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At least 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Microstructural Analysis of Powder Metallurgy Tool Steels in the Context of Abrasive Wear Behavior: A New Computerized Approach to Stereology

The present work describes a new methodology designed to characterize the microstructures of tool steels containing carbide hard phases, with the focus set on their abrasive wear resistance. A series of algorithms were designed and implemented in MATLAB® to (i) recognize each of the features of interest, (ii) measure relevant quantities and (iii) characterize each of the phases and the alloy in function of attributes usually neglected in wear description applications: size distribution, shape and contiguity of the hard phases. The new framework incorporates new parameters to describe each one of these attributes, as observed in SEM micrographs. All three aforementioned stages contain novel contributions that can be potentially beneficial to the field of materials design in general and to the field of alloy design for severely abrasive environments in particular. Models of known geometry and micrographs of different powder metallurgy steels were analyzed, and the obtained results were compared with the obtained by the linear intercept method. The relation between the new parameters and the ones available in the scientific literature is also discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Effect of Anisotropy on Microstructures and Mechanical Properties of Rolled Ti/Al/Mg/Al/Ti Laminates

TA2/5052Al/AZ31/5052Al/TA2 five-ply laminates were fabricated by hot rolling, and the effect of anisotropy on their microstructures and mechanical properties was studied. After rolling, the Mg/Al and Al/Ti interfaces were both closely connected, but the interfacial shapes were totally different. For the Mg layer microstructures in the middle area, regardless of the direction, dynamic recrystallized (DRXed) grains appeared around the deformation bands. However, twins and a shear zone appeared in the RD sample; the twins decreased in the sample along the 45° angle, and no twins appeared in the TD sample. The Ti layer showed equiaxed grains in different directions, which were attributed to the ability of Ti alloy to anti-deform. The tensile testing results showed that the fracture of the Ti/Al/Mg/Al/Ti laminates can be divided into four stages. The laminate had an ultimate tensile strength of 434 MPa and excellent elongation along the rolling direction (RD), which were attributed to its DRXed grains and twins. In conclusion, the laminates had significant anisotropy due to the presence of Mg alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Effect of Strain Rate on the Tensile Behavior of CoCrFeNi and CoCrFeMnNi High-Entropy Alloys

High-entropy alloys (HEAs), a novel class of metal alloys, have been receiving increasing attention from the scientific community. HEAs have the potential to be used in critical load-bearing applications in replacement of conventional alloys such as stainless steel and nickel-base superalloys. Tensile experiments at quasi-static to dynamic strain rates (10{sup −4}-10{sup 3} s{sup −1}) were performed on two single-phase face-centered cubic HEAs, CoCrFeNi and CoCrFeMnNi. Electron backscatter diffraction was used to study the microstructure of the samples before the experiments, and transmission electron microscopy was performed postmortem. The dominant deformation mechanisms were dislocation slip at quasi-static strain rates with the addition of deformation nano-twins at dynamic strain rates. Ultimate dynamic tensile strength and ductility improved with the increase in strain rate, which can be attributed to the activation of deformation nano-twins in HEAs. CoCrFeNi and CoCrFeMnNi both have low stacking fault energies, which could promote twinning at high strain rates to accommodate plastic deformation. The strain rate sensitivity of the flow stress increased with increasing strain rate, beginning with negligible strain rate sensitivity in the quasi-static range to high strain rate sensitivity in the dynamic range. CoCrFeMnNi showed greater strain rate sensitivity of flow stress. CoCrFeNi, with less configurational entropy, had higher mechanical properties and strain-hardening rates compared to CoCrFeMnNi, which was attributed to the weakening effect of the addition of Mn on the solid solution hardening.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Grain-Refined Microstructure and Hard Surface Layer Produced by SMRGT Process for Improved Corrosion Behavior of Mg-3Al-1Zn Alloy

