW) antiferromagnetic (AFM) order at $T_{\text{N1}}$ ~ 50K, which transforms into the cycloidal AFM order at $T_{\text{N2}}$ ~ 35K. A spin-glass-like state emerges below $T^\ast$ ~ 17K, and coexists with the long-range cycloidal AFM one in this temperature range. Magnetocaloric and Mössbauer measurements consistently confirm the robustness of both the long-range SDWand cycloidal AFM orders under applied magnetic fields up to 6 T, whereas the spin-glass state is converted into the ferromagnetic (FM) state when the applied magnetic field exceeds 1 T. These findings pinpoint the fact that the magnetic field evolution of spin correlations from the AFM to FM character in the spin-glass state is responsible for the magnetic field dependence of ferroelectricity in BaYFeO 4 .

36 MATERIALS SCIENCE↗
DOE OSTI2023

Magnetic phase diagram and multiple field-induced states in the intermetallic triangular-lattice antiferromagnet NdAuAl 4 Ge 2 with Ising-like spins

Geometrical frustration and the enhancement of strong quantum fluctuations in two-dimensional triangular antiferromagnets can lead to various intriguing phenomena. Here, in this work, we studied the spin-1/2 triangular lattice antiferromagnet NdAuAl 4 Ge 2 . Thermodynamic and transport properties, such as magnetization and specific heat together with the resistivity measurements were performed. In zero field, two successive phase transitions were observed at T N1 = 1.75 ± 0.02 and T N2 = 0.49 ± 0.02 K, respectively. Under magnetic field, XXZ-type anisotropy was revealed with the moments pointing along the easy c axis. For B∥c, multiple field-induced states were observed, and the magnetic phase diagram was established based on the specific-heat and magnetization data. The temperature-dependent resistivity measurements indicate that NdAuAl 4 Ge 2 is a good metal. It is very likely that both the long-range Ruderman-Kittel-Kasuya-Yosida interactions and the geometrical frustration play important roles in this case.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Structural transition and anisotropic magnetism in disordered Zintl phase Eu 7 Ga 6 Sb 8

Single crystals of the Zintl compound Eu 7 Ga 6 Sb 8 were synthesized using a Ga-Sb flux. We report the temperature (T) and magnetic field (H) dependence of the magnetic susceptibility (χ), magnetization (M), resistivity (ρ), specific heat (C), and thermal expansion (α). We also report high-resolution powder x-ray diffraction data that support a structural phase transition with accompanying signatures seen in C(T), ρ(T), and α(T). We find Eu 7 Ga 6 Sb 8 exhibits antiferromagnetic ordering at T N1 = 9.0 K from anomalies seen in χ(T), C(T), and α(T), as well as a potential reorientation of Eu 2+ spins at T N2 = 7.5 K and T N3 = 7.2 K. In conclusion, density functional theory calculations predict Eu 7 Ga 6 Sb 8 to be semiconducting; however, electrical resistivity measurements show bad-metal behavior that indicates the presence of disorder.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Site dependence of the magnetocaloric effect in Mn 5–x Fe x Si 3

The nuclear and magnetic structures of Mn 3 Fe 2 Si 3 are investigated in the temperature range from 20 to 300 K. The magnetic properties of Mn 3 Fe 2 Si 3 were measured on a single crystal. The compound undergoes a paramagnetic to antiferromagnetic transition at T N2 ≃ 120 K and an antiferromagnetic to antiferromagnetic transition at T N1 ≃ 69 K. A similar sequence of magnetic phase transitions is found for the parent compound Mn 5 Si 3 upon temperature variation, but the field-driven transition observed in Mn 5 Si 3 is not found in Mn 3 Fe 2 Si 3 , resulting in a strongly reduced magnetocaloric effect. Structurally, the hexagonal symmetry found for both compounds under ambient conditions is preserved in Mn 3 Fe 2 Si 3 through both magnetic transitions, indicating that the crystal structure is only weakly affected by the magnetic phase transition, in contrast to Mn 5 Si 3 where both transitions distort the nuclear structure. Both compounds feature a collinear high-temperature magnetic phase AF2 and transfer into a non-collinear phase AF1 at low temperature. While one of the distinct crystallographic sites remains disordered in the AF2 phase in the parent compound, the magnetic structure in the AF2 phase involves all magnetic atoms in Mn 3 Fe 2 Si 3 . These observations imply that the distinct sites occupied by the magnetic atoms play an important role in the magnetocaloric behaviour of the family.

