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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Calculated solvent reorganization entropies, free energies, and fluctuations of the energy gaps for intramolecular electron transfer and excitation of the solvatochromic dye B30

Intramolecular electron transfer between two biphenyl groups linked by an androstane spacer and excitation of the pyridinium-N-phenolate betaine dye B30 to the first excited singlet state are studied by quantum/classical molecular-dynamics simulations at temperatures between 150 and 300 K in solvents with a range of polarities. Temperature dependences of the solvent reorganization energies, free energies, entropies, and the inhomogeneous broadening of B30’s absorption band are examined. The variances of fluctuations of the energy gap between the reactant and product states do not have the direct proportionality to temperature that often is assumed to hold. An explanation for the observations is suggested.

Chemistry↗
DOE OSTI2023

New High-Entropy Perovskite Oxides with Increased Reducibility and Stability for Thermochemical Hydrogen Generation

This project aims to design, synthesize, and test a transformative class of High-Entropy Perovskite Oxides (HEPOs) as redox oxides to enable thermochemical hydrogen generation with improved stability, kinetics, and efficiency. These developed HEPOs are expected to demonstrate improved kinetics with oxygen surface exchange coefficient ( k > 7.5×10 -4 cm/s) in Budget Period (BP) 1, retain its structural stability in a broad range of oxygen non-stoichiometry (Δδ > 0.15) at a low operating reduction temperature of T red < 1400°C in BP 2, and deliver a H 2 yield of over 400 µmol per gram of oxide and high stability with less than 20% degradation after at least 50 cycles in BP 3. This project is feasible due to the unique thermodynamic properties (simultaneously increased reducibility and phase stability) and kinetic characters (stability against particle coarsening and potentially enhanced oxygen transport and surface reaction kinetics) of such HEPOs, and it is enabled by a unique active learning computational design approach. Computational studies have been conducted to investigate the oxygen vacancy formation in complex perovskite systems. * Accurate prediction of V O .. concentration with disordered A-site cations in Fe-based high-entropy perovskite oxides * Combined MC/DFT computation elucidates the mechanism of Co preference on the redox due to the strain introduced by local distortion. In this project, we explored a large number (~150) of perovskite compositions, which are listed in Tables 2 – 4). * All perovskite specimens have been synthesized through a high-throughput high-energy ball milling process, followed by the conventional sintering process. * XRD, SEM/EDS and TGA were performed to confirm the crystal structure, phase homogeneity and oxygen non-stoichiometry for compositionally complex perovskite oxides (CCPOs). * 110 compositions show single-phase from XRD * Unusual aliovalent doping effects in medium-entropy perovskite compositions. * V-shape relation between Δδ vs. x (La 1-x Sr x )(Mn 1/3 Fe 1/3 Ti 1/3 )O 3 * The highest reported hydrogen production for the CCPOs made in this project ( T re = 1350 ºC 30 min, T Ox = 1100 ºC 30 min) * B-site mixing (La 0.8 Sr 0.2 )(Mn 0.2 Fe 0.2 Co 0.4 Al 0.2 )O 3 : 89.97 ± 2.73 mmol H2 /mol oxide (395 ± 10 μmol/g oxide ) (i) No phase transformation during reactions when Co molar ratio is less than 61% (ii) Balance between intrinsic kinetics (oxygen surface exchange) and thermodynamics (oxygen non-stoichiometry) (iii) Preference of Co identified by in-situ XPS * A-site mixing (La 1/6 Pr 1/6 Nd 1/6 Gd 1/6 Ba 1/6 Sr1/6)MnO 3 : 98.48 mmol H2 /mol oxid e (~415 μmol/g oxide )

