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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 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Effective parameterization of phase-field models of fission gas bubble growth

Fission gas bubbles are one of the most important microstructural features of ceramic nuclear fuels. As gas bubbles grow and interconnect, they allow release of gases, with important consequences for fuel performance. Phase-field modeling has been increasingly used to simulate the evolution of fission gas bubble microstructural because of its capability to capture complex microstructural features. However, computational performance limitations have made it difficult to simulate all the defects present in fuels during operation. For this reason, phase-field models have often simulated only vacancies and used multiple approaches to include the effect of vacancy-interstitial recombination and sinks in a simplified way. Here, we compare some of the most prevalent approaches, including source-only and source/sink. The kinetics of bubble growth using these approaches are analyzed analytically, and simulations with these approaches are compared to a full vacancy-interstitial model.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2011

The effects of initial acetate concentration on CO 2 -brine-anorthite interactions under geologic CO 2 sequestration conditions

Acetate is one of the most abundant organic compounds in many formation waters and is likely to be present in deep saline aquifers suitable for geologic CO 2 sequestration (GCS). This work studied the effect of initially present acetate on the dissolution of anorthite (CaAl 2 Si 2 O 8 ) and on subsequent secondary mineral precipitation under GCS conditions (35 °C and 74.8 atm). Anorthite was chosen as a model mineral because of the abundance of feldspar in clayey sandstones and the possibility of metal carbonation. In this study, acetate was found to decrease the cumulative aqueous concentrations of Al, Si, and Ca upon CO 2 injection by inhibiting anorthite dissolution and increasing the amount of secondary mineral precipitates. The extent of the effect of acetate on metal concentration changes was element-specific (Al > Si > Ca), and the effect was found to be more significant in systems with lower salinity and lower pH. For anorthite dissolution, acetic acid inhibited the proton-mediated decomposition of the Al/Si-containing feldspar framework, while acetate anions may have facilitated the ion-exchange between interstitial Ca and aqueous cations. For secondary mineral precipitation, stoichiometry analysis of aqueous metal concentrations suggested the formation of Al-containing mineral(s). The presence of kaolinite as a secondary mineral was confirmed using high resolution transmission electron microscopy's electron diffraction data. An increase in the relative amount of precipitation due to the initial presence of acetate was suggested by mass balancing and verified on the cleaved anorthite surfaces by atomic force microscopy analysis. These results provide new insights for understanding and predicting GCS system evolution upon scCO 2 injection in the initial presence of acetate.

58 GEOSCIENCES↗
DOE OSTI2019

Growth Dynamics of Millimeter-Sized Single-Crystal Hexagonal Boron Nitride Monolayers on Secondary Recrystallized Ni (100) Substrates

The outstanding physical properties of 2D materials have sparked continuous research interest in exploiting these materials for next-generation high-performance electronic and photonic technology. Scalable synthesis of high-quality large-area 2D hexagonal boron nitride (h-BN) is a crucial step toward the ultimate success of many of these applications. In this work, a synthetic approach in which secondary recrystallized Ni (100) substrates underwent a carburization process, followed by the growth of h-BN in a molecular beam epitaxy system is designed. The h-BN growth dynamics is studied by tuning different growth parameters including the substrate temperature, and the boron and nitrogen source flux ratio. With assistance from density functional theory calculations, the role of interstitial C atoms in promoting h-BN growth by enhancing the catalytic effect of the transition metal, which lowers the nucleation activation energy barrier, is rationalized. Furthermore, through the control of the growth parameters, a single-crystal h-BN monolayer domain as large as 1.4 mm in edge length is achieved. In addition, a high-quality, continuous, large-area h-BN single-layer film with a breakdown electric field of 9.75 MV cm -1 is demonstrated. The high value of the breakdown electric field suggests that single-layer h-BN has extraordinary dielectric strength for high-performance 2D electronics applications.

