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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 1,477 records · Page 82
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Structural evolution of low-temperature liquid GaIn eutectic alloy

Structural changes of liquid Galn eutectic alloy upon cooling from about 373 K to 242 K are studied by using in situ synchrotron radiation X-ray diffraction (XRD) combined with the ab initio molecular dynamics simulations (AIMD). The experimental and theoretical results show that no abnormal structural change is observed in the supercooled liquid region prior to crystallization. The XRD data exhibit that the liquid can crystallize into a mixture of orthorhombic Ga-I and body-centered tetragonal (bct)-In phases. Also, the AIMD calculations simulate the solidification process, forming a bct-like structure locally similar to bct-Ga-III and bct-In phases. The aggregation of In atoms forms In-rich zones, acting as the processor of crystallization. Our results provide an in-depth understanding of liquid Galn alloys and will trigger more interests to other metallic liquids. (C) 2019 Elsevier B.V. All rights reserved.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Niobium hydride formation in superconducting qubit thin films

The formation of nonsuperconducting hydrides in 160–170-nm-thick films of niobium is examined. We identify six elastically distinct orientation relationships ɛ−Nb 4 ⁢H 3 takes within the matrix, solid-solution 𝛼−NbH 𝑥 phase. We employ a phase field model to assess the impact of elastic energy induced by the strain of phase transformation on the morphology and transformation dynamics of ɛ precipitates within a thin film. We consider the dimensions of the thin film, crystallographic growth direction, and diffusion rates to predict the timescale of hydride evolution. Leveraging the finite element method, we predict two-dimensional and three-dimensional equilibrium shapes of ɛ-hydrides within a bulk sample and in a thin film that has a traction-free surface. Our results suggest that niobium hydrides migrate to the free surface of the film. Precipitates which reach the free surface coarsen, while precipitates within the film dissolve. Precipitates in both two dimensions and three dimensions experience a repulsive interaction force at the free surface, that is attractive in the bulk, shown in experiment and theory of previous studies.

36 - MATERIALS SCIENCE↗
DOE OSTI2018

Report on Aging and Irradiation Theoretical Model Development for Alloy 690 in Grizzly

This report describes the current efforts to implement a model to predict the engineering scale behavior of irradiated and aged Ni 2 Cr model alloy and Alloy 690 into the Grizzly software. Grizzly is a multiphysics simulation code under development at Idaho National Laboratory to simulate aging mechanisms and their effects on the integrity of critical LWR components. Engineering scale behavior of materials are strongly impacted by the underlying microstructure: the distribution and interaction of dislocations and defects within the individual grains dictates how the material will respond to loading. The evolution of these dislocations and defects determines how the engineering scale material will perform under different loading and environmental conditions. Mesoscale models can function as a bridge to connect microstructure evolution models to engineering models of the ductile-brittle transition temperature (DBTT) curve and fracture. The toughness of a material, which governs the engineering scale fracture behavior, is a function of both elastic deformation and plastic deformation. While the yield stress measurements capture the elastic contribution to a material’s toughness, information about the dislocation movement is required to understand the plastic component of toughness. Crystal plasticity models predict dislocation density evolution and thereby connect microstructure evolution to engineering scale behavior predictions. These models calculate the plastic strain within a metal as a function of dislocations and other crystal defects, including precipitates and interstitial loops, among others, by tracking dislocation movement and the interaction of these dislocations with the crystal defects. Within NiCr alloys, long-range ordered (LRO) precipitates form under aging conditions. These precipitates act as barriers to dislocation motion and are either sheared by dislocations or pin dislocations. Additional defects, such as stacking fault tetrahedra (SFTs) from irradiation damage, also impede dislocation motion in these alloys. A crystal plasticity mode for Ni 2 Cr model alloy and Alloy 690 is being currently implemented in the Grizzly code at INL. This report includes a description of the theoretical models incorporated into the Grizzly crystal plasticity code. These theoretical models include mechanisms for dislocation glade and twinning as well as dislocation-defect interaction relationship for both LRO precipitates and SFTs. We have selected these dislocation models based on the deformation mechanisms observed in experimental micropillar compression tests conducted on the Ni 2 Cr model alloy. The models are then extended to Alloy 690 with ongoing parameter fitting.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Pulsed laser deposition and structural evolution of BaF 2 nanolayers in Eu-doped BaF 2 /Al 2 O 3 layered optical nanocomposite thin films

