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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Hybrid physics-based and machine learning tools for materials assessment

In this work, we develop novel physics-based and machine learning computational techniques to predict fundamental properties of metallic systems that affect radiation damage behavior in reactor structural materials. Oftentimes, atomistic predictions of engineering alloys simplify chemical compositions to a single element to reduce computational cost and complexity, introducing large sources of uncertainty and potentially missing important behavior. In addition, engineering alloys such as SS 316 are particularly challenging to simulate with first principles methods because of the additional degrees of freedom introduced by magnetic natures of the constituent elements, and very little data of this type exists within the literature. These novel methods aim to improve the qualitative prediction of radiation damage in engineering alloys by more accurately simulating their compositions, both by accelerating the computations and by developing novel analyses.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

On the additive manufacturing (3D printing) of viscoelastic materials and flow behavior: From composites to food manufacturing

Additive manufacturing (AM) or more commonly known as 3D-printing has gained much ground in industrial manufacturing because of its breakthrough in rapid prototyping and processes. To date, the 3D-printing market has grown significantly and is poised for growth in line with digitization of manufacturing. Furthermore, the main objective of this review article focuses on the viscoelastic behavior (viscous solution) of 3D printing materials at ambient conditions, which are not essentially under melt-flow or higher temperatures. The initial section reviews the basic concepts on viscosity and viscoelastic phenomenon, with emphasis on the preferred conditions a viscous material should have prior to 3D-printing. Several examples of structures formed from viscoelastic materials through 3D-printing are also detailed, as well as the various curing techniques for different printed objects or models. While there is much interest on industrial applications, the last part surveys various food formulations used for 3D-printing.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Half-Heusler alloys as emerging high power density thermoelectric cooling materials

Abstract To achieve optimal thermoelectric performance, it is crucial to manipulate the scattering processes within materials to decouple the transport of phonons and electrons. In half-Heusler (hH) compounds, selective defect reduction can significantly improve performance due to the weak electron-acoustic phonon interaction. This study utilized Sb-pressure controlled annealing process to modulate the microstructure and point defects of Nb 0.55 Ta 0.40 Ti 0.05 FeSb compound, resulting in a 100% increase in carrier mobility and a maximum power factor of 78 µW cm −1 K −2 , approaching the theoretical prediction for NbFeSb single crystal. This approach yielded the highest average zT of ~0.86 among hH in the temperature range of 300-873 K. The use of this material led to a 210% enhancement in cooling power density compared to Bi 2 Te 3 -based devices and a conversion efficiency of 12%. These results demonstrate a promising strategy for optimizing hH materials for near-room-temperature thermoelectric applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Remaining Useful Strength (RUS) Prediction of SiCf-SiCm Composite Materials Using Deep Learning and Acoustic Emission

Prognosis techniques for prediction of remaining useful life (RUL) are of crucial importance to the management of complex systems for they can lead to appropriate maintenance interventions and improvements in reliability. While various data-driven methods have been introduced to predict the remaining useful life (RUL) of machinery systems or batteries, no research has been reported on the remaining useful strength (RUS) prediction of silicon carbide fiber reinforced silicon carbide matrix (SiCf-SiCm) materials with pivotal role in its potential usage as a structural material in nuclear reactors and turbine engines. Knowledge of its degradation process is of the utmost importance to the manufacturers. For this purpose, two approaches based on the machine-learning techniques of random-forest (RF) and convolutional neural network (CNN) are proposed to predict the RUS of SiCf-SiCm using only acoustic emission (AE) signals generated during the material’s stress applying process. Experimental results show that the CNN models achieved better predictive performance than the RF models but the latter with expert-engineered features achieves better prediction for AE signals in the early stage of degradation. Additionally, our results demonstrate that both models can correctly predict the SiCf-SiCm RUS as evaluated by our robust testing method from which the best average root mean square error (RMSE) and Pearson correlation coefficient of 3.55 ksi units and 0.85 were obtained.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Effect of substitutional doping and disorder on the phase stability, magnetism, and half-metallicity of Heusler alloys

