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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS1996

Defect Structure of Beta NiAl Using the BFS Method for Alloys

The semiempirical BFS method for alloys is generalized by replacing experimental input with first-principles results thus allowing for the study of complex systems. In order to examine trends and behavior of a system in the vicinity of a given point of the phase diagram a search procedure based on a sampling of selected configurations is employed. This new approach is applied to the study of the beta phase of the Ni-Al system, which exists over a range of composition from 45-60 at.% Ni. This methodology results in a straightforward and economical way of reproducing and understanding the basic features of this system. At the stoichiometric composition, NiAl should exist in a perfectly ordered B2 structure. Ni-rich alloys are characterized by antisite point defects (with Ni atoms in the Al sites) with a decrease in lattice parameters. On the Al-rich side of stoichiometry there is a steep decrease in lattice parameter and density with increasing Al content. The presence of vacancies in Ni sites would explain such behavior. Recent X-ray diffraction experiments suggest a richer structure: the evidence, while strongly favoring the presence of vacancies in Ni sites, also suggests the possibility of some vacancies in Al sites in a 3:1 ratio. Moreover, local ordering of vacant sites may be preferred over a random distribution of individual point defects.

Bozzolo, Guillermo↗
NASA NTRS2008

Geometric Modeling of Inclusions as Ellipsoids

Nonmetallic inclusions in gas turbine disk alloys can have a significant detrimental impact on fatigue life. Because large inclusions that lead to anomalously low lives occur infrequently, probabilistic approaches can be utilized to avoid the excessively conservative assumption of lifing to a large inclusion in a high stress location. A prerequisite to modeling the impact of inclusions on the fatigue life distribution is a characterization of the inclusion occurrence rate and size distribution. To help facilitate this process, a geometric simulation of the inclusions was devised. To make the simulation problem tractable, the irregularly sized and shaped inclusions were modeled as arbitrarily oriented, three independent dimensioned, ellipsoids. Random orientation of the ellipsoid is accomplished through a series of three orthogonal rotations of axes. In this report, a set of mathematical models for the following parameters are described: the intercepted area of a randomly sectioned ellipsoid, the dimensions and orientation of the intercepted ellipse, the area of a randomly oriented sectioned ellipse, the depth and width of a randomly oriented sectioned ellipse, and the projected area of a randomly oriented ellipsoid. These parameters are necessary to determine an inclusion s potential to develop a propagating fatigue crack. Without these mathematical models, computationally expensive search algorithms would be required to compute these parameters.

Bonacuse, Peter J.↗
DOE OSTI2020

Critical evaluation and thermodynamic modeling of the Pd–Sn system

The single crystalline material PdSn 4 , a homologue of the Dirac nodal arc semimetal PtSn 4 , is a promising candidate to search for new topological states with fascinating quantum physical properties. In the present work, the thermochemistry and phase diagram information of the Pd–Sn system published in the literature was collected and critically reviewed, two thermodynamic reassessments of the Pd–Sn system were carried out in the frame of the CALPHAD approach to optimize the Gibbs free energy of each phase presented in the system. The liquid phase was described using respectively the Bragg-Williams random mixing model and the associate solution model. All the reliable thermodynamic property and phase equilibria data can be generally described using the presently obtained thermodynamic descriptions of the Pd–Sn system. Issues related to the further improvement of the thermodynamic descriptions of the Pd–Sn system are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Tailoring Local Chemical Ordering via Elemental Tuning in High-Entropy Alloys