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

Development of APCVD BSG and POCl 3 Codiffusion Process for Double-Side TOPCon Solar Cell Precursor Fabrication

This paper presents a commercially viable process for fabricating a high-quality double-side tunnel oxide passivating contact (DS-TOPCon) cell precursor using APCVD-deposited boron silicate glass and ex-situ POCl 3 diffusion in a single high-temperature step, eliminating the need for additional masking and diffusion processes. A two-tier temperature profile was developed, involving a pre-annealing at above 900°C in nitrogen (N2) ambient followed by POCl 3 diffusion at 840°C. We investigated the effect of varying pre-annealing temperatures, ranging from 875°C to 950°C, on the passivation quality and metal-Si contact properties of both n-TOPCon and p-TOPCon layers. The resultant DS-TOPCon cell precursor after silicon nitride (SiNX) passivation exhibited an excellent iV OC of close to 730 mV. In addition, a rapid asymmetric poly-Si thinning technique, developed in this work, enabled adjustment of the front n + poly-Si thickness while maintaining the rear p + poly-Si thickness. Two types of DS-TOPCon cell architectures can be fabricated: i) full-area thin (≈40nm) n-TOPCon layer on the front and ii) selective-area thick (≈200nm) n-TOPCon fingers underneath the metal grid. Device simulations suggest that full-area DS-TOPCon cell with 40 nm n + poly-Si and selective-area DS-TOPCon cell with 200 nm n + poly fingers on the front, fabricated from our current DS-TOPCon cell precursor, can achieve cell efficiencies of 22.1 and 23.5%, respectively. Detailed power loss analysis and device simulation reveal that further improvements in material and device parameters have potential to push the cell efficiencies of DS-TOPCon cell structure beyond 25%, making it a promising alternative to fabricate a high-efficiency next-generation solar cells at low cost.

14 SOLAR ENERGY↗
DOE OSTI2020

Measurement of Convective Heat Transfer Coefficients With Supercritical CO 2 Using the Wilson-Plot Technique

This paper describes the measurement of convective heat transfer coefficients and friction factors for sCO 2 flowing in a smooth tube and compares the results with published correlations for validation. The paper also describes the Heat Exchange and Experimental Testing (HEET) rig recently designed and built at the U.S. Department of Energy’s (DoE’s) National Energy Technology Laboratory (NETL) in Morgantown, WV. Here, the Wilson-plot technique used for measuring the heat transfer coefficients is described along with the data reduction process. The Wilson-plot technique was chosen as the basis for the design of NETL’s HEET rig. Advantages of the Wilson-plot technique include the (1) ability to measure high convective heat transfer coefficients accurately, (2) ability to measure average heat transfer coefficient for complicated heat exchange geometries like those produced using additive manufacturing, (3) ability to measure heat transfer coefficients on both sides of a heat exchanger independently, and (4) simplicity of experimental setup. Capabilities of the HEET rig include pressure to 24 MPa (3500 psig), temperature to 538 °C (1000 °F), mass flow rate to 1.5 kg/s (3 lb/s), and Re to 500,000. The rig is designed to operate with pure CO 2 or a mixture of CO 2 and up to 10% N2 by volume to study the impact of gas mixtures typical of direct-fired sCO 2 power cycles on the convective heat transfer and pressure drop. Preliminary tests in the HEET rig were performed with smooth stainless-steel tube and pure CO 2 , and the results were compared with published correlations for Nusselt number (Nu) and friction factor. Over a Reynolds number (Re) range from 58,000 to 228,000, measured Nu was compared to predictions using the Dittus and Boelter equation (Kreith and Bohn, 1993, “Principles of Heat Transfer, West Publishing Company”) within 5% and measured friction factors were compared to predictions using the McAdams correlation (“McAdams, 1954, “Heat Transmission,” 3rd ed., McGraw Hill, New York)” for smooth tube to be within 5%.