Spintronics is the fast growing field that will play a key role in optimizing power consumption, memory, and processing capabilities of nanoelectronic devices. Heusler alloys are potential candidates for application in spintronics due to their room temperature (RT) half-metallicity, high Curie temperature, low lattice mismatch with most substrates, and strong control on electronic density of states at Fermi level. In this work, we investigate the effect of substitutional doping and disorder on the half-metallicity, phase stability, and magnetism of Heusler alloys using density functional theory methods. Our study shows that electronic and magnetic properties of half/full-Heusler alloys can be tuned by changing electron-count through controlled variation of chemical compositions of alloying elements. We provide a detailed discussion on the effect of substitutional doping and disorder on the tunability of half-metallic nature of Co 2 MnX and NiMnX based Heusler alloys, where X represents group 13–16 and period 3–6 elements of the periodic table. Based on the idea of electron count and disorder, we predicted a possible existence of thermodynamically stable half-metallic multicomponent bismuthides, for example, (CuNi 3 )Mn 4 Bi 4 and (ZnNi 7 )Mn 8 Bi 8 , through substitution doping at Ni site by specific Cu and Zn composition in half-Heusler NiMnBi. We believe that the design guide based on electron-counts presented for half-metals will play a key role in electronic-structure engineering of novel Heusler alloys for spintronic application, which will accelerate the development and synthesis of novel materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A Review on Metallic Alloys Fabrication Using Elemental Powder Blends by Laser Powder Directed Energy Deposition Process

The laser powder directed energy deposition process is a metal additive manufacturing technique, which can fabricate metal parts with high geometric and material flexibility. The unique feature of in-situ powder feeding makes it possible to customize the elemental composition using elemental powder mixture during the fabrication process. Thus, it can be potentially applied to synthesize industrial alloys with low cost, modify alloys with different powder mixtures, and design novel alloys with location-dependent properties using elemental powder blends as feedstocks. This paper provides an overview of using a laser powder directed energy deposition method to fabricate various types of alloys by feeding elemental powder blends. At first, the advantage of laser powder directed energy deposition in manufacturing metal alloys is described in detail. Then, the state-of-the-art research and development in alloys fabricated by laser powder directed energy deposition through a mix of elemental powders in multiple categories is reviewed. Finally, critical technical challenges, mainly in composition control are discussed for future development.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Designing Nuclear Fuels with a Multi-Principal Element Alloying Approach

Previous research has shown that multi-principal element alloys (MPEAs) using chromium, molybdenum, niobium, tantalum, titanium, vanadium, and zirconium can form stable body-centered-cubic (BCC) structures across a large temperature region (25°C to 1000°C). This is the same crystal structure as γ-uranium (U), which has shown desirable thermal and irradiation behavior in previous alloy fuel research. It is hypothesized then that the MPEA alloying approach can be used to produce a stable BCC uranium-bearing alloy and to retain its stability throughout anticipated operating regimes of power-producing reactors. Candidate elements were assessed using Monte Carlo N-Particle (MCNP) analysis to determine uranium densities necessary to make the alloy an economically viable fuel compared to conventional fuel forms. Following neutronic considerations, materials property databases and empirical predictors were used to determine the compositions with a high potential to form a BCC solid solution alloy. The final four alloys were MoNbTaU 2 , MoNbTiU 2 , NbTaTiU 2 , and NbTaVU 2 , which were cast using arc melting of raw elemental foils and chunks. Characterization of the fabricated alloys included scanning electron microscopy, X-ray diffraction, energy dispersive X-ray spectroscopy, and transmission electron microscopy. The results showed a two-phase system with a U-rich matrix phase surrounding the refractory precipitates. The U phase was found to contain varying concentrations of the alloying elements and was a BCC γ-U phase. These results warrant further research to identify ideal compositions for use as an advanced alloy fuel.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1990