Due to the large multi-elemental space desired for property screening and optimization, high-entropy alloys (HEAs) hold greater potential over conventional alloys for a range of applications, such as structural materials, energy conversion, and catalysis. However, the relationship between the HEA composition and its local structural/elemental configuration is not well understood, particularly in noble-metal-based HEA nanomaterials, hindering the design and development of nano-HEAs in energy conversion and catalysis applications. In this work, we determined precise atomic-level structural and elemental arrangements in model HEAs composed of RhPtPdFeCo and RuPtPdFeCo to unveil their local characteristics. Notably, by changing just one constituent element in the HEA (Rh to Ru), we found dramatic changes in the elemental arrangement from complete random mixing to a local single elemental ordering feature. Additionally, we demonstrate that the local ordering in RuPtPdFeCo can be further controlled by varying the Ru concentration, allowing us to toggle between local Ru clustering and distinct heterostructures in multicomponent systems. Overall, our study presents a practical approach for manipulating local atomic structures and elemental arrangements in noble-metal-based HEA systems, which could provide in-depth knowledge to mechanistically understand the functionality of noble-metal-based HEA nanomaterials in practical applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1998

Flexible Ceramic-Metal Insulation Composite and Method of Making

A method for joining a woven flexible ceramic fabric and a thin metal sheet creating an integral metal surfaced flexible thermal protection article, which methods compress: placing multiple dots of high temperature metallic or fabric and the thin metal sheet in a random or organized pattern, with the proviso that the brazing material covers about 10% or less of the surface of one flat side of the metal sheet; heating the flexible ceramic fabric, brazing material and thin metal sheet for a predetermined period of time to integrally connect the same; and cooling the formed flexible article to ambient temperature. Preferably the flexible ceramic is selected from fibers comprising atoms of silicon, carbon, nitrogen, boron, oxygen or combinations thereof. The flexible thermal protection article produced is also part of the present invention. The thin metal sheet is comprised of titanium, aluminum, chromium, niobium or alloys or combinations thereof. The brazing material is selected from copper/silver or copper/gold or is a ceramic brazing or adhesive material.

Rasky, Daniel J.↗
NASA NTRS2019

Improved Processing Techniques for Inclusion-Free Steel for Bearing and Mechanical Component Applications

High hardness, high carbide powder metallurgy tools steels such as M62 enable the operation of ball bearings at extremely high load and stress levels. Operation under such conditions increases the potential for rolling contact fatigue failure attributed to ceramic particle inclusions. To address this challenge, industry has sought steel made from ever increasing levels of cleanliness but the results have been uneven owing to the random nature of the occurrence of material flaws. One common approach is to rely upon careful ingot inspections prior to bearing manufacture. By selecting the cleanest portion of an ingot, it is expected that bearings relatively free from material flaws will result. This approach is not always successful because detrimental flaws that exist deep within an ingot can pass inspection undetected potentially causing subsequent failure. Recent efforts to commercialize an intermetallic material, 60NiTi, for rolling element bearings demonstrates a pathway to produce bearing steel that is free from unwanted ceramic particle inclusions. In this paper, the process used to make bearing grade ceramic-free NiTi alloys is described and applied to steelmaking. At its core, the NiTi process differs from steel making in one key aspect. NiTi alloys are made from elementally pure starting materials that are melted, blended and processed in equipment absolutely free from exposure to oxygen and ceramics ensuring a ceramic particle-free product. In contrast, the predominant method to make bearing steel is to employ a successive series of purification steps to reduce contamination levels below required thresholds. This paper describes the processes developed and applied to high carbide tool steel, M62. The resulting material and microstructures are evaluated and compared to M62 prepared by conventional powder metallurgy techniques. It is hoped that the application of materials manufacturing techniques used for fracture sensitive ceramics and intermetallic materials like NiTi can provide a pathway to Ultra-Clean, Ceramic-Inclusion free steels for rolling element bearings and other failure critical applications.

Steel↗
NASA NTRS2005

Analysis of SMA Hybrid Composite Structures in MSC.Nastran and ABAQUS

A thermoelastic constitutive model for shape memory alloy (SMA) actuators and SMA hybrid composite (SMAHC) structures was recently implemented in the commercial finite element codes MSC.Nastran and ABAQUS. The model may be easily implemented in any code that has the capability for analysis of laminated composite structures with temperature dependent material properties. The model is also relatively easy to use and requires input of only fundamental engineering properties. A brief description of the model is presented, followed by discussion of implementation and usage in the commercial codes. Results are presented from static and dynamic analysis of SMAHC beams of two types; a beam clamped at each end and a cantilever beam. Nonlinear static (post-buckling) and random response analyses are demonstrated for the first specimen. Static deflection (shape) control is demonstrated for the cantilever beam. Approaches for modeling SMAHC material systems with embedded SMA in ribbon and small round wire product forms are demonstrated and compared. The results from the commercial codes are compared to those from a research code as validation of the commercial implementations; excellent correlation is achieved in all cases.

