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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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9 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Insulating antiferromagnetism in VTe

Here, we report a detailed theoretical and experimental study on the vanadium monotelluride VTe, which crystallizes in the NiAs hexagonal structure. First-principles calculations reveal a complex hierarchy of magnetic interactions and energy scales, with the ground state theoretically determined as an ($\frac{1}{2}$, 0, $\frac{1}{2}$) antiferromagnetic ordering with insulating character and a band gap of 0.5 eV. Experimental synthesis and characterization efforts find a substantially off-stoichiometric orthorhombic structure (a defect NiAs structure) with composition V 0.85 Te, and an apparent Néel point of some 45 K. First-principles calculations find good agreement with the observed Néel point. We also give an extended examination of the effects of off-stoichiometry on the calculated energetics, finding significant volume-related effects. Our first-principles calculations find the stoichiometric phase VTe to have a negative vanadium defect formation energy of over 1 eV, thus explaining the formation of the off-stoichiometric phase. Finally, we provide a structural explanation for the formation of defect structures in this and numerous other NiAs-structure materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Stabilization of NbTe 3 , VTe 3 , and TiTe 3 via Nanotube Encapsulation

The structure of MX 3 transition metal trichalcogenides (TMTs, with M a transition metal and X a chalcogen) is typified by one-dimensional (1D) chains weakly bound together via van der Waals interactions. This structural motif is common across a range of M and X atoms (e.g. NbSe 3 , HfTe 3 , TaS 3 ), but not all M and X combinations are stable. We report here that three new members of the MX 3 family which are not stable in bulk, specifically NbTe 3 , VTe 3 , and TiTe 3 , can be synthesized in the few- to single-chain limit via nano-confined growth within the stabilizing cavity of multi-walled carbon nanotubes. Transmission electron microscopy (TEM) and atomic-resolution scanning transmission electron microscopy (STEM) reveal the chain-like nature and the detailed atomic structure. The synthesized materials exhibit behavior unique to few-chain quasi-1D structures, such as multi-chain spiraling and a trigonal anti-prismatic rocking distortion in the single-chain limit. Density functional theory (DFT) calculations provide insight into the crystal structure and stability of the materials, as well as their electronic structure.

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

Crossover from Kondo to Fermi-liquid behavior induced by high magnetic field in 1 T -VTe 2 single crystals

The magnetic and magnetotransport properties of metallic 1T -VTe 2 single crystals were investigated at temperatures from 1.3 to 300 K and in magnetic fields up to 35 T. Upon applying a high magnetic field, it is found that the electrical resistivity displays a crossover from the logarithmic divergence of the single-impurity Kondo effect to the Fermi liquid behavior at low temperatures. The Brillouin scale of the negative magnetoresistivity above the Kondo temperature T K = 12 K indicates that the Kondo features originate from intercalated V ions, with S = 1/2. Both magnetic susceptibility and the Hall effect show an anomaly around T K . By using the modified Hamann expression we successfully describe the temperature-dependent resistivity under various magnetic fields, which shows the characteristic peak below T K due to the splitting of the Kondo resonance.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Materials Data on VTe by Materials Project

TeV is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V2+ is bonded to six equivalent Te2- atoms to form a mixture of corner, edge, and face-sharing VTe6 octahedra. The corner-sharing octahedral tilt angles are 50°. All V–Te bond lengths are 2.82 Å. Te2- is bonded in a 6-coordinate geometry to six equivalent V2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Use of Multiple Tracer Gases to Quantify Vane Trailing Edge Flow Into Turbine Rim Seals

Abstract Overlapping features are commonly used as rim seals between stationary and rotating components in a turbine stage. These rim seals are used to prevent main gas path ingestion to the wheelspace cavity, which reduces the lifespan of critical engine components such as the turbine disk. In addition to the overlapping features, purge flow, diverted from the compressor, is injected into the rim cavity to act as an airflow sealing mechanism. Previous research identified that in addition to the purge flow in the rim cavity, cooling flow from the vane trailing edge (VTE) is ingested into the rim seal cavity carrying the potential to cool components in the wheelspace. These previous findings, however, were not able to distinctly separate purge from VTE cooling flows, which is the contribution of this paper based on uniquely using two different tracer gases. A one-stage test turbine operating at engine-relevant conditions and consisting of real engine hardware was used to validate and quantify the ingestion of the VTE flow by independently seeding the purge and VTE flows with two different tracer gases. Experimental results show the presence of VTE flow in the rim seal throughout all purge flowrates evaluated. Circumferential variation of VTE flow was also studied both experimentally and computationally using a computational fluid dynamics model. Results showed that ingested VTE flow can reduce the detrimental effect of hot gas ingestion particularly at higher purge flowrates.