An x ray photoelectron spectroscopy study of Au(x)In(y) alloys

Four gold-indium alloys were studied by x ray photoelectron spectroscopy. The binding energies and intensity ratios of the Au 4f7/2 and In 3d5/2 core levels were determined for the bulk alloy compositions of Au(10 percent In), Au3In, AuIn, and AuIn2. These values were determined for the native oxides on the materials, for the surfaces prepared by ion bombardment to remove the oxide and for surfaces scraped in-situ with a ceramic tool to expose the bulk composition. These results furnish calibration values that allow determination of the composition of thin films of this alloy system. In addition the binding energies add to the data base for understanding the effect of alloying on core level binding energies. As an illustration, these results are used to determine the composition of a series of alloy films formed by incongruent evaporation of an alloy charge.

Jayne, Douglas T.↗
NASA NTRS1990

Real-time measurement of materials properties at high temperatures by laser produced plasmas

Determination of elemental composition and thermophysical properties of materials at high temperatures, as visualized in the context of containerless materials processing in a microgravity environment, presents a variety of unusual requirements owing to the thermal hazards and interferences from electromagnetic control fields. In addition, such information is intended for process control applications and thus the measurements must be real time in nature. A new technique is described which was developed for real time, in-situ determination of the elemental composition of molten metallic alloys such as specialty steel. The technique is based on time-resolved spectroscopy of a laser produced plasma (LPP) plume resulting from the interaction of a giant laser pulse with a material target. The sensitivity and precision were demonstrated to be comparable to, or better than, the conventional methods of analysis which are applicable only to post-mortem specimens sampled from a molten metal pool. The LPP technique can be applied widely to other materials composition analysis applications. The LPP technique is extremely information rich and therefore provides opportunities for extracting other physical properties in addition to the materials composition. The case in point is that it is possible to determine thermophysical properties of the target materials at high temperatures by monitoring generation and transport of acoustic pulses as well as a number of other fluid-dynamic processes triggered by the LPP event. By manipulation of the scaling properties of the laser-matter interaction, many different kinds of flow events, ranging from shock waves to surface waves to flow induced instabilities, can be generated in a controllable manner. Time-resolved detection of these events can lead to such thermophysical quantities as volume and shear viscosities, thermal conductivity, specific heat, mass density, and others.

Kim, Yong W.↗
NASA NTRS1994

Processing and Mechanical Properties of NiAl-Based In-Situ Composites

In-situ composites based on the NiAl-Cr eutectic system were successfully produced by containerless processing and evaluated. The NiAl-Cr alloys had a fibrous microstructure while the NiAl-(Cr,Mo) alloys containing 1 at. percent or more molybdenum exhibited a lamellar structure. The NiAl-28Cr-6Mo eutectic displays promising high temperature strength while still maintaining a reasonable room temperature fracture toughness when compared to other NiAl-based materials. The Laves phase NiAlTa was used to strengthen NiAl and very promising creep strengths were found for the directionally solidified NiAl-NiAlTa eutectic. The eutectic composition was found to be near NiAl-15.5Ta (at. percent) and well aligned microstructures were produced at this composition. An off-eutectic composition of NiAl-14.5Ta was also processed, consisting of NiAl dendrites surrounded by aligned eutectic regions. The room temperature toughness of these two phase alloys was similar to that of polycrystalline NiAl even with the presence of the brittle Laves phase NiAlTa. Polyphase in-situ composites were generated by directional solidification of ternary eutectics. The systems investigated were the Ni-Al-Ta-X (X=Cr, Mo, or V) alloys. Ternary eutectics were found in each of these systems and both the eutectic composition and temperature were determined. Of these ternary eutectics, the one in the NiAl-Ta-Cr system was found to be the most promising. The fracture toughness of the NiAl-(Cr,Al)NiTa-Cr eutectic was intermediate between those of the NiAl-NiAlTa eutectic and the NiAl-Cr eutectic. The creep strength of this ternary eutectic was similar to or greater than that of the NiAl-Cr eutectic.