2D↗
DOE OSTI2022

Enhanced Electrolyte Transport and Kinetics Mitigate Graphite Exfoliation and Li Plating in Fast–Charging Li–Ion Batteries

Despite significant progress in energy retention, lithium-ion batteries (LIBs) face untenable reductions in cycle life under extreme fast-charging (XFC) conditions, which primarily originate from a variety of kinetic limitations between the graphite anode and the electrolyte. Through quantitative Li + loss accounting and comprehensive materials analyses, it is directly observed that the operation of LIB pouch cells at 4 C||C/3 (charging||discharging) results in Li plating, disadvantageous solid-electrolyte-interphase formation, and solvent co-intercalation leading to interstitial decomposition within graphite layers. It is found that these failure modes originate from the insufficient properties of conventional electrolytes, where employing a designed ester-based electrolyte improved the capacity retention of these cells from 55.9% to 88.2% after 500 cycles when operated at the aforementioned conditions. These metrics are the result of effective mitigation of the aforementioned failure modes due to superior Li + transport and desolvation characteristics demonstrated through both experimental and computational characterization. Finally, this work reveals the vital nature of electrolyte design to XFC performance.

25 ENERGY STORAGE↗
DOE OSTI2016

Haemorrhagic Complications and Symptomatic Venous Thromboembolism in Interventional Tumour Ablations: The Impact of Peri-interventional Thrombosis Prophylaxis

AimThe aim of this study was to assess the rates of haemorrhagic and thrombotic complications in patients undergoing interventional tumour ablation with and without peri-interventional low-molecular-weight heparin (LMWH) thrombosis prophylaxis.MethodsPatients presented with primary and secondary neoplastic lesions in the liver, lung, kidney, lymph nodes and other locations. A total of 781 tumour ablations (radiofrequency ablation, n = 112; interstitial brachytherapy, n = 669) were performed in 446 patients over 22 months; 260 were conducted under peri-interventional thrombosis prophylaxis with LMWH (H-group;) and 521 without this (NH-group, in 143 of these, LMWH was given post-interventionally).ResultsSixty-three bleeding events occurred. There were significantly more bleedings in the H-group than in the NH-group (all interventions, 11.66 and 6.26 %, p = 0.0127; liver ablations, 12.73 and 7.1 %, p = 0.0416). The rate of bleeding events Grade ≥ III in all procedures was greater by a factor of >2.6 in the H-group than in the NH-group (4.64 and 1.73 %, p = 0.0243). In liver tumour ablations, the corresponding factor was about 3.3 (5.23 and 1.54 %, p = 0.028). In uni- and multivariate analyses including covariates, the only factor constantly and significantly associated with the rate of haemorrhage events was peri-interventional LMWH prophylaxis. Only one symptomatic lung embolism occurred in the entire cohort (NH-group). The 30- and 90-day mortalities were significantly greater in the H-group than in the NH-group.ConclusionsPeri-interventional LMWH thrombosis prophylaxis should be considered with caution. The rate of clinically relevant thrombotic events was extremely low.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2018

Comparison of Shallow and Deep Learning Methods on Classifying the Regional Pattern of Diffuse Lung Disease

This study aimed to compare shallow and deep learning of classifying the patterns of interstitial lung diseases (ILDs). Using high-resolution computed tomography images, two experienced radiologists marked 1200 regions of interest (ROIs), in which 600 ROIs were each acquired using a GE or Siemens scanner and each group of 600 ROIs consisted of 100 ROIs for subregions that included normal and five regional pulmonary disease patterns (ground-glass opacity, consolidation, reticular opacity, emphysema, and honeycombing). We employed the convolution neural network (CNN) with six learnable layers that consisted of four convolution layers and two fully connected layers. The classification results were compared with the results classified by a shallow learning of a support vector machine (SVM). The CNN classifier showed significantly better performance for accuracy compared with that of the SVM classifier by 6–9%. As the convolution layer increases, the classification accuracy of the CNN showed better performance from 81.27 to 95.12%. Especially in the cases showing pathological ambiguity such as between normal and emphysema cases or between honeycombing and reticular opacity cases, the increment of the convolution layer greatly drops the misclassification rate between each case. Conclusively, the CNN classifier showed significantly greater accuracy than the SVM classifier, and the results implied structural characteristics that are inherent to the specific ILD patterns.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2018

