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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Mechanical behavior of ultralight nickel metamaterial

The mechanical response of ultralight kagomé structures consisting of hollow nickel (Ni) nanotubes and solid Ni nanorods to compression is studied using molecular dynamics simulations. In both kagomé architectures, 16[112] Shockley partial dislocations and twin formation are observed under compression. The structure made from solid nanorods shows deformation near both the nodes and beams of the kagomé lattice. The hollow kagomé architecture has a higher yield point than the solid kagomé structure. The deformation in the hollow nanotube structure is mostly localized in the nodal region for strains less than 11%. At higher strains, the deformation sets in all the struts and nodes of the hollow kagomé lattice. Owing to this two-stage deformation mechanism, the hollow Ni nanotube kagomé structure shows less bending and greater toughness than the solid Ni nanorod kagomé architecture.

Rajak, Pankaj (ORCID:0000000263446056)↗
DOE OSTI2014

Toward resolving the catalytic mechanism of dihydrofolate reductase using neutron and ultrahigh-resolution X-ray crystallography [Neutron and ultrahigh resolution X-ray crystallography reveals water as the proton donor in the catalytic mechanism of dihydrofolate reductase]

Dihydrofolate reductase (DHFR) catalyzes the NADPH-dependent reduction of dihydrofolate (DHF) to tetrahydrofolate (THF). An important step in the mechanism involves proton donation to the N5 atom of DHF. The inability to determine the protonation states of active site residues and substrate has led to the lack of consensus on a catalytic mechanism. To resolve this ambiguity, we conducted neutron and ultrahigh resolution X-ray crystallographic studies of the pseudo-Michaelis ternary complex of DHFR with folate and NADP + from E. coli. The neutron data were collected to 2.0 Å resolution using a 3.6 mm 3 crystal with the quasi-Laue technique, and the structure reveals that the N3 atom of folate is protonated while Asp27 is negatively charged. Previous mechanisms have proposed a keto-to-enol tautomerization of the substrate to facilitate protonation of the N5 atom. The structure supports the existence of the keto tautomer due to protonation of the N3 atom, suggesting tautomerization is unnecessary for catalysis. In the 1.05 Å resolution X-ray structure of the ternary complex, conformational disorder of the Met20 side chain is coupled to electron density for a partially occupied water within hydrogen-bonding distance of the N5 atom of folate; this suggests direct protonation of substrate by solvent. We propose a catalytic mechanism for DHFR that involves stabilization of the keto tautomer of the substrate, elevation of the pK a of the N5 atom of DHF by Asp27, and protonation of N5 by water whose access to the active site is gated by fluctuation of the Met20 side chain even though the Met-20 loop is closed.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2017

Ensemble Kalman Filter for Dynamic State Estimation of Power Grids Stochastically Driven by Time-correlated Mechanical Input Power

State and parameter estimation of power transmission networks is important for monitoring power grid operating conditions and analyzing transient stability. Wind power generation depends on fluctuating input power levels, which are correlated in time and contribute to uncertainty in turbine dynamical models. The ensemble Kalman filter (EnKF), a standard state estimation technique, uses a deterministic forecast and does not explicitly model time-correlated noise in parameters such as mechanical input power. However, this uncertainty affects the probability of fault-induced transient instability and increased prediction bias. Here a novel approach is to model input power noise with time-correlated stochastic fluctuations, and integrate them with the network dynamics during the forecast. While the EnKF has been used to calibrate constant parameters in turbine dynamical models, the calibration of a statistical model for a time-correlated parameter has not been investigated. In this study, twin experiments on a standard transmission network test case are used to validate our time-correlated noise model framework for state estimation of unsteady operating conditions and transient stability analysis, and a methodology is proposed for the inference of the mechanical input power time-correlation length parameter using time-series data from PMUs monitoring power dynamics at generator buses.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

On the Cutting of Metals: A Mechanics Viewpoint

The mechanics of large-strain deformation in cutting of metals is discussed, primarily from viewpoint of recent developments in in situ analysis of plastic flow and microstructure characterization. It is shown that a broad range of deformation parameters can be accessed in chip formation—strains of 1–10, strain rates of 10–10 5 /s, and temperatures up to 0.7T m —and controlled. This range is far wider than achievable by any other single-stage, severe plastic deformation (SPD) process. The resulting extreme deformation conditions produce a rich variety of microstructures in the chip. Four principal types of chip formation—continuous, shear-localized, segmented, and mushroom-type—as elucidated first by Nakayama (1974, “The Formation of ‘Saw-Toothed Chip’ in Metal Cutting,” Proceedings of International Conference on Production Engineering, Tokyo, pp. 572–577) are utilized to emphasize the diverse plastic flow phenomena, especially unsteady deformation modes that prevail in cutting. These chip types are intimately connected with the underlying flow, each arising from a distinct mode and triggered by an instability phenomenon. The role of plastic flow instabilities such as shear banding, buckling, and fracture in mediating unsteady flow modes is expounded, along with consequences of the flow modes and chip types for the cutting. Sinuous flow is shown to be the reason why gummy (highly strain-hardening) metals, although relatively soft, are so difficult to cut. Synthesizing the various observations, a hypothesis is put forth that it is the stability of flow modes that determines the mechanics of cutting. Furthermore, this leads to a flow-stability phase diagram that could provide a framework for predicting chip types and process attributes.