Johnson, David Ray↗
NASA NTRS2005

Effects of Control Mode and R-Ratio on the Fatigue Behavior of a Metal Matrix Composite

Composite Because of their high specific stiffness and strength at elevated temperatures, continuously reinforced metal matrix composites (MMC's) are under consideration for a future generation of aeropropulsion systems. Since components in aeropropulsion systems experience substantial cyclic thermal and mechanical loads, the fatigue behavior of MMC's is of great interest. Almost without exception, previous investigations of the fatigue behavior of MMC's have been conducted in a tension-tension, load-controlled mode. This has been due to the fact that available material is typically less than 2.5-mm thick and, therefore, unable to withstand high compressive loads without buckling. Since one possible use of MMC's is in aircraft skins, this type of testing mode may be appropriate. However, unlike aircraft skins, most engine components are thick. In addition, the transient thermal gradients experienced in an aircraft engine will impose tension-compression loading on engine components, requiring designers to understand how the MMC will behave under fully reversed loading conditions. The increased thickness of the MMC may also affect the fatigue life. Traditionally, low-cycle fatigue (LCF) tests on MMC's have been performed in load control. For monolithic alloys, low-cycle fatigue tests are more typically performed in strain control. Two reasons justify this choice: (1) the critical volume from which cracks initiate and grow is generally small and elastically constrained by the larger surrounding volume of material, and (2) load-controlled, low-cycle fatigue tests of monolithics invariably lead to unconstrained ratcheting and localized necking--an undesired material response because the failure mechanism is far more severe than, and unrelated to, the fatigue mechanism being studied. It is unknown if this is the proper approach to composite testing. However, there is a lack of strain-controlled data on which to base any decisions. Consequently, this study addresses the isothermal, LCF behavior of a [0]_32 MMC tested under strain- and load-controlled conditions for both zero-tension and tension-compression loading conditions. These tests were run at 427 C on thick specimens of SiC-reinforced Ti-15-3. For the fully-reversed tests, no difference was observed in the lives between the load- and strain-controlled tests. However, for the zero-tension tests, the strain-controlled tests had longer lives by a factor of 3 in comparison to the load-controlled tests. This was due to the fact that under strain-control the specimens cyclically softened, reducing the cracking potential. In contrast, the load-controlled tests ratcheted toward larger tensile strains leading to an eventual overload of the fibers. Fatigue tests revealed that specimens tested under fully-reversed conditions had lives approximately an order of magnitude longer than for those specimens tested under zero tension. When examined on a strain-range basis, the fully reversed specimens had similar, but still shorter lives than those of the unreinforced matrix material. However, the composite had a strain limitation at short lives because of the limited strain capacity of the brittle ceramic fiber. The composite also suffered at very high lives because of the lack of an apparent fatigue limit in comparison to the unreinforced matrix. The value of adding fibers to the matrix is apparent when the fatigue lives are plotted as a function of stress range. Here, the composite is far superior to the unreinforced matrix because of the additional load-carrying capacity of the fibers.

Source record↗
NASA NTRS2023

Galvanic Protected Anode Materials for Molten Regolith Electrolysis

This effort aimed to explore the use of refractory alloys as long-lifetime electrode materials for use in a molten regolith electrolysis (MRE) reactor, a technology that can produce oxygen (O2) from regolith. To find a material capable of withstanding the high temperatures and corrosive nature of molten regolith, first-principles thermodynamic calculations were performed on platinum group metals in the presence of iron (Fe) and silicon (Si) to determine favorable compositions for resisting unwanted secondary phases that could form on the surface of the material. As a result of these first-principles calculations, the kinetic properties of elements such as aluminum (Al), Fe, and Si can be more easily derived, which would provide insight into the longevity of such a material when used in an MRE reactor. The effort funded by this CIF project mapped the entire phase diagram of platinum group metals, which is beneficial not only to MRE where high temperatures and molten material are present, but also aerospace applications like turbine materials, terrestrial metal processing techniques, and energy storage applications. This project narrowed a broad spectrum of refractory metals down to a small list of alloys that would be able to survive not only the high temperatures of an MRE reactor, but also the thermodynamic forces that would cause inferior alloys to form secondary phases, which would ultimately consume the electrodes of the reactor. This research needs to be followed up with experimental demonstrations of these alloys in an MRE environment.