Turner, Travis L.↗
DOE OSTI2023

Multi-scale investigation of short-range order and dislocation glide in MoNbTi and TaNbTi multi-principal element alloys

Refractory multi-principal element alloys (RMPEAs) are promising materials for high-temperature structural applications. Here, we investigate the role of short-range ordering (SRO) on dislocation glide in the MoNbTi and TaNbTi RMPEAs using a multi-scale modeling approach. Monte carlo/molecular dynamics simulations with a moment tensor potential show that MoNbTi exhibits a much greater degree of SRO than TaNbTi and the local composition has a direct effect on the unstable stacking fault energies (USFEs). From mesoscale phase-field dislocation dynamics simulations, we find that increasing SRO leads to higher mean USFEs and stress required for dislocation glide. The gliding dislocations experience significant hardening due to pinning and depinning caused by random compositional fluctuations, with higher SRO decreasing the degree of USFE dispersion and hence, amount of hardening. Finally, we show how the morphology of an expanding dislocation loop is affected by the applied stress.

36 MATERIALS SCIENCE↗
NASA NTRS2004

Analysis of SMA Hybrid Composite Structures using Commercial Codes

A thermomechanical model for shape memory alloy (SMA) actuators and SMA hybrid composite (SMAHC) structures has been recently implemented in the commercial finite element codes MSC.Nastran and ABAQUS. The model may be easily implemented in any code that has the capability for analysis of laminated composite structures with temperature dependent material properties. The model is also relatively easy to use and requires input of only fundamental engineering properties. A brief description of the model is presented, followed by discussion of implementation and usage in the commercial codes. Results are presented from static and dynamic analysis of SMAHC beams of two types; a beam clamped at each end and a cantilevered beam. Nonlinear static (post-buckling) and random response analyses are demonstrated for the first specimen. Static deflection (shape) control is demonstrated for the cantilevered beam. Approaches for modeling SMAHC material systems with embedded SMA in ribbon and small round wire product forms are demonstrated and compared. The results from the commercial codes are compared to those from a research code as validation of the commercial implementations; excellent correlation is achieved in all cases.

Turner, Travis L.↗
NASA NTRS1976

Detection of tightly closed flaws by nondestructive testing (NDT) methods in steel and titanium

X-radiographic, liquid penetrant, ultrasonic, eddy current and magnetic particle testing techniques were optimized and applied to the evaluation of 4340 steel (180 KSI-UTS) and 6Al-4V titanium (STA) alloy specimens. Sixty steel specimens containing a total of 176 fatigue cracks and 60 titanium specimens containing a total of 135 fatigue cracks were evaluated. The cracks ranged in length from .043 cm (0.017 inch) to 1.02 cm (.400 inch) and in depth from .005 cm (.002 inch) to .239 cm (.094 inch) for steel specimens. Lengths ranged from .048 cm (0.019 inch) to 1.03 cm (.407 inch) and depths from 0.010 cm (.004 inch) to .261 cm (0.103 inch) for titanium specimens. Specimen thicknesses were nominally .152 cm (0.060 inch) and 0.635 cm (0.250 inch) and surface finishes were nominally 125 rms. Specimens were evaluated in the "as machined" surface condition, after etch surface and after proof loading in a randomized inspection sequence.