Here, we have developed a pulsed laser deposition (PLD) geometry for the growth of uniform BaF 2 nanoscale thin films, through control of the deposition conditions. Our goal is to use the BaF 2 layers with controllable structure as component layers in layered optical nanocomposites. The structure of the BaF 2 nanolayer evolves as a function of the layer thickness: BaF 2 grows via a layer-by-layer growth mode on Al 2 O 3 ; the layers are amorphous for a thickness < 3 nm, and then become nanocrystalline as the layer thickness increases. The BaF 2 nanocrystals have an FCC crystal structure with a weak < 111 > texture that becomes stronger for thicker films. We then demonstrate that our BaF2 films can be introduced into layered Al 2 O 3 /BaF 2 /EuO x nanocomposite films, which allows for control of the relative position of the Eu ions and the BaF 2 layer. Cross-section samples of the multilayered films show interfacial intermixing between the layers, which is related to implantation during the PLD process. This intermixing enables the incorporation of Eu ions into BaF 2 layers and form a thin Eu-doped BaF 2 nanolayer at the interface. The layered nanocomposite films show photoluminescence (PL) emission from Eu 3+ ions, and the PL intensity changes can be correlated with the crystallinity and crystal size changes in the BaF 2 layer. Our results provide guidance for achieving thin film nanocomposite materials with controllable structure and photoluminescence behavior for light emitting diodes, photovoltaics and other optical applications.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Helium release during shale deformation: Experimental validation

This paper describes initial experimental results of helium tracer release monitoring during deformation of shale. Naturally occurring radiogenic 4 He is present in high concentration in most shales. During rock deformation, accumulated helium could be released as fractures are created and new transport pathways are created. We present the results of an experimental study in which confined reservoir shale samples, cored parallel and perpendicular to bedding, which were initially saturated with helium to simulate reservoir conditions, are subjected to triaxial compressive deformation. During the deformation experiment, differential stress, axial, and radial strains are systematically tracked. Release of helium is dynamically measured using a helium mass spectrometer leak detector. Helium released during deformation is observable at the laboratory scale and the release is tightly coupled to the shale deformation. These first measurements of dynamic helium release from rocks undergoing deformation show that helium provides information on the evolution of microstructure as a function of changes in stress and strain.

58 GEOSCIENCES↗
DOE OSTI2021

A duality-based coupling of Cosserat crystal plasticity and phase field theories for modeling grain refinement

High-rate deformation processes of metals entail intense grain refinement and special attention needs to be paid to capture the evolution of microstructure. In this article, a new formulation for coupling Cosserat crystal plasticity and phase field is developed. A common approach is to penalize kinematic incompatibility between lattice orientation and displacement-based elastic rotation. However, this can lead to significant solution sensitivity to the penalty parameter, resulting in low accuracy and convergence rates. To address these issues, a duality-based formulation is developed which directly imposes the rotational kinematic compatibility. A weak inf-sup-based skew-symmetric stress projection is introduced to suppress instabilities present in the dual formulation. An additional least squares stabilization is introduced to suppress the spurious lattice rotation with a suitable parameter range derived analytically and validated numerically. The required high-order continuity is attained by the reproducing kernel approximation. It is observed that equal order displacement-rotation-phase field approximations are stable, which allows efficient employment of the same set of shape functions for all independent variables. The proposed formulation is shown to yield superior accuracy and convergence with marginal parameter sensitivity compared to the penalty-based approach and successfully captures the dominant rotational recrystallization mechanism including block dislocation structures and grain boundary migration.