42 ENGINEERING↗
DOE OSTI2021

High temperature isotropic and anisotropic etching of silicon carbide using forming gas

Plasma-etched micropillars in 4H-SiC were etched in forming gas (4% H2, 96% N2) at 1500, 1550, and 1600 °C at 2.4 and 9.4 standard liters per min (slm). At 2.4 slm, oxygen from the aluminum oxide components of the tube furnace oxidized the SiC surface, and the pillars etched isotropically. Additionally, at 9.4 slm, the pillars etched crystallographically at 1500 and 1550 °C, and sharp 4H-SiC needless with tips as narrow as 15 nm were produced. The lateral etch rates of both 4H- and 6H-SiC were measured with the a-plane etching faster than the m-plane at 1500 and 1550 °C. At 1600 °C, the m-plane and a-plane etch at comparable rates. Due to the difference in etch rates between the m-plane and a-plane, convex surfaces tend to produce facets parallel to the a-plane, while concave surfaces produce facets parallel to the m-plane.

42 ENGINEERING↗
DOE OSTI2023

Ultrathin stable Ohmic contacts for high-temperature operation of β -Ga2O3 devices

Beta gallium oxide (β-Ga2O3) shows significant promise in high-temperature, high-power, and sensing electronics applications. However, long-term stable metallization layers for Ohmic contacts at high temperatures present unique thermodynamic challenges. The current most common Ohmic contact design based on 20 nm of Ti has been repeatedly demonstrated to fail at even moderately elevated temperatures (300–400 °C) due to a combination of nonstoichiometric Ti/Ga2O3 interfacial reactions and kinetically favored Ti diffusion processes. Here, we demonstrate stable Ohmic contacts for Ga2O3 devices operating up to 500–600 °C using ultrathin Ti layers with a self-limiting interfacial reaction. The ultrathin Ti layer in the 5 nm Ti/100 nm Au contact stack is designed to fully oxidize while forming an Ohmic contact, thereby limiting both thermodynamic and kinetic instability. This novel contact design strategy results in an epitaxial conductive anatase titanium oxide interface layer that enables low-resistance Ohmic contacts that are stable both under long-term continuous operation (>500 h) at 600 °C in vacuum (≤10−4 Torr), as well as after repeated thermal cycling (15 times) between room temperature and 550 °C in flowing N2. This stable Ohmic contact design will accelerate the development of high-temperature devices by enabling research focus to shift toward rectifying interfaces and other interfacial layers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Treatment and aging studies of GaAs(111)B substrates for van der Waals chalcogenide film growth

GaAs(111)B are commercially available substrates widely used for the growth of van der Waals chalcogenide films. Wafer-scale, high-quality crystalline films can be deposited on GaAs(111)B substrates using molecular beam epitaxy. However, two obstacles persist in the use of GaAs(111)B: first, the surface dangling bonds make it challenging for the growth of van der Waals materials; second, the As-terminated surface is prone to aging in air. This study investigated a thermal treatment method for deoxidizing GaAs(111)B substrates while simultaneously passivating the surface dangling bonds with Se. By optimizing the treatment parameters, we obtained a flat and completely deoxidized platform for subsequent film growth, with highly reproducible operations. Furthermore, through first-principle calculations, we find that the most energetically favorable surface of GaAs(111)B after Se passivation consists of 25% As atoms and 75% Se atoms. Finally, we discovered that the common storage method using food-grade vacuum packaging cannot completely prevent substrate aging, and even after thermal treatment, aging still affects subsequent growth. Therefore, we recommend using N2-purged containers for better preservation.

Engineering↗
DOE OSTI2022

Characterization of a 2016-2017 Human Seasonal H3 Influenza A Virus Spillover Now Endemic to U.S. Swine

In 2017, the Iowa State University Veterinary Diagnostic Laboratory detected a reverse-zoonotic transmission of a human seasonal H3 influenza A virus into swine (IAV-S) in Oklahoma. Pairwise comparison between the recently characterized human seasonal H3 IAV-S (H3.2010.2) hemagglutinin (HA) sequences detected in swine and the most similar 2016–2017 human seasonal H3 revealed 99.9% nucleotide identity. To elucidate the origin of H3.2010.2 IAV-S, 45 HA and 27 neuraminidase (NA) sequences from 2017 to 2020 as well as 11 whole-genome sequences (WGS) were genetically characterized. Time to most recent common human ancestor was estimated between August and September 2016. The N2 NA was of human origin in all but one strain from diagnostic submissions with NA sequences, and the internal gene segments from WGS consisted of matrix genes originating from the 2009 pandemic H1N1 and another 5 internal genes of triple reassortant swine origin (TTTTPT). Pigs experimentally infected with H3.2010.2 demonstrated efficient nasal shedding and replication in the lungs, mild pneumonia, and minimal microscopic lung lesions and transmitted the virus to indirect contact swine. Antigenically, H3.2010.2 viruses were closer to a human seasonal vaccine strain, A/Hong Kong/4801/2014, than to the H3.2010.1 human seasonal H3 viruses detected in swine in 2012. This was the second sustained transmission of a human seasonal IAV into swine from the 2010 decade after H3.2010.1. Monitoring the spillover and detection of novel IAV from humans to swine may help vaccine antigen selection and could impact pandemic preparedness.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