08 HYDROGEN↗
DOE OSTI2022

Long-Term Creep Behavior of a CoCrFeNi Medium-Entropy Alloy

We report that current research shows that high-entropy alloys (HEAs) can offer superior oxidation resistance compared to more traditional austenitic stainless steels with equivalent tensile mechanical performance. While many reports have been published on creep of CoCrFeNiMn, few focus on the CoCrFeNi family of low to medium entropy alloys. In this manuscript, uniaxial tensile creep test results for more than 46,000 accumulated hours are presented on the equiatomic CoCrFeNi alloy. The alloy was manufactured at NETL using a vacuum induction melt solidification approach with a computationally designed homogenization cycle. After completing the homogenization cycle, the ingot was first hot forged and then hot rolled into 10 mm thick plate, a product form that is relevant to many industries. Creep tests were performed in the temperature range of 600-650 °C using applied stresses from 120 to 189 MPa. This study builds upon previous results on the CoCrFeNiMn family of high-entropy alloys and offers a modicum of clarification about performance compared to small button melts by using ASTM standard test procedures and mechanical test specimens. The apparent creep activation energy and creep stress exponent were similar to those for CoCrFe medium-entropy and CoCrFeNiMn high-entropy alloys. The post-test creep microstructure showed some Cr segregation, which has also been noted for other CoCrFe alloys. The CoCrFeNi alloy also presents a double minimum or two minimum creep rate phenomena.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Entanglement and many-body effects in collective neutrino oscillations

Collective neutrino oscillations play a crucial role in transporting lepton flavor in astrophysical settings, such as supernovae, where the neutrino density is large. In this regime, neutrino-neutrino interactions are important and simulations in the mean-field approximation show evidence for collective oscillations occurring at timescales much shorter than those associated with vacuum oscillations. In this work, we study the out-of-equilibrium dynamics of a corresponding spin model using matrix product states and show how collective bipolar oscillations can be triggered by many-body correlations if appropriate initial conditions are present. We find entanglement entropies scaling at most logarithmically in the system size suggesting that classical tensor network methods could be efficient in describing collective neutrino dynamics more generally. These observation provide a clear path forward, not only to increase the accuracy of current simulations, but also to elucidate the mechanism behind collective flavor oscillations without resorting to the mean-field approximation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

LASSO for CALPHAD Model Selection Enables Data-Efficient Thermodynamic Modeling: An Application in Thermochemical Hydrogen Production Materials

Phenomenological CALPHAD (CALculation of PHAse Diagrams) models, widely used for multicomponent materials, often contain a considerable number of parameters and require fitting using data from a relatively small number of experimental measurements or theoretical calculations. Sometimes these parameters are introduced for the purpose of improving model fits but without clear physical justification, which leads to overparametrized models with poor generalization performance. Automated approaches for optimal model selection based on the available data therefore become critical. Here, in this work, a least absolute shrinkage and selection operator (LASSO)-based approach is developed for model selection by leveraging the linearity of the CALPHAD model with respect to its parameters to convert the model selection and fitting to a LASSO minimization problem. We demonstrate its utility for thermodynamic modeling of thermochemical hydrogen (TCH) production materials using lanthanum strontium manganite (LSM) as an example. Various TCH-relevant properties, including oxygen stoichiometry as a function of oxygen partial pressure, enthalpy of reduction, and entropy of reduction, are successfully predicted with reasonable accuracy using a minimal set of model parameters. Importantly, the model selection and fitting involve minimal human decision; it can therefore be applied to high-throughput DFT defect calculations and yield efficient workflows for TCH material modeling and optimization.

CALPHAD↗
DOE OSTI2022

Optimization of artificial viscosity in production codes based on Gaussian Regression surrogate models

To accurately model flows with shock waves using staggered-grid Lagrangian hydrodynamics, artificial viscosity has to be introduced to convert kinetic energy into internal energy, thereby increasing the entropy across shocks. Determining the appropriate strength of the artificial viscosity is an art and strongly depends on the particular problem and experience of the researcher. The objective of this study is to pose the problem of finding the appropriate strength of artificial viscosity as an optimization problem and solve this problem using machine learning (ML) tools, specifically using surrogate models based on Gaussian Process regression and Bayesian analysis. We describe the optimization method and discuss various practical details of its implementation. The shock-containing problems for which we apply this method all have been implemented in the LANL code FLAG. First, we apply ML to find optimal values to isolated shock problems of different strengths. Second, we apply ML to optimize viscosity for a 1D propagating detonation problem based on Zel’dovich-von Neumann-Doring (ZND) detonation theory using a reactive burn model. We compare results for default (currently used values in FLAG) and optimized values of artificial viscosity for these problems demonstrating the potential for significant improvement in the accuracy of computations.