42 ENGINEERING↗
DOE OSTI2022

Toward Addressing the Challenge to Predict the Heat Capacities of RDX and HMX Energetic Materials

Availability of heat capacity as function of pressure and temperature is an essential prerequisite for development of a computational multiscale strategy capable to address the evolution of microstructure and energy release in advanced high energy density materials. In the case of 1,3,5-trinitro-1,3,5-triazinane (RDX) and 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX) systems as two of the most studied energetic materials, there are substantial gaps in experimental data, with available heat capacities values distributed only in a region close to standard ambient conditions. In this study we demonstrate how these major experimental limitations can be addressed in the case of the RDX and HMX systems based on the combined use of classical and quantum mechanical calculations. We show that by considering ideal gas properties evaluated using quantum mechanical methods, and residual properties obtained from molecular simulations using fully flexible atomistic force field models, excellent agreement can be obtained for the predicted heat capacities to the most recent experimental values. An important advantage of the current computational methodology is that it allows evaluation of both constant-volume and constant-pressure heat capacities for a broad interval of temperatures and pressures, which encompasses solid and liquid phases conditions. In the case of the solid α and γ phases of RDX and the β phase of HMX, the predicted results follow closely both the available experimental data at standard ambient conditions and the results obtained using density functional theory calculations at high pressures, a regime where experimental data are not available. A perspective to expand the current methodology is also discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Scaling laws and stability of nano-sized defect clusters in niobium via atomistic simulations and statistical analysis

The predictions of scaling laws for the structure and properties of defect clusters are generally limited to small defect clusters in their ground-state configurations. We investigated the size and geometrical configuration dependence of nano-sized defect clusters in niobium (Nb) using molecular dynamics. We studied the structure and stability of large clusters of size up to fifty defects for vacancies and one hundred defects for interstitials, as well as the role of helium and metastable configurations on the stability of these clusters. We compared three different interatomic potentials in order to determine the relative stability of these clusters as a function of their size and geometrical configurations. Additionally, we conducted a statistical analysis to predict the formation and binding energies of interstitial clusters as a function of both their size and configuration. We find that the size dependence of vacancy and interstitial clusters can be approximated by functional forms that account for bulk and surface effects as well as some considerations of elastic interactions. We also find that helium and metastable configurations can make vacancy and interstitial clusters thermally stable depending on the configuration. Our parameterized functional forms for the formation and binding energies are valid for a very broad range of defect sizes and configurations making it possible to be used directly in a coarse-grained modeling strategy such as Monte Carlo, cluster dynamics or dislocation dynamics which look at defect accumulation and evolution in microstructures.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Efficient Separation and Extraction of Vanadium and Chromium in High Chromium Vanadium Slag by Selective Two-Stage Roasting–Leaching

Vanadium and chromium are important rare metals, leading to a focus on high chromium vanadium slag (HCVS) as a potential raw material to extract vanadium and chromium in China. In this work, a novel method based on selective two-stage roasting–leaching was proposed to separate and extract vanadium and chromium efficiently in HCVS. XRD, FT-IR, and SEM were utilized to analyze the phase evolutions and microstructure during the whole process. Calcification roasting, which can calcify vanadium selectively using thermodynamics, was carried out in the first roasting stage to transfer vanadium into acid-soluble vanadate and leave chromium in the leaching residue as (Fe{sub 0.6}Cr{sub 0.4}){sub 2}O{sub 3} after H{sub 2}SO{sub 4} leaching. When HCVS and CaO were mixed in the molar ratio CaO/V{sub 2}O{sub 3} (n(CaO)/n(V{sub 2}O{sub 3})) of 0.5 to 1.25, around 90 pct vanadium and less than 1 pct chromium were extracted in the first leaching liquid, thus achieving the separation of vanadium and chromium. In the second roasting stage, sodium salt, which combines with chromium easily, was added to the first leaching residue to extract chromium and 95.16 pct chromium was extracted under the optimal conditions. The total vanadium and chromium leaching rates were above 95 pct, achieving the efficient separation and extraction of vanadium and chromium. The established method provides a new technique to separate vanadium and chromium during roasting rather than in the liquid form, which is useful for the comprehensive application of HCVS.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Influence of Temperature on the Texture Distribution in Two-Phase Region Hot Deformation of Grain-Oriented Silicon Steel