TOUGH3/EOS7MG (EOS7MG) v1.1

EOS7MG is a new TOUGH3 module for modeling water, brine, and multiple gas mixtures in the subsurface multiphase flow system. The module allows mixture of as more as three gas components selecting from a list of predefined gases (CH4, C2H6, C3H8, H2S, CO2, N2, NO2, H2, and AIR). EOS7MG was developed based on EOS7C and inherited the general modeling capabilities of the TOUGH3 platform. It uses cubic equation of states for gas density, viscosity, and enthalpy calculation. The module provides the selection options for Peng-Robinson, Redlich-Kwong, or Soave-Redlich-Kwong equations of state. The subsurface flow and transport of gas and aqueous phase mixtures over a wide range of pressures and temperatures is modeled with a multiphase Darcy's Law and an accurate chemical equilibrium approach as originally implemented in EOS7C is used for calculation of the solubilities of different mass components. EOS7MG was designed to allow flexible number of components based on the number of gases included in the model. The potential application of this module may include subsurface gas storage, energy storage, CCS, enhanced gas recovery, and more.

Zhang, Keni↗
DOE OSTI2022

T2Well/EOS7NC (EOS7NC) v1.0Beta

T2Well/EOS7NC extends TOUGH2/EOS7C to include the choice of any three of a variety of non-condensable gas components and adds the coupled well-reservoir capability of T2Well. T2Well/EOS7NC is applicable to geologic carbon sequestration, CO2-enhanced gas recovery, compressed air energy storage, geologic hydrogen storage, and other subsurface porous-media injection/withdrawal processes involving non-condensable gases. The advantage of T2Well/EOS7NC over TOUGH2/EOS7C is that TOUGH2/EOS7C is restricted to modeling CO2 or N2, a gas tracer, and CH4 whereas T2Well/EOS7NC can model and three non-condensable gas components chosen from a long list within the code. In addition, T2Well provides the coupled well-reservoir capability.

Oldenburg, Curtis↗
DOE OSTI2023

Anionic G•U pairs in bacterial ribosomal rRNAs

Wobble GU pairs (or G•U) occur frequently within double-stranded RNA helices interspersed between standard G=C and A-U Watson–Crick pairs. Another type of G•U pair interacting via their Watson–Crick edges has been observed in the A site of ribosome structures between a modified U34 in the tRNA anticodon triplet and G + 3 in the mRNA. In such pairs, the electronic structure of the U is changed with a negative charge on N3(U), resulting in two H-bonds between N1(G)…O4(U) and N2(G)…N3(U). Here, we report that such pairs occur in other highly conserved positions in ribosomal RNAs of bacteria in the absence of U modification. An anionic cis Watson–Crick G•G pair is also observed and well conserved in the small subunit. These pairs are observed in tightly folded regions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Data for Responsiveness of Miscanthus and Switchgrass Yields to Stand Age and Nitrogen Fertilization: A Meta-regression Analysis

The compiled datasets include plot level observations of energy crops (miscanthus and switchgrass) from recent experimental field trials in the US including dry biomass yield, location, state, region, harvest year, growing season degree days (GDD), winter season heating degree days (HDD), growing season cumulative precipitation, annual nitrogen application rate, age of the pant when harvested, National Commodity Crop Productivity Index (NCCPI) values, and cultivar type (switchgrass) from various published and unpublished sources. The stata codes include estimation procedures for four different specifications, i.e., Model A includes deterministic effect without interaction terms; Model B includes deterministic effect with interaction terms (N2, age2, N × age, GDD2, precip2, N × NCCPI); Model C includes deterministic effect with interaction terms, study, and location random effect; Model D includes deterministic effect with interaction terms, harvest year augmented study, and location random effect.

Age↗