Elastic and Magnetic Properties of Cubic Fe{sub 4}C from First-Principles

First-principles calculations, based on density functional theory (DFT), are used to study the phase stability, elastic, magnetic, and electronic properties of cubic (c)-Fe{sub 4}C. Our results show that c-Fe{sub 4}C has ferromagnetic (FM) ground state as compared with antiferromagnetic (AFM) and nonmagnetic (NM) states. To study the phase stability of c-Fe{sub 4}C, BCC Fe{sub 4}C, FCC Fe{sub 4}C, and BCC Fe{sub 16}C, where C is considered at tetrahedral and octahedral interstitial sites, are also considered. The formation energy of c-Fe{sub 4}C is smaller than BCC Fe{sub 4}C but the shear moduli of c-Fe{sub 4}C is negative in both the FM and AFM states indicating that c-Fe{sub 4}C is dynamically not stable in the magnetic (FM/AFM) state. NM state has positive shear moduli which illustrates that the instability in c-Fe{sub 4}C is due to magnetism and can lead to soft phonon modes. The calculated formation energy also shows that c-Fe{sub 4}C has higher formation energy than the FCC Fe{sub 4}C indicating no possibility of c-Fe{sub 4}C in low carbon steels at low temperature. The magnetic moment of Fe in c-Fe{sub 4}C is also sensitive to lattice deformation and the electronic structure reveals the itinerant nature of electrons responsible for metallic behavior of c-Fe{sub 4}C.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Vortex Dynamic Phases in Type II Superconducting Strips with Regular and Flattened Triangular Pinning Arrays

The dynamic behavior of vortices in type II superconducting infinite strips is simulated with two types of triangular pinning lattices: the regular one and a flattened triangular array that mimics the vortex lattice in a superconducting strip in the absence of a pinning array. The calculations were made at zero temperature and perpendicular magnetic field. The size effects are investigated for several strip widths maintaining the density and size of pinning centers unchanged. A driving force is applied in the infinite direction to analyze the depinning process and the different dynamic regimes. For the regular triangular pinning lattice, we found that there is a great richness of vortex dynamical phases because depending on strip width, part of the vortices may stabilize in different interstitial positions and the depinning process depends on the commensurability of each vortex chain. For the flattened triangular lattice, the system exhibits one ordered moving phase for narrower strips and two moving phases for the larger strip. As the transport force increases, vortices in the larger strip go from a disordered to an ordered phase. Moreover, the flattened lattice shows a much higher critical depinning force than the regular one due to commensurability effects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Effects of Co Doping and Point Defect on the Ferromagnetism of ZnO

The effects of different doping proportions of Co doping and oxygen vacancies (V{sub O}) on the ferromagnetism of zinc oxide (ZnO) are controversial. To solve this problem, we investigated the effects of Co doping and point defects (V{sub O}, V{sub Zn}, H{sub i}, and Zn{sub i}) on the ferromagnetism of ZnO through first-principle calculations by using generalized gradient approximation + U (GGA + U) under density functional theory. Results show that the closer the distance between Co and vacancies (V{sub O} or V{sub Zn}), the lower the formation energy and the more stable the system will be. Co-doped ZnO with V{sub O} or V{sub Zn} exhibits long-range ordered ferromagnetism and Curie temperature above the room temperature. Especially, Co-doped ZnO with V{sub Zn} shows a half-metallic behavior, resulting in 100% conduction hole polarizability, which is highly beneficial for dilute magnetic semiconductors (DMSs) as a hole injection source. The ferromagnetism of Zn{sub 14}CoO{sub 16} is caused by the double exchange effects among the electrons of the O–2p, Co–3d, and Zn–3d orbits mediated by the hole carriers after complexes were formed by the Co doping and Zn vacancy. Similarly, the origin of ferromagnetism in Zn{sub 15}CoO{sub 15} is derived from the double exchange effects among the electrons of O–2p, Co–3d, and Zn–4s states mediated by the electron carriers after complexes were formed by the Co doping and O vacancy. In addition, the result shows that Co-doped ZnO with interstitial H (H{sub i}) or Zn (Zn{sub i}) is unfavorable for ferromagnetism and should be avoided experimentally.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Research on photoelectric properties of n-GaN (0001) surface with point defects via first-principles