Rummel, W. D.↗
NASA NTRS2012

NARloy-Z-Carbon Nanotube Composites

Motivation: (1) NARloy-Z (Cu-3%Ag-0.5%Zr) is the state of the art, high thermal conductivity structural alloy used for making liquid rocket engine main combustion chamber liner. It has a Thermal conductivity approx 80% of pure copper. (2) Improving the thermal conductivity of NARloy-Z will help to improve the heat transfer efficiency of combustion chamber. (3)Will also help to reduce the propulsion system mass and increase performance. It will also increases thrust to weight ratio. (4) Improving heat transfer helps to design and build better thermal management systems for nuclear propulsion and other applications. Can Carbon nanotubes (CNT) help to improve the thermal conductivity (TC)of NARloy-Z? (1)CNT's have TC of approx 20X that of copper (2) 5vol% CNT could potentially double the TC of NARloy-Z if properly aligned (3) Improvement will be less if CNT s are randomly distributed, provided there is a good thermal bond between CNT and matrix. Prior research has shown poor results (1) No TC improvement in the copper-CNT composite reported (2)Reported values are typically lower (3) Attributed to high contact thermal resistance between CNT and Cu matrix (4)Results suggest that a bonding material between CNT and copper matrix is required to lower the contact thermal resistance It is hypothesized that Zr in NARloy-Z could act as a bonding agent to lower the contact thermal resistance between CNT and matrix.

Bhat, Biliyar N.↗
DOE OSTI2022

Minimizing thickness variation in monolithic U-10Mo fuel foil and Zr interlayer during hot rolling: A microstructure-based finite element method analysis

Low-enriched uranium alloyed with 10 wt. % molybdenum (U-10Mo) has been identified as a promising alternative to highly enriched uranium fuel for the United States’ high performance research reactors. The monolithic U-10Mo fuel plate consists of a metallic U-10Mo fuel foil with a 25 µm Zr interlayer and a relatively thick cladding of aluminum alloy 6061. The Zr interlayer is typically applied during the hot co-rolling process, and this process dictates the uniformity of the Zr interlayer. Thickness variation observed in the U-10Mo and Zr interlayer has been attributed to several sources: the initial grain size of the U-10Mo castings, can materials, rolling temperature, inhomogeneous molybdenum content, and porosity in the cast U-10Mo. This thickness variation limits the ability to meet the dimensional specification; thus, a better understanding of the factors causing the nonuniform thickness is needed. In this work, we used a novel, microstructure-based finite element method to model the hot rolling process to address these concerns. Grain microstructures in U-10Mo were tessellated and explicitly considered in the finite element model. Each grain was assigned a random material property to mimic the grain strength variations induced by different grain orientations. Simulations were performed using six steel can thicknesses, four grain sizes, and with or without a Zr interlayer to investigate the influences of those variables on the thickness nonuniformity. The simulation results showed that a thinner steel can and finer U-10Mo grain size reduce thickness variations in both the U-10Mo fuel foil and Zr interlayer. The direct findings from the simulations and analysis can be used to optimize the hot rolling schedule, reduce fabrication defects, and meet the dimensional specifications. The proposed microstructure-based finite element model can be also coupled with experimental microstructure characterization data, images, and models to simulate multi-pass hot rolling.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Improved quantitation of SIMS depth profile measurements of niobium via sample holder design improvements and characterization of grain orientation effects

The importance of SIMS analyses for “N-doped” impurity alloyed niobium and other surface-alloyed materials continues to increase. A major hurdle is the uncertainty of instrument calibration due to changes in sample height either from sample surface topography or from the sample holder itself. The CAMECA sample holder design allows for many types of samples to be analyzed. However, a drawback is that the holder faceplate can bend, contributing an uncertainty in the relative sensitivity factor (RSF) used to quantify the SIMS results. Here, we describe an improved sample holder having a reinforced faceplate, which prevents deflection and reduces uncertainty. Simulations show that the new design significantly reduces deflection from 10 μm to 5 nm. Sample measurements show a reduction of RSF uncertainty from this source from 4.1% to 0.95%. Grain orientation has long been suspected to affect RSF measurement as well. A bicrystal implant standard, consisting of randomly oriented and [001] grains, was successively rotated 15° between analyses. It was observed that 20% of the analyses performed on the randomly oriented grain exhibited anomalously high RSF values as well as slow sputter rates. These features were associated with the changing grain normal orientation with respect to the primary Cs + beam. The grain orientation associated with the rise in RSF was simulated and determined to be the [101] crystallographic plane, thus indicating that ion channeling was responsible for the significantly increased RSF. Focused ion beam analysis confirmed slower sputter rates for the cardinal crystallographic orientations, indicating that ion channeling occurred for each.