To improve the surface properties and performance, a grain-refined surface layer was produced on AZ31B Mg alloy by a newly developed surface nano-crystallization and hardening process called surface mechanical rolling grinding treatment (SMRGT). The grain size refinement and minimal surface hardening were confirmed by the microstructure observations, XRD results and microhardness tests and were attributed to the multipass small strain-induced plastic deformation of the material during the SMRGT process. A nano-grain surface layer (average grain size of ~ 100 nm) and a graded microhardness variation (average ~ 113 HV adjacent to surface) along the thickness direction were generated. The E{sub corr} values of the as-SMRGTed samples were − 1.43 ± 0.03 and − 1.42 ± 0.02 V, increasing by ~ 30-40 mV compared with the values of the as-received (AR) sample (− 1.46 ± 0.02 V), corresponding to i{sub corr} ranging from 3.0 × 10{sup −5} to 1.0 × 10{sup −5} and 5.0 × 10{sup −6} A/cm{sup 2}, respectively. Charge transfer resistance (R{sub ct}) increased from 93.4 to 292.4 and 578.3 Ω (~ 3-6 times) with the increasing number of SMRGT passes. The corrosion resistance improvement was attributed mainly to the dramatic strain-induced surface grain refinement and minimal surface hardening that give rise to a more smooth and densely packed surface state.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Process-Structure-Property Relationships for 316L Stainless Steel Fabricated by Additive Manufacturing and Its Implication for Component Engineering

We investigate the process-structure-property relationships for 316L stainless steel prototyping utilizing 3-D laser engineered net shaping (LENS), a commercial direct energy deposition additive manufacturing process. Our study concluded that the resultant physical metallurgy of 3-D LENS 316L prototypes is dictated by the interactive metallurgical reactions, during instantaneous powder feeding/melting, molten metal flow and liquid metal solidification. This study also showed 3-D LENS manufacturing is capable of building high strength and ductile 316L prototypes due to its fine cellular spacing from fast solidification cooling, and the well-fused epitaxial interfaces at metal flow trails and interpass boundaries. However, without further LENS process control and optimization, the deposits are vulnerable to localized hardness variation attributed to heterogeneous microstructure, i.e., the interpass heat-affected zone (HAZ) from repetitive thermal heating during successive layer depositions. Most significantly, the current deposits exhibit anisotropic tensile behavior, i.e., lower strain and/or premature interpass delamination parallel to build direction (axial). This anisotropic behavior is attributed to the presence of interpass HAZ, which coexists with flying feedstock inclusions and porosity from incomplete molten metal fusion. Our current observations and findings contribute to the scientific basis for future process control and optimization necessary for material property control and defect mitigation.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Anomalous Annealing Response of Directed Energy Deposited Type 304L Austenitic Stainless Steel

Directed energy deposited (DED) and forged austenitic stainless steels possess dissimilar microstructures but can exhibit similar mechanical properties. In this study, annealing was used to evolve the microstructure of both conventional wrought and DED type 304L austenitic stainless steels, and significant differences were observed. In particular, the density of geometrically necessary dislocations and hardness were used to probe the evolution of the microstructure and properties. Forged type 304L exhibited the expected decrease in measured dislocation density and hardness as a function of annealing temperature. Here, the more complex microstructure–property relationship observed in the DED type 304L material is attributed to compositional heterogeneities in the solidification microstructure.

36 MATERIALS SCIENCE↗
DOE OSTI2017

A Retrospective Evaluation of the Use of Mass Spectrometry in FDA Biologics License Applications

The characterization sections of biologics license applications (BLAs) approved by the United States Food and Drug Administration (FDA) between 2000 and 2015 were investigated to examine the extent of the use of mass spectrometry. Mass spectrometry was found to be integral to the characterization of these biotherapeutics. Of the 80 electronically submitted monoclonal antibody and protein biotherapeutic BLAs included in this study, 79 were found to use mass spectrometric workflows for protein or impurity characterization. To further examine how MS is being used in successful BLAs, the applications were filtered based on the type and number of quality attributes characterized, the mass spectrometric workflows used (peptide mapping, intact mass analysis, and cleaved glycan analysis), the methods used to introduce the proteins into the gas phase (ESI, MALDI, or LC-ESI), and the specific types of instrumentation used. Analyses were conducted over a time course based on the FDA BLA approval to determine if any trends in utilization could be observed over time. Additionally, the different classes of protein-based biotherapeutics among the approved BLAs were clustered to determine if any trends could be attributed to the specific type of biotherapeutic. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