Hot deformation simulation test of 3% Si grain-oriented silicon (CGO) steel was carried out at different temperatures, and evolution of microstructures and recrystallized textures in two-phase region was analyzed by electron backscatter diffraction and optical microscopy. The “δ → γ” and “γ → α” phase transformation points of the two-phase region measured by differential scanning calorimetry method are 1272 and 819 °C, respectively, which are within the ranges of 1300-1350 and 800-850 °C, measured by water quenching. The hot deformation temperature has a large effect on the microstructure and texture in the steel. A higher hot deformation temperature leads to higher degree of recrystallization and larger average grain size, more γ-fiber textures and cube {100} <001> texture, but the rotated cube {100} <011> texture is stable. The recrystallized microstructure was also affected by the phase compositions. While the cube {100} <001> texture results in typical austenite recrystallization texture, {111} textures lead to typical ferrite rolling textures.

36 MATERIALS SCIENCE↗
DOE OSTI2017

The Evolution of the Weld Metal Microstructures in Dissimilar Titanium Welds Based on Al and Mo Equivalents

CO{sub 2} laser welding of Ti-15V-3Cr-3Al-3Sn to Ti-4.5Al-3V-2Fe-2Mo was conducted in the study. The notched fracture and microstructures of the weld metal (WM) with various post-weld aging treatments were studied. In the as-welded sample, the WM comprised only β phase, which was relatively soft and ductile. Moreover, the phase constituent of the as-welded WM was related to the Al and Mo equivalents and further compared with other welds. The microstructural morphologies and microhardness of the WMs of dissimilar welds exhibited significant changes after post-weld aging at distinct temperatures. Increasing the Al equivalent ([Al]{sub EQ}) of the WM caused an increased response to age-hardening during post-weld aging treatments. When the aging temperature was increased from 426 to 593 °C, the α precipitates in the WM grew in size, causing a decrease in hardness, but an improvement in toughness.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Heavy Deformation of Patented Near-Eutectoid Steel

Evolution of microstructure in the patented near-eutectoid steel, forged under varying situations, is critically examined in the present investigation. Steel with 0.74 wt.% carbon is isothermally annealed at 500 °C to obtain fine pearlite microstructure. Steel samples, so patented, are subjected to mechanical deformation by forging at various temperatures with different amount of thickness reduction. Microstructural analyses have revealed that mechanical deformation by forging at lower temperatures brings about partial dissolution of cementite, which is followed by the formation of ε-carbide in the microstructures. In contrast, cementite is precipitated within ferrite matrix upon warm or hot forging at higher temperatures. It is further observed that increasing deformation percent during low-temperature forging reduces interlamellar spacing of pearlite, whereas an opposite trend is noticed in case of deformation at higher temperature; moreover, deformation induced the change in interlamellar spacing and formation of fine carbide phases in microstructures has caused appreciable enhancement in hardness of the steel.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Recrystallization Behavior and Super-Elasticity of a Metastable β-Type Ti-21Nb-7Mo-4Sn Alloy During Cold Rolling and Annealing