42 ENGINEERING↗
DOE OSTI2024

Impact of Synthetic Parameters on Structure and Electrochemistry of High-Entropy Layered Oxide LiNi 0.2 Co 0.2 Mn 0.2 Al 0.2 Fe 0.2 O 2

Here, this study explored a high-entropy layered oxide (HELO), LiNi 0.2 Co 0.2 Mn 0.2 Al 0.2 Fe 0.2 O 2 , prepared by coprecipitation followed by heat treatment. Coprecipitation yielded a kinetically favored product, and the subsequent heat treatment under various temperatures and times allowed tuning the material toward more thermodynamically favored structures. Refinement of X-ray powder diffraction (XRD) revealed that after 450 °C treatment, ~12% of the Ni 2+ in the structure was located within the lithium cation layer. After heat treatment at 600, 700, and 800 °C, there was a continued decrease of Ni 2+ in the lithium cation layer to 9.3, 6.3, and 3.7%, respectively. Longer heat treatment times at 800 °C decreased the level to 2.5%. Electrochemical behavior was evaluated by cyclic voltammetry, galvanostatic cycling, rate capability testing, and electrochemical impedance spectroscopy, where increased loaded voltage, functional capacity, rate capability, and decreased impedance were observed for samples treated at higher temperatures with lower cation mixing. X-ray absorption near edge spectroscopy (XANES) data indicated that the redox activity of Ni and Co was dominant in the electrochemistry, while the participation of Mn or Fe was minimal. The level of Ni oxidation state change between charge and discharge related to the heat treatment temperature where the samples with high cation mixing showed lower capacity consistent with some Ni 3+ in the transition metal layer inaccessible for electron transfer. Longer heat treatment times at 800 °C did not continue to provide a benefit in electrochemical function even with some additional reduction in cation mixing.

25 ENERGY STORAGE↗
DOE OSTI2022

Product specific thermal degradation kinetics of bisphenol F epoxy in inert and oxidative atmospheres using evolved gas analysis–mass spectrometry

Knowledge of the degradation kinetics for polymer materials is important for understanding thermal stability. In this study, evolved gas analysis–mass spectrometry and pyrolysis gas-chromatography-mass spectrometry were evaluated for the potential to deliver additional insight into thermal degradation kinetics of diglycidal ether of bisphenol F (DGEBF) epoxy thermoset under inert and oxidative atmospheres. Degradation products of selected precursor ions were evaluated for their uniqueness to the specific precursor using extracted ion thermographs. Unique mass peaks, solely attributed to a single reaction pathway of a specific product, were determined from extracted ion thermographs and used to determine both activation energy (E a ) and pre-exponential factors for the specific primary reaction pathways. These primary reaction pathways for DGEBF epoxy degradation were then evaluated in the context of transition state theory (TST) and related transition state enthalpies (ΔH ‡ ) and entropies (ΔS ‡ ) of activation to further elucidate the degradation process. It was determined under pyrolysis conditions, as suggested by the E a , the formation of bisphenol F monomer was the rate-limiting step toward the formation of xanthene and phenol. In contrast, under thermo-oxidative conditions, reactions involving oxygen containing species were identified as the rate-limiting step for all observed products based on the large negative ΔS ‡ calculated from TST. This work demonstrates a powerful combination of technique and theory that can provide new insight into the degradation of polymer materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

High entropy alloys as catalysts: A focused review

A brief literature review of recent experimental and computational efforts on the use of high entropy alloys (HEAs) as catalysts is presented, while also sharing some perspectives and future insights. To fully broach the vast compositional possibilities of HEA materials, integrating computational modeling with high-throughput experimental synthesis and validation is necessary to accelerate their design and development. Once identified, specific HEAs can be a class of materials for the next generation of catalysts when addressing global challenges related to energy independence, commodity chemical production, environmental remediation, abating emissions, and modernized domestic supply chain resilience.

42 - ENGINEERING↗
DOE OSTI2020

Formation of Phenanthrene via Recombination of Indenyl and Cyclopentadienyl Radicals: A Theoretical Study