43 PARTICLE ACCELERATORS↗
NASA NTRS2005

Measurement and Prediction of the Thermomechanical Response of Shape Memory Alloy Hybrid Composite Beams

Previous work at NASA Langley Research Center (LaRC) involved fabrication and testing of composite beams with embedded, pre-strained shape memory alloy (SMA) ribbons within the beam structures. That study also provided comparison of experimental results with numerical predictions from a research code making use of a new thermoelastic model for shape memory alloy hybrid composite (SMAHC) structures. The previous work showed qualitative validation of the numerical model. However, deficiencies in the experimental-numerical correlation were noted and hypotheses for the discrepancies were given for further investigation. The goal of this work is to refine the experimental measurement and numerical modeling approaches in order to better understand the discrepancies, improve the correlation between prediction and measurement, and provide rigorous quantitative validation of the numerical analysis/design tool. The experimental investigation is refined by a more thorough test procedure and incorporation of higher fidelity measurements such as infrared thermography and projection moire interferometry. The numerical results are produced by a recently commercialized version of the constitutive model as implemented in ABAQUS and are refined by incorporation of additional measured parameters such as geometric imperfection. Thermal buckling, post-buckling, and random responses to thermal and inertial (base acceleration) loads are studied. The results demonstrate the effectiveness of SMAHC structures in controlling static and dynamic responses by adaptive stiffening. Excellent agreement is achieved between the predicted and measured results of the static and dynamic thermomechanical response, thereby providing quantitative validation of the numerical tool.

Davis, Brian↗
DOE OSTI2022

An influence of manufacturing tolerances on Pin-Cell k-infinity of MOX fuel using data from the FUBILA experiment program

An influence of manufacturing tolerances (MTs) was evaluated on the pin-cell k-infinity of MOX fuel through the random sampling of CASMO5 calculations. The data from the FUBILA experiment program was used as the manufacturing parameters. For the uncertainties of element/isotope mass fractions, their covariance matrices were calculated by the generalized least square method. The total k-infinity uncertainty was 120-250 pcm (percent mille). From the breakdown of k-infinity uncertainty per materials, the MTs of fuel pellet had a dominant influence. The individual influences were also evaluated for element/isotope mass fractions, an inner/outer diameter, and a density. Those of element/isotope mass fractions were less than a few dozen pcm. Since the perturbations of fuel pellet diameter and density caused large variations to the total amount of heavy metals and effect of spatial self-shielding, they had a negative correlation with the k-infinity perturbation. On the AG3 (Al-Mg alloy) over-cladding, the inner/outer diameter perturbations had both negative and positive correlations. The negative one was due to decrease in amount of light water and the positive one was due to increase in amount of AG3. Since the effect of neutron slowing-down by light water had a dominant influence, the influence of the former negative correlation was larger than that of the latter positive correlation. It is, therefore, concluded that the consideration of the MTs that had a large influence on the effect of neutron slowing-down is important for precise quantification of the pin-cell k-infinity uncertainty of MOX fuel. (author)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Role of Selenium in CdZnTeSe as a Defect Engineering Agent

Cadmium zinc telluride (CdZnTe) with 10 atomic % Zn has been the material of choice for room-temperature semiconductor compact X- and gamma-ray detector applications for over three decades. Despite its commercial success as the most desirable room-temperature semiconductor radiation detection material, CdZnTe (CZT) suffers from a lack of compositional homogeneity on both the micro- and macroscales and the presence of high concentrations of performance-limiting defects such as subgrain boundary networks (dislocation walls) and secondary phases (Te-rich inclusions). Random distributions of these defects in the CZT matrix result in the spatial inhomogeneity of the material’s charge-transport properties. The recently discovered quaternary Cd x Zn 1-x Te 1-y Se y (CZTS) has experienced remarkable advances in its material properties, with highly reduced defects and higher compositional homogeneity. This book chapter focuses on the presence of performance-limiting defects in CZT that have thus far hindered the yield and cost of high-quality detectors and restricted their widespread deployment for a variety of potential applications, particularly for their use as large-volume gamma detectors, where the demands on material perfection are significantly greater. This chapter also provides an overview of the recent developments in the quaternary material CZTS, particularly the effects of selenium (Se) in the CZTS matrix on the defect engineering of the quaternary alloy material and the advancement of CZTS as a potential next-generation detector operable at room temperature.