Reactive Landing of Gramicidin S and Ubiquitin Ions onto Activated Self-Assembled Monolayer Surfaces

Using mass-selected ion deposition combined with in situ infrared reflection absorption spectroscopy (IRRAS), we examined the reactive landing of gramicidin S and ubiquitin ions onto activated self-assembled monolayer (SAM) surfaces terminated with N-hydroxysuccinimidyl ester (NHS-SAM) and acyl fluoride (COF-SAM) groups. Doubly protonated gramicidin S, [GS+2H]2+, and two charge states of ubiquitin, [U+5H]5+ and [U+13H]13+, were used as model systems, allowing us to explore the effect of the number of free amino groups and the secondary structure on the efficiency of covalent bond formation between the projectile ion and the surface. For all projectile ions, ion deposition resulted in the depletion of IRRAS bands corresponding to the terminal groups on the SAM and the appearance of several new bands not associated with the deposited species. These new bands were assigned to the C=O stretching vibrations of COOH and COO- groups formed on the surface as a result of ion deposition. The presence of these bands was attributed to an alternative reactive landing pathway that competes with covalent bond formation. This pathway with similar yields for both gramicidin S and ubiquitin ions is analogous to the hydrolysis of the NHS ester bond in solution. The covalent bond formation efficiency increased linearly with the number of free amino groups and was found to be lower for the more compact conformation of ubiquitin compared with the fully unfolded conformation. This observation was attributed to the limited availability of amino groups on the surface of the folded conformation. Our results have provided new insights on the efficiency and mechanism of reactive landing of peptides and proteins onto activated SAMs

Environmental Molecular Sciences Laboratory↗
DOE OSTI2019

Ligation Kinetics as a Probe for Non-Covalent Electrostatic Bonding and Electron Solvation of Alkali and Alkaline Earth Cations with Ammonia

Mono-ligation kinetics were measured for ammonia reacting with atomic cations in the first two groups of the periodic table (K{sup +}, Rb{sup +}, Cs{sup +} and Ca{sup +}, Sr{sup +}, Ba{sup +}). Also, mono-ligation energies were computed using density functional theory (DFT) in an attempt to assess the role of non-covalent electrostatic interactions in these chemical reactions. The measurements were performed at room temperature in helium bath gas at 0.35 Torr using an inductively coupled plasma/selected-ion flow tube (ICP/SIFT) tandem mass spectrometer. Rate coefficients are reported for ammonia addition, the only reaction channel that was observed with all these cations. A systematic decrease in the rate of addition of NH{sub 3} was observed for both group 1 and 2 cations going down the periodic table. The computational studies predict a decrease in the adduct binding energy and an increase in the bond separation going down groups 1 and 2 of the periodic table and provide some insight into the role of the extra selectron in the group 2 radical cations in ligand bonding. A correlation is seen between the efficiency of ligation and the binding energy of the adduct ion and attributed to the lifetime of the intermediate encounter complex against back dissociation which is dependent on its well depth. Higher-order additions of ammonia were also observed. Remarkable differences in the extent and kinetics were seen between the group 1 and 2 cations, and these were attributed to the occurrence of ammonia solvation of the extra s electron in the higher-order adducts of the alkaline earth cations. .