Kevin Grossman↗
DOE OSTI2021

Fracture Toughness Characterization of Generation II FeCrAl Alloys after ~18 dpa Irradiation

FeCrAl alloys are promising candidate materials for the accident tolerant fuel (ATF) cladding applications due to their excellent corrosion resistance to the elevated temperature steam environment. Currently, the handbook on FeCrAl material properties contains only limited data regarding the fracture toughness properties of any FeCrAl alloy. This includes alloys currently under investigation within the Advanced Fuels Campaign (AFC) at Oak Ridge National Laboratory (ORNL). In this project, a series of irradiation capsules have been irradiated in the High Flux Isotope Reactor (HFIR) at ORNL with two Generation II FeCrAl candidate alloys, i.e., C06M and C36M, to assess the fracture response of these alloys after neutron irradiation. These alloys represent the “book-end” compositions for C26M, the alloy currently being developed as the leading candidate for LWR cladding. A total of six irradiation capsules were irradiated in HFIR at target temperatures of 200°C, 330°C, and 500°C up to target damage doses of 8 displacements per atom (dpa) and 16 dpa. These damage doses represent the expected middle and end of life damage levels for typical LWR cladding while the irradiation temperature regimes will provide insight into the role of varying microstructural features on the fracture toughness properties of neutron irradiated FeCrAl alloys. To date, irradiation of all capsules has been completed in HFIR. This report summarizes the latest results of microhardness and fracture toughness PIE for the 16 dpa capsules (FCAB2, FCAB4, and FCAB6), for which the measured irradiation conditions were: 204°C/17.6dpa, 343°C/18.3dpa, and 507°C/18.6dpa. The main conclusions of this study can be summarized as follows: 1) After the 204°C/17.6dpa irradiation, both C06M and C36M exhibited significant irradiation hardening and embrittlement 2) After the 343°C/18.3dpa irradiation, both C06M and C36M exhibited small irradiation hardening without irradiation embrittlement 3) After the 507°C/18.6dpa irradiation, both C06M and C36M exhibited irradiation softening without irradiation embrittlement 4) Comparing the microhardness and Master Curve reference temperature T 0q before and after neutron irradiation, we did not observe a linear correlation between the two parameters for both C06M and C36M. This should be mainly due to a flat response of the Master Curve reference temperature T 0q to the irradiations at 166-204°C and 315-343°C ranges 5) C06M showed a lower T 0q , meaning better toughness, than C36M at the unirradiated condition and such trend was kept even after neutron irradiation except for the 166-204°C irradiation where both materials had similar T 0q . 6) In terms of hardening and embrittlement, the irradiation effect on both C06M and C36M appeared to saturate after an irradiation dose of 7 dpa.

36 MATERIALS SCIENCE↗
NASA NTRS1995

NASA-UVA Light Aerospace Alloy and Structures Technology program (LA2ST)