Based on the d-electron alloy design theory, a new metastable β-type titanium alloy for biomedical applications, Ti-21Nb-7Mo-4Sn (wt.%) was designed in this article. This theory predicted this alloy was a metastable single β-type titanium alloy with low elastic modulus at room temperature, and the β-phase transition (β to α″) would be easy to occur during the cold rolling. The evolution of microstructure and mechanical properties of this alloy during cold rolling plus annealing were investigated by means of x-ray diffraction, optical microscope, transmission electron microscope and mechanical properties test. The results indicate that only β phase can be identified in this alloy before cold rolling, while a large amount of lath martensite (α″ phase) appears after cold rolling due to stress-induced martensitic transformation, which is in accordance with the prediction of the d-electron alloy design theory. The recrystallization nucleation occurs preferentially in the martensite lath region during the subsequent annealing process, and this region forms a large number of nano-crystals and microcrystals, showing that cold rolling plus annealing can become a new process for refining grains. Compared with casting and cold rolling samples, the annealing materials at 923 K for 10 min have excellent comprehensive mechanical properties with lower elastic modulus (58 GPa) and higher elastic recovery rate (35.39%).

36 MATERIALS SCIENCE↗
DOE OSTI2019

Workability Characteristics and Deformation Mechanisms of Die-Cast AM60 and AZ91 Magnesium Alloys: Correlation with Processing Maps

Thermo-mechanical deformation behavior of the die-cast AM60 and AZ91 alloys was assessed by performing uniaxial compression tests on Gleeble 3800 simulator under different temperatures and strain rate conditions. Low-temperature deformation behavior of both alloys was accessed at 25, 100, and 150 °C, at the strain rates of 0.1 and 1 s{sup −1}. Processing maps at a true strain of 0.5 were generated to study the intrinsic hot workability of AM60 and AZ91 alloys. Optimum processing windows were identified, and the evolution of microstructures and textures was correlated with the imposed deformation conditions. The processing map for the AM60 alloy exhibited three dynamic recrystallization (DRX) domains in the ranges: (1) 320-400 °C and 0.2-1.5 s{sup −1}, (1A) 300-325 °C and 0.1-0.2 s{sup −1}, and (2) 360-400 °C and 3-5 s{sup −1}. In Domain 1, DRX occurred predominantly by pyramidal slip and recovery mechanisms by cross-slip as confirmed by the randomized textures. Deformation in Domain 1A is by the combination of basal and prismatic slip. In Domain 2, dynamic recovery was a softening mechanism controlled by the climb. The processing map for AZ91 alloy exhibited two DRX domains in the ranges: (1) 260-310 °C and 0.1-0.5 s{sup −1} and (2) 325-350 °C and 0.8-3 s{sup −1}. The rate-controlling mechanism was climb by lattice self-diffusion in Domain 1 and by grain boundary self-diffusion in Domain 2. Both alloys exhibited flow instability at 200 and 250 °C, and therefore, they were unsuitable for processing at these temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Correlation Between Structure and Properties of Low-Carbon Cu-Ni-Mo-Ti-Nb Ultrahigh-Strength Steel

Low-carbon Cu-Ni-Mo-Ti-Nb steel having more than 1700 MPa tensile strength and good low-temperature impact toughness was successfully designed and processed for automobile, defence and structural applications. The steel was thermomechanical controlled processed at a different finish rolling temperatures (750-850 °C) and cooled at two different conditions: air cooling and water quenching. Evolutions of microstructure and precipitates were thoroughly characterised to understand the effect of different factors, such as steel composition, finish rolling temperature and cooling rate on the mechanical properties. The results indicate that the steel processed at 750 °C finish rolling temperature (FRT) followed by water quenching has exhibited superior tensile properties with a yield strength of 1034-1449 MPa, the tensile strength of 1598-1726 MPa and total elongation of 10-13%. Such an ultrahigh-strength level is primarily attributed to the combined effect of lower bainite dominated microstructure along with precipitation hardening. The satisfactory low-temperature toughness is promoted by low finish rolling temperature and higher amount of misorientation offered by the boundaries within the lower bainite.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Understanding the Mechanism of Dynamic Recrystallization During High-Temperature Deformation in Nb-1Zr-0.1C Alloy