42 ENGINEERING↗
DOE OSTI2017

Stacking faults and mechanisms strain-induced transformations of hcp metals (Ti, Mg) during mechanical activation in liquid hydrocarbons

The evolution of the structure and substructure of metals Ti and Mg with hexagonal close-packed (hcp) lattice is studied during their mechanical activation in a planetary ball mill in liquid hydrocarbons (toluene, n-heptane) and with additions of carbon materials (graphite, fullerite, nanotubes) by X-ray diffraction, scanning electron microscopy, and chemical analysis. The temperature behavior and hydrogen-accumulating properties of mechanocomposites are studied. During mechanical activation of Ti and Mg, liquid hydrocarbons decay, metastable nanocrystalline titanium carbohydride Ti(C,H){sub x} and magnesium hydride β-MgH{sub 2} are formed, respectively. The Ti(C,H){sub x} and MgH{sub 2} formation mechanisms during mechanical activation are deformation ones and are associated with stacking faults accumulation, and the formation of face-centered cubic (fcc) packing of atoms. Metastable Ti(C,H)x decays at a temperature of 550°C, the partial reverse transformation fcc → hcp occurs. The crystalline defect accumulation (nanograin boundaries, stacking faults), hydrocarbon destruction, and mechanocomposite formation leads to the enhancement of subsequent magnesium hydrogenation in the Sieverts reactor.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Numerical and experimental evaluation of mechanical performance of the multifunctional energy storage composites

This work presents numerical simulation methods to model the mechanical behavior of the multifunctional energy storage composites (MESCs), which consist of a stack of multiple thin battery layers reinforced with through-the-hole polymer rivets and embedded inside carbon fiber composite laminates. MESC has been demonstrated through earlier experiments on its exceptional behavior as a structural element as well as a battery. However, the inherent complex infrastructure of the MESC design has created significant challenges in simulation and modeling. A novel homogenization technique was adopted to characterize the multi-layer properties of battery material using physics-based constitutive equations combined with nonlinear deformation theories to handle the interface between the battery layers. Second, mechanical damage and failure modes among battery materials, polymer reinforcements, and carbon fiber-polymer interfaces were characterized through appropriate models and experiments. The model of MESCs has been implemented in a commercial finite element code in ABAQUS. A comparison of structural response and failure modes from numerical simulations and experimental tests are presented. The results of the study showed that the predictions of elastic and damage responses of MESCs at various loading conditions agreed well with the experimental data. © 2021

Materials Science↗
DOE OSTI2017

Kinetic characterization of Vibrio cholerae ApbE: Substrate specificity and regulatory mechanisms

ApbE is a member of a novel family of flavin transferases that incorporates flavin mononucleotide (FMN) to subunits of diverse respiratory complexes, which fulfill important homeostatic functions. In this work a detailed characterization of Vibrio cholerae ApbE physiologic activity, substrate specificity and pH dependency was carried out. The data obtained show novel characteristics of the regulation and function of this family. For instance, our experiments indicate that divalent cations are essential for ApbE function, and that the selectivity depends largely on size and the coordination sphere of the cation. Our data also show that ApbE regulation by pH, ADP and potassium is an important mechanism that enhances the adaptation, survival and colonization of V. cholerae in the small intestine. Moreover, studies of the pH-dependency of the activity show that the reaction is favored under alkaline conditions, with a pKa of 8.4. These studies, together with sequence and structure analysis allowed us to identify His257, which is absolutely conserved in the family, as a candidate for the residue whose deprotonation controls the activity. Remarkably, the mutant H257G abolished the flavin transfer activity, strongly indicating that this residue plays an important role in the catalytic mechanism of ApbE.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

COVID19 Disease Map, a computational knowledge repository of virus–host interaction mechanisms