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Screening of the Suzuki Cross-Coupling Reaction Using Desorption Electrospray Ionization in High-Throughput and in Leidenfrost Droplet Experiments

Suzuki cross-coupling is a widely performed reaction, typically using metal catalysts under heated conditions. Acceleration of the Suzuki cross-coupling reaction has been previously explored in microdroplets using desorption electrospray ionization mass spectrometry (DESI-MS). Building upon previous work, presented here is the use of a high-throughput DESI-MS screening system to identify optimal reaction conditions. Multiple reagents, bases, and stoichiometries were screened using the automated system at rates that approach 10,000 reaction mixture systems per hour. The DESI-MS system utilizes reaction acceleration in microdroplets to allow rapid screening. The results of screening of an array of reaction mixtures using this technique are presented as product ion images via standard MS imaging software, facilitating quick readout. Instructive comparisons are provided with another method of generating droplets for reaction acceleration—the Leidenfrost technique. Acceleration factors greater than 200 were measured for brominated substrates, paralleling the DESI-MS results. Acceleration factors dropped to near unity with highly substituted pyridines, attributable to a steric effect. The reaction proceeded in the absence of a base in Leidenfrost droplets although no product formation was seen without base in the bulk or in the DESI-MS screening experiments. These differences between Leidenfrost chemistry and the bulk and in droplets formed in high-throughput DESI are tentatively attributed to extremes of pH associated with the surfaces of Leidenfrost droplets. .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Tailoring the Properties of a Ni-Based Superalloy via Modification of the Forging Process: an ICME Approach to Fatigue Performance

Traditionally, material design and property modifications are usually associated with compositional changes. However, subtle changes in the manufacturing process parameters can also have a dramatic effect on the resulting material properties. In this work, an integrated computational materials engineering (ICME) framework is adopted to tailor the fatigue performance of a Ni-based superalloy, RR1000. An existing fatigue model is used to identify microstructural features that promote enhanced fatigue life, namely a uniform, fine grain size distribution, random orientation, a distinct grain boundary distribution (specifically high twin boundary density and limited low-angle grain boundaries). A deformation mechanism map and process models for grain boundary engineering of RR1000 are used to identify the optimal thermo-mechanical processing parameters to realize these desirable microstructural features. For validation, small-scale forgings of RR1000 were produced and heat-treated to attain fine grain and coarse grain microstructures that represent the conventionally processed and grain boundary engineered (GBE) conditions, respectively. For each of the four microstructural variants of RR1000, the twin density and grain size were characterized and were in agreement with the desired microstructural attributes. In order to validate the deformation mechanisms and fatigue behavior of the material, high-resolution digital image correlation was performed to generate strain maps relative to the microstructural features. The high density of twin boundaries was confirmed to inhibit the length of slip bands, which is directly attributed to extended fatigue life. Thus, this study demonstrated the successful role of models, both process and performance, in the design and manufacture of Ni-based superalloy disk forgings.

36 MATERIALS SCIENCE↗
DOE OSTI2018

TOPSIS method based on the connection number of set pair analysis under interval-valued intuitionistic fuzzy set environment

The objective of this paper is to focus on multi-attribute decision-making for interval-valued intuitionistic fuzzy set environment based on set pair analysis (SPA). For it, the major component of the SPA known as connection number has been constructed based on the set pairs between two preference values consists of every attribute and ideal pairs of it. Based on these connection numbers, an extension of technique for order of preference by similarity to ideal solution method is developed by combining the proposed connection number for IVIFSs and hence finding the best alternative(s) using relative degree of closeness coefficient. An illustrative example has been given for demonstrating the approach and compares their performance with some existing measures.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

A spatial-statistical investigation of surface expressions associated with cyclic steaming in the Midway-Sunset Oil Field, California

In the Midway Sunset Oil Field in Central California, operators inject steam into the shallow diatomite formation to enhance heavy oil recovery through imbibition, wettability alteration, and viscosity reduction, among other mechanisms. The injected steam, however, does not always remain in the reservoir or return through the wells. In two zones in the study area, the steam comes out at the surface, creating sinkholes, seeps, and steam outlets. These phenomena, called “surface expressions,” pose safety and environmental hazards. Even though these surface expressions are a widespread problem in Central California, they are not well documented and understood. Possible causes of the surface expressions include: high injection pressure, structurally controlled flow patterns, leakage of steam through old improperly abandoned wells, high injection volumes, or flow along naturally occurring faults, among other possible factors. This work examines attributes of the zones with surface expressions in order to determine factors that may contribute to their occurrence. Spatial statistical analysis using logistic regression, random forests, and classification trees is used to explore the relationship between the surface expressions and geological and production-related attributes. The results point to a significant spatial correlation between the surface expressions and two predictors: concentration of plugged wells and geologic seal thickness. The results guide follow-up studies to further investigate the role of well abandonment and seal thickness in the occurrence of surface expressions.