In order to reveal the influence of n-type doping and point defects on the electronic and optical properties of GaN (0001) surface, the pristine and defective n-GaN (0001) surface models are established. The formation energy, work function, atomic structure, electronic and optical properties of these surfaces are discussed by first-principles calculations. The results show that the defects have the strong tendency to be close to the surface position, and the N interstitial defect (N{sub i}) and the Ga vacancy (V{sub Ga}) are easily formed. The work function of the surface with V{sub Ga} drops the greatest, and the conductivity of n-type increases. In addition, the absorption coefficient of the surface with various defects is smaller than that of the pristine n-type surface. The appropriate amount of Ga vacancies can increase the probability of electron emission, but it is not conducive to the absorption of photons.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Thermal Annealing Effect on Structure and Properties of Tungsten Surface Irradiated with High Fluence and Low Energy Alpha-Particles

The paper presents research into the surface morphology, helium cluster formation and mechanical properties of high-purity tungsten after the high fluence and low-energy helium ion implantation and subsequent annealing. Investigations are based on scanning electron and atomic force microscopy observations and thermal desorption measurements. Because of the local stresses appearing within the energy loss straggling of helium ions, atoms migrate at distances significantly increasing the ion projective range, and create mobile coalescence of helium atoms and immobile helium-vacancy clusters. The latter form helium bubbles in the energy loss straggling which cause the surface blistering. Local stresses induced by helium coalescence and helium-vacancy clusters beyond the energy loss straggling result in the material strengthening or hardness increase. Subsequent 600°С annealing provides the size growth of blisters on the metal surface irradiated with helium ions and high helium desorption due to the migration of mobile coalescence of helium atoms. With the increasing annealing temperature from 600 to 1000°С, the layer corresponding to the projective range of helium ions fully fractures due to the interstitial helium atoms releasing from immobile helium-vacancy clusters. After 1000°С annealing, the tungsten hardness returns to its initial value.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

A Novel Shim-Assisted Resistance Spot Welding Process to Improve Weldability of Medium-Mn Transformation-Induced Plasticity Steel

Medium-Mn transformation-induced plasticity steels have great potential to significantly reduce vehicle weight and improve fuel economy due to their outstanding combination of high strength and excellent ductility. One bottleneck to the application is their poor weldability resulting from their high Mn contents. In this paper, three resistance spot welding set-ups, including no shim, an interstitial-free steel shim at the faying interface (shim-in) and shims against the electrodes (shim-out), were incorporated to investigate the weldability of Fe-7Mn-0.14C medium-Mn steel. Tensile-shear, cross-tension, and microhardness tests were used to evaluate the mechanical properties of the welds. Experimental results demonstrated that the failure mode of the welds transitioned from the interfacial fracture in the case of no shim to the desired nugget pull-out fracture in the shim-out set-up, resulting in dramatical improvements in both peak loads and their corresponding extensions during the tensile-shear and cross-tension tests. In contrast, the shim-in set-up made no improvement. What can contribute to such improvement was then discussed on the basis of observed morphologies and microstructures of welds.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Vacuum Pressureless Sintering of Ti-6Al-4V Alloy with Full Densification and Forged-Like Mechanical Properties