The objective of the LA2ST Program is to conduct interdisciplinary graduate student research on the performance of next generation, light-weight aerospace alloys, composites, and thermal gradient structures in collaboration with NASA-Langley researchers. The general aim is to produce relevant data and basic understanding of material mechanical response, environment/corrosion behavior, and microstructure; new monolithic and composite alloys; advanced processing methods; new solid and fluid mechanics analyses; measurement and modeling advances; and a pool of educated students for aerospace technologies. Specific technical objectives are presented for each of the following research projects: time-temperature dependent fracture in advanced wrought ingot metallurgy, and spray deposited aluminum alloys; cryogenic temperature effects on the deformation and fracture of Al-Li-Cu-In alloys; effects of aging and temperature on the ductile fracture of AA2095 and AA2195; mechanisms of localized corrosion in alloys 2090 and 2095; hydrogen interactions in aluminum-lithium alloys 2090 and selected model alloys; mechanisms of deformation and fracture in high strength titanium alloys (effects of temperature and hydrogen and effects of temperature and microstructure); evaluations of wide-panel aluminum alloy extrusions; Al-Si-Ge alloy development; effects of texture and precipitates on mechanical property anisotropy of Al-Cu-Mg-X alloys; damage evolution in polymeric composites; and environmental effects in fatigue life prediction - modeling crack propagation in light aerospace alloys.

Starke, Edgar A., Jr.↗
DOE OSTI2020

4D Printing of Stretchable Supercapacitors via Hybrid Composite Materials

Stretchable supercapacitors (SCs) have attracted significant attention in developing power-independent stretchable electronic systems due to their intrinsic energy storage function and unique mechanical properties. Most current SCs are generally limited by their low stretchability, complicated fabrication process, and insufficient performance and robustness. This study presents a facile method to fabricate arbitrary-shaped stretchable electrodes via 4D printing of conductive composite from reduced graphene oxide, carbon nanotube, and poly(3,4-ethylenedioxythiophene) polystyrene sulfonate. The electrode patterns of an arbitrary shape can be deposited onto prestretched substrates by aerosol-jet printing, then self-organized origami (ridge) patterns are generated after releasing the substrates from holding stretchers due to the mismatched strains. The stretchable electrodes demonstrate superior mechanical robustness and stretchability without sacrificing its outstanding electrochemical performance. The symmetric SC prototype possesses a gravimetric capacitance of ≈21.7 F g -1 at a current density of 0.5 A g -1 and a capacitance retention of ≈85.8% from 0.5 to 5 A g -1 . A SC array with arbitrary-shaped electrodes is also fabricated and connected in series to power light-emitting diode patterns for large-scale applications. Finally, the proposed method paves avenues for scalable manufacturing of future energy-storage devices with controlled extensibility and high electrochemical performance.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Scale-up of Next Generation Nano-Enhanced Composite Materials for Longer Lasting Consumer Goods

The objective for this project was to create an industrial-scale manufacturing operation for Vertically Aligned Carbon Nanotube Forests (VACNTs), which make up N12 Technologies’ (N12) NanoStitch® product, a prepreg additive that makes advanced composites tougher, lighter, and more durable. This was achieved using University of Dayton Research Institute’s (UDRI) 60-inch Nano Adaptive Hybrid Fabric (NAHF-X) reactor system. N12 had a unique and effective nanomaterial-based product that they were manufacturing on small-scale 1-inch wide substrate machines in Boston, MA. UDRI had a large-scale 60-inch wide nanomaterial growth reactor available for scaling up 2nd party products in Dayton, OH. Thanks to the successful cooperation between both parties, this project resulted in the world’s first industrial-scale continuous VACNT film pilot plant in Dayton, OH with an increase in VACNT supply production rate of >10X. This scale up enabled market validation via testing programs and pilot manufacturing operations with a number of customers.

36 MATERIALS SCIENCE↗
NASA NTRS1957

Influence of Crucible Materials on High-temperature Properties of Vacuum-melted Nickel-chromium-cobalt Alloy

A study of the effect of induction-vacuum-melting procedure on the high-temperature properties of a titanium-and-aluminum-hardened nickel-base alloy revealed that a major variable was the type of ceramic used as a crucible. Reactions between the melt and magnesia or zirconia crucibles apparently increased high-temperature properties by introducing small amounts of boron or zirconium into the melts. Heats melted in alumina crucibles had relatively low rupture life and ductility at 1,600 F and cracked during hot-working as a result of deriving no boron or zirconium from the crucible.

MATERIALS, PROPERTIES - STRESS-RUPTURE↗