02 PETROLEUM↗
DOE OSTI2017

Chapter 11: Concentrating Solar Power

This chapter summarizes the applications of the supercritical CO2 (sCO2) Brayton cycle in concentrating solar power (CSP) plants. The design and operation of CSP plants are reviewed to highlight the requirements for the power cycle and attributes that are advantageous for the solar-thermal application. The sCO2 Brayton cycle offers the potential of higher cycle efficiency versus superheated or supercritical steam cycles at temperatures relevant for CSP applications. In addition, Brayton cycle systems using sCO2 are anticipated to have smaller weight and volume, lower thermal mass, and less complex power blocks compared with Rankine cycles due to the higher density of the fluid and simpler cycle design. The simpler machinery and compact size of the sCO2 process may also reduce the installation, maintenance, and operation cost of the system. Power cycle capacities in the range of 10-150 MWe are anticipated for the CSP application. In this chapter, we explore sCO2 Brayton cycle configurations that have attributes that are desirable from the perspective of a CSP application, such as the ability to accommodate dry cooling and daily cycling, as well as integration with thermal energy storage.

14 SOLAR ENERGY↗
DOE OSTI2016

Dislocation mediated alignment during metal nanoparticle coalescence

Dislocation mediated alignment processes during gold nanoparticle coalescence were studied at low and high temperatures using molecular dynamics simulations and transmission electron microscopy. Particles underwent rigid body rotations immediately following attachment in both low temperature (500 K) simulated coalescence events and low temperature (~315 K) transmission electron microscopy beam heating experiments. In many low temperature simulations, some degree of misorientation between particles remained after rigid body rotations, which was accommodated by grain boundary dislocation nodes. These dislocations were either sessile and remained at the interface for the duration of the simulation or dissociated and cross-slipped through the adjacent particles, leading to improved co-alignment. Minimal rigid body rotations were observed during or immediately following attachment in high temperature (1100 K) simulations, which is attributed to enhanced diffusion at the particles' interface. However, rotation was eventually induced by {111} slip on planes parallel to the neck groove. These deformation modes led to the formation of single and multi-fold twins whose structures depended on the initial orientation of the particles. The driving force for {111} slip is attributed to high surface stresses near the intersection of low energy {111} facets in the neck region. The details of this twinning process were examined in detail using simulated trajectories, and the results reveal possible mechanisms for the nucleation and propagation of Shockley partials on consecutive planes. Deformation twinning was also observed in-situ using transmission electron microscopy, which resulted in the co-alignment of a set of the particles' {111} planes across their grain boundary and an increase in their dihedral angle. As a result, this constitutes the first detailed experimental observation of deformation twinning during nanoparticle coalescence, validating simulation results presented here and elsewhere.

36 MATERIALS SCIENCE↗
DOE OSTI2017

High thermal coarsening resistance of irradiation-induced nanoprecipitates in Cu-Mo-Si alloys