Ti-6Al-4V ingots with a nearly 100% density, fine and homogeneous basket-weave microstructure, and better comprehensive mechanical properties (UTS = 935 MPa, Y.S. = 865 MPa, El. = 15.8%), have been manufactured by vacuum pressureless sintering of blended elemental powders. Coarse TiH{sub 2} powder, Al powder (2, 20 μm), V powder, and Al-V master alloy powder were used as raw materials to produce different powder mixtures (D{sub 50} = 10 μm). Then, the compacts made by cold isostatic pressing were consolidated by different sintering curves. A detailed investigation of different as-sintered samples revealed that a higher density can be obtained by generating transient molten Al in the sintering process. Coarse Al powder and a rapid heating rate under the melting point of Al contribute to molten Al formation. The presence of temporary liquid phase changes the sintering mechanism, accelerating the sintering neck formation, improving sinterability of the powder mixtures. Density of 99.5% was achieved at 1150 °C, which is markedly lower than the sintering temperatures reported for conventional blended elemental powder metallurgy routes. In addition, low interstitial content, especially for oxygen (0.17 wt.%), is obtained by strict process control.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Effect of Strengthening Mechanism on Strain-Rate Related Tensile Properties of Low-Carbon Sheet Steels for Automotive Application

In order to ensure crash resistance of the steels used in automotive components, the ensile deformation behavior needs to be studied and predicted not only under quasi-static condition, but also under dynamic loading rates. In the present study, tensile tests have been performed on four different automobile grade sheet steels, namely interstitial free steel, dual-phase 600 and 800, and a carbon manganese steel over the strain rate regime of 0.001-800/s. Apart from the variation in strength (which always increased with strain rate), the effect of strengthening mechanism on strain rate sensitivity and strain hardening behavior has been evaluated. Strain rate sensitivity was found to increase at high-strain rate regime for all the steels. Contribution of solid solution hardening on strain rate sensitivity at lower plastic strains was found to be higher compared to dislocation strengthening and second-phase hardening. However, precipitation hardening coupled with solid solution hardening produced the highest strain rate sensitivity, in C-Mn-440 steel at high strain rates. Different strain-rate-sensitive models which take into account the change in yield stress and strain hardening behavior with strain rate for ductile materials were used to predict the flow behavior of these sheet steels at strain rates up to 800/s.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Doping Effects on the Ductility of a Lightweight Refractory High-Entropy Alloy: Grain Boundary and Bulk Lattice Aspects

Doping elements in small amounts often segregate to grain boundaries (GBs) in alloys and can significantly impact mechanical properties and performance. Refractory high-entropy alloys (RHEAs) are known for their poor ductility, especially at low temperatures. Promoting GB cohesion through segregation can be an effective approach to mitigate embrittlement. Here, in this study, first-principles density functional theory (DFT) calculations were performed to examine the effects of important interstitial dopants (O, B, C, and N) and substitutional dopants (Cr, Y, La, and Ce) on the Σ5(310) [001] tilt GB of a lightweight RHEA Nb 32.5 Ti 27.5 Mo 22.5 Ta 12.5 Hf 2.5 Zr 2.5 . The DFT calculations reveal that certain dopants, such as B, C, Cr, N, and Y, exhibit favorable GB strengthening effects by improving bonding interactions with the bulk alloy. The impact of doping on the ductility parameter of the bulk lattice, defined as the ratio of surface energy to unstable stacking fault energy for the {110} <111> slip system, was also studied; and the results show that doping reduces the intrinsic ductility of the alloy, decreasing the D-parameter from 2.90 to 2.55, depending on the specific dopant. The present findings provide a foundational understanding at atomic level of the effect of representative dopants on mechanical properties of RHEAs and can be used to guide future alloy design for improved mechanical properties.