We need to effectively combine the knowledge from surging literature with complex datasets to propose mechanistic models of SARS-CoV-2 infection, improving data interpretation and predicting key targets of intervention. Here, we describe a large-scale community effort to build an open access, interoperable and computable repository of COVID-19 molecular mechanisms. The COVID-19 Disease Map (C19DMap) is a graphical, interactive representation of disease-relevant molecular mechanisms linking many knowledge sources. Notably, it is a computational resource for graph-based analyses and disease modelling. To this end, we established a framework of tools, platforms and guidelines necessary for a multifaceted community of biocurators, domain experts, bioinformaticians and computational biologists. The diagrams of the C19DMap, curated from the literature, are integrated with relevant interaction and text mining databases. We demonstrate the application of network analysis and modelling approaches by concrete examples to highlight new testable hypotheses. This framework helps to find signatures of SARS-CoV-2 predisposition, treatment response or prioritisation of drug candidates. Such an approach may help deal with new waves of COVID-19 or similar pandemics in the long-term perspective.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Coupled Thermo-Mechanical and Photo-Chemical Degradation Mechanisms that determine the Reliability and Operational Lifetimes for CPV Technologies

This project sought to identify and characterize the coupled intrinsic photo-chemo-mechanical degradation mechanisms that determine the reliability and operational lifetimes for CPV technologies. Over a three year period, we have completed a highly successful program which has developed quantitative metrologies and detailed physics-based degradation models, providing new insight into the fundamental reliability physics necessary for improving materials, creating accelerated testing protocols, and producing more accurate lifetime predictions. The tasks for the program were separated into two focus areas shown in the figure below. Focus Area 1, led by Reinhold Dauskardt and Warren Cai with a primary collaboration with David Miller of NREL, studied the degradation mechanisms present in encapsulant materials. Focus Area 2, led by Reinhold Dauskardt and Ryan Brock with a primary collaboration with James Ermer and Peter Hebert of Spectrolab, studied stress development and degradation within internal CPV device interfaces. Each focus area was productive, leading to several publications, including findings on the degradation of silicone encapsulant under terrestrial UV, a model for photodegradation of silicone encapsulant adhesion, quantification and process tuning of antireflective layers on CPV, and discovery of a thermal cycling degradation mechanism present in metal gridline structures.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Mechanical properties of Zircaloy cladding tubes and contributions to M.E.T.A. mechanical property database

To support a multi-laboratory Methodology, Evaluation, Testing, and Analysis (M.E.T.A.) cladding properties database, Oak Ridge National Laboratory’s (ORNL’s) cladding mechanical test geometries were manufactured from several nuclear-relevant cladding alloys and subsequently tested. These geometries were developed as mechanical test specimens to evaluate the properties of tube materials that may be used for irradiation testing at ORNL’s High Flux Isotope Reactor. They may also be used as test articles to be harvested—via in-cell machining—from commercially irradiated fuel rods and later tested. This report explores the differences among axial, hoop, and SSJ tensile geometries with partially recrystallized Zircaloy-2 to test ORNL correlation-based methods on a plate material that approximates, to the greatest extent possible, the characteristics of nuclear industry tubing. Furthermore, several tests were conducted with ORNL’s Zircaloy-4 tube inventory to (1) develop material properties as a standard for future tests, (2) determine the effect of the US Department of Energy’s Advanced Fuels Campaign coating processes on tube mechanical properties, and (3) evaluate the effect of specimen machining methods on the mechanical properties of tube geometries.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1981

Fluid mechanics mechanisms in the stall process of airfoils for helicopters

Phenomena that control the flow during the stall portion of a dynamic stall cycle are analyzed, and their effect on blade motion is outlined. Four mechanisms by which dynamic stall may be initiated are identified: (1) bursting of the separation bubble, (2) flow reversal in the turbulent boundary layer on the airfoil upper surface, (3) shock wave-boundary layer interaction behind the airfoil crest, and (4) acoustic wave propagation below the airfoil. The fluid mechanics that contribute to the identified flow phenomena are summarized, and the usefulness of a model that incorporates the required fluid mechanics mechanisms is discussed.

Young, W. H., Jr.↗
NASA NTRS2011

Fracture Mechanics Analyses of Subsurface Defects in Reinforced Carbon-Carbon Joggles Subjected to Thermo-Mechanical Loads

Coating spallation events have been observed along the slip-side joggle region of the Space Shuttle Orbiter wing-leading-edge panels. One potential contributor to the spallation event is a pressure build up within subsurface voids or defects due to volatiles or water vapor entrapped during fabrication, refurbishment, or normal operational use. The influence of entrapped pressure on the thermo-mechanical fracture-mechanics response of reinforced carbon-carbon with subsurface defects is studied. Plane-strain simulations with embedded subsurface defects are performed to characterize the fracture mechanics response for a given defect length when subjected to combined elevated-temperature and subsurface-defect pressure loadings to simulate the unvented defect condition. Various subsurface defect locations of a fixed-length substrate defect are examined for elevated temperature conditions. Fracture mechanics results suggest that entrapped pressure combined with local elevated temperatures have the potential to cause subsurface defect growth and possibly contribute to further material separation or even spallation. For this anomaly to occur, several unusual circumstances would be required making such an outcome unlikely but plausible.