Irradiation by 1.8 MeV Kr ions at room temperature (RT) was employed to induce nanoprecipitation in two Cu-Mo-Si ternary alloys, Cu 96 Mo 1 Si 3 and Cu 90 Mo 3.5 Si 6.5 . The nature and the stability of these precipitates during high temperature annealing and irradiation were studied using X-ray diffraction and transmission electron microscopy. In Cu 90 Mo 3.5 Si 6.5 , Kr irradiation at RT resulted in the formation of a high number density (>10 23 m -3 ) of Mo-Si rich nanoprecipitates, ~3 nm in size, the formation of which was attributed to Mo-Si interactions during the thermal spike phase of displacement cascades. The size of these irradiation-induced Mo-Si precipitates remained unchanged after annealing at 750 °C for 1hr. This near absence of thermal coarsening contrasted with a significant thermal coarsening of the more Mo-rich precipitates formed by direct annealing in that same ternary alloy, and with the even larger coarsening of pure Mo precipitates formed by RT irradiation in binary Cu-Mo alloys. During high temperature irradiation, precipitation is also observed, and some precipitates were significantly enriched in Mo. As for thermal annealing, those precipitates displayed increased coarsening. The remarkable thermal coarsening resistance of RT irradiation-induced Mo-Si precipitates is attributed to the suppression of Mo solubility in a Cu matrix containing Si-rich precipitates, and to the narrow precipitates size distribution generated by RT irradiation. This former point was quantified using thermodynamic calculations with the CALPHAD method.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Individual phase constitutive properties of a TRIP-assisted QP980 steel from a combined synchrotron X-ray diffraction and crystal plasticity approach

Microstructure-based constitutive models for multiphase steels require accurate constitutive properties of the individual phases for component forming and performance simulations. We address this requirement with a combined experimental/theoretical methodology which determines the critical resolved shear stresses and hardening parameters of the constituent phases in QP980, a TRIP assisted steel subject to a two-step quenching and partitioning heat treatment. High energy X-Ray diffraction (HEXRD) from a synchrotron source provided the average lattice strains of the ferrite, martensite, and austenite phases from the measured volume during in situ tensile deformation. The HEXRD data was then input to a computationally efficient, elastic-plastic self-consistent (EPSC) crystal plasticity model which estimated the constitutive parameters of different slip systems for the three phases via a trial-and-error approach. The EPSC-estimated parameters are then input to a finite element crystal plasticity (CPFE) model representing the QP980 tensile sample. The predicted lattice strains and global stress versus strain curves are found to be 8% lower that the EPSC model predicted values and from the HEXRD measurements, respectively. This discrepancy, which is attributed to the stiff secant assumption in the EPSC formulation, is resolved with a second step in which CPFE is used to iteratively refine the EPSC-estimated parameters. Remarkably close agreement is obtained between the theoretically-predicted and experimentally derived flow curve for the QP980 material.

Hu, X. H. (ORCID:0000000277355091)↗
DOE OSTI2018

Effect of alloying elements on defect evolution in Ni-20X binary alloys

The effect of alloying elements on radiation-induced microstructural evolution in Ni and Ni-20X (X = Fe, Cr, Mn and Pd) binary alloys was investigated using ion irradiation and cross-sectional transmission electron microscopy. The three-dimensional migration mode is identified to be the dominating migration mechanism for interstitial clusters in these binary alloys, contrary to the one-dimensional mode that dominates in the well-studied dilute alloys. The results reveal that: (1) the average size of defect clusters decreases as the solute atomic volume size factor increases. Smaller void size in Ni-20Cr is attributed to faster vacancy mobility in the near surface region, and weaker vacancy binding energy beyond the irradiation peak than Ni-20Fe. The smaller voids observed in Ni-20Mn and Ni-20Pd beyond the damage peak are due to the stronger Mn/Pd-vacancy binding effect of largely oversized solute atoms. (2) Oversized solutes can act as strong trapping sites for interstitials. The larger the solute atomic volume factor, the stronger the trapping force. This leads to a more significantly sluggish interstitial migration and smaller dislocation loop size. The average dislocation loop size in Ni-20Fe was four times larger than Ni-20Pd (atomic volume factor being 10.6% and 41.3%) but an order of magnitude lower in density. The smaller dislocation loop size in Ni-20Cr is attributed to stronger interstitial binding of Cr-Ni. In conclusion, overall, the alloying effect on defects is more significant in concentrated binary alloys than in dilute binary alloys, due to the concentration difference of alloying atoms and the interstitial dominant migration mechanisms in the main irradiated region.

36 MATERIALS SCIENCE↗