Engineering↗
DOE OSTI2020

Evaluating the Effect of Vane Trailing Edge Flow on Turbine Rim Sealing

Abstract Modern gas turbine development continues to move toward increased overall efficiency, driven in part by higher firing temperatures that point to a need for more cooling air to prevent catastrophic component failure. However, using additional cooling flow bled from the upstream compressor causes a corresponding detriment to overall efficiency. A primary candidate for cooling flow optimization is purge flow, which contributes to sealing the stator–rotor cavity and prevents ingestion of hot main gas path (MGP) flow into the wheelspace. Previous research has identified that the external main gas path flow physics play a significant role in driving rim seal ingestion. However, the potential impact of other cooling flow features on ingestion behavior, such as vane trailing edge (VTE) flow, is absent in the open literature. This paper presents experimental measurements of rim cavity cooling effectiveness collected from a one-stage turbine operating at engine-representative Reynolds and Mach numbers. Carbon dioxide (CO2) was used as a tracer gas in both the purge flow and vane trailing edge flow to investigate flow migration into and out of the wheelspace. Results show that the vane trailing edge flow does in fact migrate into the rim seal and that there is a superposition relationship between individual cooling flow contributions. Computational fluid dynamics (CFD) simulations using unsteady Reynolds-averaged Navier–Stokes (URANS) were used to confirm VTE flow ingestion into the rim seal cavity. Radial and circumferential traverse surveys were performed to quantify cooling flow radial migration through the main gas path with and without vane trailing edge flow. The surveys confirmed that vane trailing edge flow is entrained into the wheelspace as purge flow is reduced. Local CO2 measurements also confirmed the presence of VTE flow deep in the wheelspace cavity.

Engineering↗
DOE OSTI2022

Influence of Vane Trailing Edge Flow on the Formation of Cavity Cells and Rim Sealing

Abstract Hot gas ingestion into the turbine rim seal cavity is an important concern for engine designers. To prevent ingestion, rim seals use high-pressure purge flow; however, the penalty is that excessive use of the purge flow decreases engine thermal efficiency. In this paper, a one-stage turbine operating at engine-representative conditions was used to study the effect of steady and time-resolved under-platform cavity temperatures and pressures across a range of coolant flowrates in the presence of vane trailing edge (VTE) flow. This study correlates time-resolved pressure with time-resolved temperature to identify primary frequencies driving ingestion. At certain flowrates, the time-resolved pressures are out of phase with the temperatures, indicating ingestion. Measurements from high-frequency response pressure sensors in the rim seal and vane platform were also used to determine rotational speed and quantity of large-scale structures (cells). In a parallel effort, a computational model using Unsteady Reynolds-averaged Navier–Stokes (URANS) was applied to determine swirl ratio in the rim seal cavity and time-resolved rim sealing effectiveness. The experimental results confirm that at low purge flowrates, the VTE flow influences the unsteady flow field by decreasing pressure unsteadiness in the rim seal cavity. Results show an increase in purge flow increases the number of unsteady large-scale structures in the rim seal and decreases their rotational speed. However, VTE flow was shown to not significantly change the cell speed and count in the rim seal. Simulations point to the importance of the large-scale cell structures in influencing rim sealing unsteadiness, which is not captured in current rim sealing predictive models.

Engineering↗
DOE OSTI2021

Group-V acceptor ionization energies and compensation centers in CdTe revisited

Group-V acceptor ionization energies and compensation centers in CdTe revisited: Spin-orbit coupling is crucial to describe the band structure of CdTe and the properties of group-V acceptors in CdTe; explains the difference between present work and previous calc. P, As, and Sb are shallow acceptors in CdTe, with the ionization energies ~100 meV, in agreement with recent Hall measurements in bulk crystals AX center is not the dominant compensation center in p-type CdTe; unstable in the case of As and P, barely stable in the case of Sb doping Intrinsic defects, such as VTe, are potentially important compensation centers Cdi is unstable with low migration barrier

14 SOLAR ENERGY↗
DOE OSTI2023

From Deposition to Encapsulation: Roll-to-roll manufacturing of organic light emitting devices for lighting (Final Report)

Organic light emitting devices (OLEDs) are promising solid state light sources due to their high efficiency, high color quality and flexible form factors. The key to enable low cost OLED lighting, is to rapidly fabricate thin film organic layers on a continuous flexible roll, called R2R processing. This project aims to investigate the feasibility of mass production of OLED lighting using the R2R process, from deposition to encapsulation. A high efficiency white OLED is fabricated on 10 cm-wide substrate rolls in a pilot R2R tool comprising of two different organic deposition: vacuum thermal evaporation (VTE) and organic vapor phase deposition (OVPD). A high quality encapsulation process to package OLEDs is demonstrated using an atomic layer deposition tool integrated to the R2R system without air exposure. The method to achieve ultrahigh deposition rates required by R2R processing is demonstrated by OVPD. Uniform organic semiconductor thin films grown by OVPD at rates as high as 50 Å/s are achieved. A comprehensive numerical model that is capable of simulating complex, multilayer WOLED structures is developed to provide an alternative to experimental iterations of OLED design and tests. A cost estimate on the R2R production of WOLEDs for lighting is developed. Assuming a WOLED luminance of 10 klm/m 2 , the cost of a WOLED light engine is anticipated to be $\$ 12.5$ /klm. With incremental reduction in material and driver costs and improved luminance, the cost of WOLED lighting can be reduced to $\$ 6.3$ /klm in the near term. These findings suggest OLED lighting can be volume manufactured by R2R vapor deposition methods with much reduced costs compared to current batch processing methods, potentially positioning WOLEDs for use in numerous premium lighting applications.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