In the present investigation, a systematic study of the evolution of microstructure and crystallographic texture during hot deformation of Nb-1Zr-0.1C was carried out in the temperature range 1773-1973 K (1500-1700 °C) at different strain rates of 0.001, 0.01 and 0.1 s{sup −1}. The aim was to examine the mechanisms of dynamic recovery and recrystallization in a high-temperature range. A detailed microstructural analysis of the deformed samples was performed using the electron backscatter diffraction technique to study the occurrence and nature of various dynamic restoration processes; the different regimes of dynamic recovery and recrystallization were identified. The orientations of the dynamically recrystallized grains were found to be (001) .

36 MATERIALS SCIENCE↗
DOE OSTI2024

Effects of Post-sintering Annealing on (NdLa)-(FeCo)-B Magnets

A common limitation of La substitutions into (Nd, La) 2 Fe 14 B magnets is the reduction of the anisotropy field (H a ), which decreases magnet coercivity (H cj ). In this study, adding a small amount of Pr-Cu to a La-containing neo magnet may modify the grain boundary (GB), which can help recover a fraction of the degraded H cj . An optimal GB modification requires a carefully designed post-sinter heat treatment, which is the focus of this work on characterizing the effects of multi-step post-sintering annealing on the evolutions of microstructure and magnetic properties. We find that Nd and Cu concentrations at GBs and triple junctions (TJs) increase when the annealing temperatures are lowered. Annealing temperatures of 580°C and 480°C (near rare-earth-rich eutectic temperatures) enabled the development of a thick and continuous GB phase, which helps to magnetically decouple the grains, and, thus, enhance H cj . For the alloy with 25% Nd replaced by La, and with the addition of 7.5 wt.% of Pr 68 Cu 32 as GB modifier, the optimized multi-step post-sinter annealing improved the H cj from 4.8 kOe to 9 kOe.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Dynamic Uniaxial Compression of HSLA-65 Steel at Elevated Temperatures

Here, the dynamic response of a high-strength, low alloy Grade 65 (HSLA-65) steel, used by the United States Navy for ship hull construction, is investigated under dynamic uniaxial compression at temperatures ranging from room temperature to 1000 °C using a novel elevated temperature split-Hopkinson pressure bar. These experiments are designed to probe the dynamic response of HSLA-65 steel in its single α-ferrite phase, mixed α + γ-austenite phase, and the single γ-austenite phase, as a function of temperature. The investigation is conducted at two different average strain rates—1450 and 2100/s. The experimental results indicate that at test temperatures in the range from room temperature to lower than 600 °C, i.e. prior to the development of the mixed α + γ phase, a net softening in flow strength is observed at all levels of plastic strain with increase in test temperatures. As the test temperatures are increased, the rate of this strain softening with temperature is observed to decrease, and at 600 °C the trend reverses itself resulting in an increase in flow stress at all strains tested. This increase in flow stress is understood be due to dynamic strain aging, where solute atoms play a distinctive role in hindering dislocation motion. At 800 °C, a (sharp) drop in the flow stress, equivalent to one-half of its value at room temperature, is observed. As the test temperature are increased to 900 and 1000 °C, further drop in flow stress are observed at all plastic strain levels. In addition, strain hardening in flow stress is observed at all test temperatures up to 600 °C; beyond 800 °C the rate of strain hardening isobserved to decrease, with strain softening becoming dominant at temperatures of 900 °C and higher. Moreover, comparing the high strain rate stress versus strain data gathered on HSLA 65 in the current investigation with those available in the literature at quasi-static strain rates, strain-rate hardening can be inferred. The flow stress increases from 700 MPa at 8 × 10 -4 /s to 950 MPa at 1450/s and then to 1000 MPa at 2100/s at a strain of 0.1. Finally, optical microscopy is used to understand evolution of microstructure in the posttest samples at the various test temperatures employed in the present study.

36 MATERIALS SCIENCE↗