This work presents quantum chemical G3(MP2,CC)//B2PLYPD3/6-311G(d,p) calculations of the potential energy surface for the indenyl (C 9 H 7 ) + cyclopentadienyl (C 5 H 5 ) reaction followed by unimolecular decomposition of the C 14 H 11 radicals formed as the primary products, as well as the Rice–Ramsperger–Kassel–Marcus master equation (RRKM-ME) calculations to predict temperature- and pressure-dependent reaction rate constants and product branching ratios. The reaction begins with the barrierless recombination of indenyl and cyclopentadienyl forming a C 14 H 12 molecule with a new C–C bond connecting two five-membered rings, which subsequently dissociates to C 14 H 11 radicals by H losses. The primary products of the C 9 H 7 + C 5 H 5 → C 14 H 11 + H reaction can directly decompose by another H loss to benzofulvalene, and this pathway is most favorable in terms of the entropy factor and hence is preferable at higher temperatures. Otherwise, the initial C 14 H 11 isomers can undergo significant structural rearrangements before eliminating an H atom and producing phenanthrene, anthracene, or benzoazulenes, among which the formation of phenanthrene via the “spiran” pathway is clearly preferred. The calculated barriers along the computed favorable dissociation pathways are relatively low, in the ~30–40 kcal/mol range, making the C 14 H 11 radicals unstable at temperatures above 1000–1250 K at 1 atm. The results of RRKM-ME calculations show that, under typical combustion conditions, the decomposition of the C 14 H 11 radicals predominantly leads to benzofulvalene. However, the latter can be rapidly converted to phenanthrene via H-assisted isomerization with the rate constant for the benzofulvalene + H → phenanthrene + H reaction being close to 10 –11 cm 3 molecule –1 s –1 at 1000–1500 K and 1 atm. Here, the results provide further support for the hypothesis that recombination of two π radicals containing five-membered rings can lead to a growth of PAH with the formation of two fused six-membered rings, but the reaction mechanism may not be direct and is likely to involve two consecutive H atom losses leading to a fulvalene-like product, with subsequent H-assisted isomerization of the latter to a benzenoid PAH.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Deforestation reshapes land-surface energy-flux partitioning

Land-use and land-cover change significantly modify local land-surface characteristics and water/energy exchanges, which can lead to atmospheric circulation and regional climate changes. In particular, deforestation accounts for a large portion of global land-use changes, which transforms forests into other land cover types, such as croplands and grazing lands. Many previous efforts have focused on observing and modeling land–atmosphere–water/energy fluxes to investigate land–atmosphere coupling induced by deforestation. However, interpreting land–atmosphere–water/energy-flux responses to deforestation is often complicated by the concurrent impacts from shifts in land-surface properties versus background atmospheric forcings. In this study, we used 29 paired FLUXNET sites, to improve understanding of how deforested land surfaces drive changes in surface-energy-flux partitioning. Each paired sites included an intact forested and non-forested site that had similar background climate. We employed transfer entropy, a method based on information theory, to diagnose directional controls between coupling variables, and identify nonlinear cause–effect relationships. Transfer entropy is a powerful tool to detective causal relationships in nonlinear and asynchronous systems. The paired eddy covariance flux measurements showed consistent and strong information flows from vegetation activity (gross primary productivity (GPP)) and physical climate (e.g. shortwave radiation, air temperature) to evaporative fraction (EF) over both non-forested and forested land surfaces. More importantly, the information transfers from radiation, precipitation, and GPP to EF were significantly reduced at non-forested sites, compared to forested sites. We then applied these observationally constrained metrics as benchmarks to evaluate the Energy Exascale Earth System Model (E3SM) land model (ELM). ELM predicted vegetation controls on EF relatively well, but underpredicted climate factors on EF, indicating model deficiencies in describing the relationships between atmospheric state and surface fluxes. Moreover, changes in controls on surface energy flux partitioning due to deforestation were not detected in the model. We highlight the need for benchmarking model simulated surface-energy fluxes and the corresponding causal relationships against those of observations, to improve our understanding of model predictability on how deforestation reshapes land surface energy fluxes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Redox Defect Thermochemistry of FeAl 2 O 4 Hercynite in Water Splitting from First-Principles Methods