Knight, Norman F., Jr.↗
DOE OSTI2025

Unveiling Atomistic Mechanisms Governing Additive Manufacturing Processability and Mechanical Behavior of a Refractory Complex Concentrated Alloy

Extending the concept of complex concentrated alloys (CCAs) to the refractory alloys (solidus temperature over 2000 °C) space potentially facilitates the design of lightweight structural alloys with service temperatures that exceed those of Ni and Co‐based alloys. However, the room and elevated temperature tensile properties of the current refractory‐CCAs (R‐CCAs) are inferior to those of the Ni/Co‐based alloys. Furthermore, the manufacturing scalability of R‐CCAs remains challenging, in that cracks are prevalent in all R‐CCAs when processed using near‐net shape manufacturing processes, such as fusion‐based additive manufacturing (F‐BAM). Still, mechanisms governing the poor F‐BAM processability of R‐CCAs remain unexplored. Here, to this end, this work unveils the atomistic mechanisms underlying F‐BAM process‐induced cracking in a NbTiTaMoHfZrC R‐CCA. The implications of light elements’ presence for intrinsic ductility and grain boundary cohesion, and subsequently for F‐BAM processability and mechanical behavior, are revealed. Leveraging the insights, we accomplish what is, to the best of the knowledge, the first instance of crack‐free F‐BAM processing of any R‐CCA. Additionally, the R‐CCA exhibits over 20% tensile ductility and ≈160 MPa tensile yield strength at 1200 °C. In addition to facilitating the design of lightweight R‐CCAs, findings enable scalable manufacturing of these ultra‐high temperature alloys for structural applications.

Refractory alloys↗
DOE OSTI2023

Enhancement in Mechanical Properties of Bulk Nanocrystalline Aluminum by Grain Boundary Strengthening Mechanism

In the present work, commercially pure aluminum (Al) powders were milled at cryogenic temperatures (a) without magnesium (Mg) and (b) with 5 wt.% Mg powders for different durations. The cryomilled powders were analyzed using scanning electron microscopy (SEM), transmission electron microscopy (TEM), and x-ray diffraction (XRD) to determine the changes in particle morphology, elemental composition, and crystallite size. The results showed a reduction in crystallite size with the increase in cryomilling duration. Thereafter, the spark plasma sintering (SPS) process was carried out to manufacture bulk samples. The mechanical properties of the bulk SPS samples were assessed by conducting microhardness, tensile, and fatigue tests. The Vickers microhardness tests showed improved hardness for the Al-Mg bulk samples as compared to pure Al. The Al-Mg samples also showed an increase in tensile strength with increasing cryomilling time. Fatigue test results showed an improvement in Al-Mg components' high-cycle fatigue response. Furthermore, the mechanism for the enhancement in mechanical properties as a result of crystallite size reduction and grain boundary strengthening by the addition of Mg dopant is also discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Precipitation mechanism and mechanical properties of an ultra-high strength steel hardened by nanoscale NiAl and Cu particles

We report on the alloy design strategies, precipitation mechanism and mechanical properties of an ultra-high strength steel hardened by co-precipitation of nanoscale NiAl and Cu particles. The steel, developed through a computational-aided alloy design approach, exhibits a tensile strength of ~1.9 GPa, an elongation of ~ 10% and a reduction in area of ~ 40%. Atom probe tomography (APT) reveals an interesting type of co-precipitation mechanism of NiAl and Cu nanoparticles, in which the NiAl particles first come out of the supersaturated solid solution and the rejection of Cu solutes leads to the heterogeneous precipitation of Cu particles adjacent to the NiAl particles. The observed precipitation sequence of "supersaturated solid solution → NiAl → NiAl + Cu" is substantially different from the one previously reported in Cu-strengthened steels, which involves the process of "supersaturated solid solution → Cu → Cu + NiAl". The modulation of the precipitation sequence is attributed not only to the relatively high Ni/Cu and Al/Cu ratios but also the synergistic combination of Ni, Al, Mn and Cu additions in the steel. In addition, APT also reveals the precipitation of a small amount of nanoscale Fe 3 (Mo, W) 3 C-and NbC-type carbides. Lastly, the combination of the strengthening effects from the nanoscale NiAl particles, Cu particles and carbides contributes significantly to the overall ultra-high strength of the steel.

36 MATERIALS SCIENCE↗