deformation charge density↗
DOE OSTI2022

Hydrogen induced dislocation core reconstruction in bcc tungsten

Dislocation, playing a crucial role in the plastic deformation of metals, can be significantly affected by introducing solute elements. Hydrogen (H) embrittlement is one such example, while the underlying mechanism for H affected dislocation structural stability and mobility remains unclear and the role of H has been controversial. Here, using first-principles calculations, we demonstrate that the effect of H on screw dislocation in bcc tungsten (W) is H concentration-dependent, signified by a H-induced transition of SD core structure. At low concentrations of H segregation, dislocation maintains the intrinsic easy-core structure, and H atoms are attached to the “periphery” of dislocation to enhance dislocation motion. In contrast, at high H concentrations, dislocation transforms into a hard-core, metal hydride-like structure, as H atoms become the “body” of dislocation to significantly reduce the dislocation mobility in W. Further, such local easy-to-hard transition can also be induced by the other solutes, including helium, carbon, nitrogen and oxygen. Our work sheds new light on the H-dislocation interactions in bcc W, having broad implications in the interstitial solute-related phenomena.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Crucial role of Reg I from acinar-like cell cluster touching with islets (ATLANTIS) on mitogenesis of beta cells in EMC virus-induced diabetic mice

Recently, we reported the presence of distinct cell clusters named acinar-like cell clusters touching Langerhans islets with thin interstitial surrounding (ATLANTIS) in human pancreas. A morphological study in humans demonstrated that ATLANTIS and islet cell clusters are found together in the microenvironment enclosed by a common basement membrane, and ATLANTIS releases vesicles containing Regenerating gene protein (REG Iα) to islet cell clusters. We examined 1) the presence or absence of ATLANTIS in homozygous Reg I (mouse homologue of human REG Iα) deficient (Reg I{sup −/-}) and wild-type mice, and 2) the possible role of ATLANTIS in the regeneration of beta cell clusters after encephalomyocarditis (EMC) virus (D-variant) infection in Reg I{sup −/-} and wild-type mice. ATLANTIS was found in both wild-type and Reg I{sup −/-} mice. In both groups, mean blood glucose increased transiently to greater than 14.0 mmol/L at 5 days after EMC virus infection and recovered to baseline at 12 days. At 12 days after EMC virus infection, lower BrdU labeling indices were observed in islet beta cells of Reg I{sup −/-} mice compared to wild-type mice. Beta cell volume 12 days after EMC virus infection in Reg I{sup −/-} mice did not differ from that of wild-type mice. These results suggest that Reg I, which is released from ATLANTIS to islet beta cell clusters, has a crucial role in beta cell regeneration in EMC virus-induced diabetes. The presence of mechanism(s) other than that mediated by Reg I in beta cell restoration after destruction by EMC virus was also suggested.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Improved thermoelectric performance of α- and β- Cu 2 Se through suppression of hole density using extrinsic copper vacancies

Modulating Cu + ion disorder in Cu 2 Se can enable control over the polymorphism and the carrier density leading to enhanced thermoelectric properties for both α- and β-Cu 2 Se. Here we report that the incorporation of Cr 3+ into the Cu 2 Se crystal lattice facilitates the stabilization of α-Cu 2 Se at 300 K leading to a large (~140%) reduction in the carrier density both below and above the phase transition. This is attributed to the reduction in the density of intrinsic copper interstitials (Cu$^{•}_{i}$) within the Cu (2-δ-λ) (Cr$^{··}_{Cu}$)λ(V$^{'}_{Cu}$)δ(Cu$^{π}_{i}$) δ-2λ (h • ) δ-2λ Se crystal lattice. Such optimization of the carrier density led to a large (63%) increase in the thermopower and a drastic (46%) reduction in the total thermal conductivity for both α- and β-Cu 2 Se matrices. Consequently, a significant enhancement of the thermoelectric performance is observed in the entire temperature range from 300 K to 773 K. This results in high average ZT values for both α-Cu 2 Se (ZT ave = 0.60) and β-Cu 2 Se (ZT ave = 0.97), which paves the way for both near room temperature and high temperatures applications. Furthermore, this work provides a new approach to optimize the thermoelectric performance of Cu 2 Se-based materials by leveraging the interaction between mobile intrinsic Cu$^{·}_{i}$ and extrinsic V$^{'}_{Cu}$ to suppress the hole density.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