Roy, Utpal N.↗
DOE OSTI2020

Investigation of the discontinuous precipitation of U-Nb alloys via thermodynamic analysis and phase-field modeling

U-Nb’s discontinuous precipitation, $\gamma^{bcc}_{matrix}$, $\alpha^{orth}_{cellular}$, $\gamma\prime^{bcc}_{cellular}$, is intriguing in the sense that it allows formation and growth of the metastable $\gamma\prime$ phase during the course of its occurrence. Previous attempts to explain the thermodynamic origin of U-Nb’s discontinuous precipitation hypothesized that the energy of $\alpha$ forms an intermediate common tangent with the first potential of the double-well energy of $\gamma$ at the $\gamma\prime$ composition. In this work, we examine different possible mechanisms by which the discontinuous precipitation product in the U-Nb system can be stabilized. We put forward a mechanism by which the bulk free energy of the $\gamma$ can develop a non-monotonic dependency with composition. Additionally we posit that local contributions due to lattice mismatch between the $\alpha$ and $\gamma$ phases may be responsible for the generation of metastable states that may stabilized by thermodynamics as well as by kinetics. Our work suggests that local misfit strain tends to play a crucial role in the growth of the discontinuous precipitation product. Depending on the magnitude of strain developed at the $\alpha$/$\gamma\prime$ interfaces, either an increasing $\gamma\prime$ composition or a random distribution of $\gamma\prime$ compositions around the equiatomic value with respect to increasing temperature could be expected. Moreover, we show how it is possible to stabilize the discontinuous precipitation front through highly anisotropic and fast interface diffusion.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Hot Forging Options for Thick Castings

Uranium alloyed with 10 wt% molybdenum (U-10Mo) is a monolithic nuclear fuel relevant to the National Nuclear Security Administration’s nonproliferation efforts. Research has been underway to optimize processing techniques for the U-10Mo fuel. This study investigated the use of hot compression or “hot forging” on a thick (~1") cast and homogenized U-10Mo plate before standard hot and cold rolling procedures. After plates were cast and homogenized, six samples were cut and forged at 700°C at a strain rate of either 0.10 s –1 or 0.01 s –1 at six levels of reduction. After forging, all samples underwent hot and cold rolling followed by annealing to achieve a final foil thickness of about 0.0085". Samples were taken at each stage of the casting and thermomechanical processing to assess the microstructural evolution. Chemical composition, microstructure, and uranium carbide morphology are presented and assessed in this study. Upon hot forging, dislocations accumulate along the grain boundaries, which serve as nucleation sites for randomly oriented, strain-free grains during subsequent annealing steps. Hot forging and subsequent annealing produced very heterogeneous grain sizes. However, no molybdenum segregation was observed after forging. No obvious trend was observed between forging conditions (strain rate and reduction percentage) and the microstructure after final thermomechanical processing. Upon hot rolling to 0.04" and annealing (700°C for 45 min), the average grain diameters from OM was 17 ± 2 µm across the six different forged samples. The subsequent cold rolling to 0.0085" and then annealing (700°C for 45 min) resulted in an average of 13 ± 2 µm between the six samples. Thus, the starting, as-forged microstructure did not appear to significantly influence the final microstructure of the cold-rolled foil. These results will help with understanding and expanding hot working capabilities for thicker U-10Mo castings. They also provide useful information on the effects of hot forging and its potential use to minimize defects that can arise during subsequent hot and cold rolling procedures.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