Solar thermochemical hydrogen (STCH) production is a promising route to produce fuels from sunlight via high-temperature water splitting. However, efficient and technologically viable implementations of this process only allow a narrow window of thermodynamic boundary conditions that can be used to cycle the system, thus limiting the design space for suitable metal oxide redox mediators. An oxygen defect redox mechanism can contribute a favorable reduction entropy to expand this window, and computational evaluation of materials with high oxygen defect entropies could play a pivotal role in guiding the discovery and design of suitable oxides. This study employs first-principles calculations to investigate the redox mediating defect mechanism of the STCH candidate material, hercynite (FeAl 2 O 4 ). We compare the results of total energy calculations from density functional theory (DFT) with beyond-DFT approaches, including hybrid functionals and the random phase approximation, which are among the most advanced methods currently feasible for supercell defect calculations. Using the predicted formation energies, we perform thermodynamic modeling of FeAl2O4 reduction and oxidation via free energy minimization that incorporates ideal gas, configurational, and vibrational entropy contributions evaluated within the quasi-harmonic approximation. Special attention is devoted to understanding interactions among co-existing defects, such as the association of pairs and complexes of O vacancies and cation antisite defects, and the effect of mutually compensating defect charges. Our results corroborate the notion that the details of defect interactions can be decisive for the viability of hydrogen production within the desirable STCH process window.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Ancillary Steric Effects on the Activation of SiH Bonds in Arylsilazido Rare-Earth Compounds

Three new hydridosilazido ligands, –N(SiHMe 2 )Aryl (Aryl = Ph, 2,6-C 6 Me 2 H 3 (dmp), 2,6-C 6 iPr 2 H 3 (dipp)) and their rare-earth complexes Ln{N(SiHMe 2 )Aryl} 3 (THF) n (Ln = Sc, Y, Lu; Aryl = Ph, n = 2; Aryl = dmp, n = 1; Aryl = dipp, n = 0) were synthesized to study the relationships among ligand steric properties, secondary Ln←H–Si bonding, and the reactivity of amide and SiH groups. In these compounds, the steric encumbrance of the aryl group was systematically increased from phenyl to 2,6-dimethylphenyl to 2,6-diisopropylphenyl. NMR, IR, and X-ray diffraction studies of the complexes characterize the number of secondary interactions and additional THF ligands coordinated to the rare-earth centers. The complexes with the smallest phenylsilazido ligands, Ln{N(SiHMe 2 )Ph} 3 (THF) 2 , contain features associated with three nonbridging 2-center-2-electron (2c-2e) Si–H bonds. Characterization of intermediate-sized Ln{N(SiHMe 2 )dmp} 3 THF reveals three and two Ln←H–Si interactions for yttrium and lutetium analogues, respectively, with both metals having one coordinated THF per complex. Ln{N(SiHMe 2 )dipp} 3 is formed solvent-free, and all three ligands adopt Ln←H–Si bonding modes. The reaction between Ln{N(SiHMe 2 )dipp} 3 and ketones provides the hydrosilylated product via addition of C=O and Si–H bonds, which occurs rapidly even at low temperature. Furthermore, this reaction is proposed to occur through an associative mechanism on the basis of negative activation entropy measured for substitution of pyridine in Ln{N(SiHMe 2 )dipp} 3 ·NC 5 H 5 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Structured sequences emerge from random pool when replicated by templated ligation

The central question in the origin of life is to understand how structure can emerge from randomness. The Eigen theory of replication states, for sequences that are copied one base at a time, that the replication fidelity has to surpass an error threshold to avoid that replicated specific sequences become random because of the incorporated replication errors [M. Eigen, Naturwissenschaften 58 (10), 465–523 (1971)]. Here, we showed that linking short oligomers from a random sequence pool in a templated ligation reaction reduced the sequence space of product strands. We started from 12-mer oligonucleotides with two bases in all possible combinations and triggered enzymatic ligation under temperature cycles. Surprisingly, we found the robust creation of long, highly structured sequences with low entropy. At the ligation site, complementary and alternating sequence patterns developed. However, between the ligation sites, we found either an A-rich or a T-rich sequence within a single oligonucleotide. Our modeling suggests that avoidance of hairpins was the likely cause for these two complementary sequence pools. What emerged was a network of complementary sequences that acted both as templates and substrates of the reaction. This self-selecting ligation reaction could be restarted by only a few majority sequences. The findings showed that replication by random templated ligation from a random sequence input will lead to a highly structured, long, and nonrandom sequence pool. This is a favorable starting point for a subsequent Darwinian evolution searching for higher catalytic functions in an RNA world scenario.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Predicting Thermochemical Equilibria with Interacting Defects: Sr 1 − x Ce x Mn O 3 − δ Alloys for Water Splitting

Solar thermochemical hydrogen is one of the few potential routes towards direct fuel production from renewable energy sources, but the thermodynamic boundary conditions for efficient and economic energy conversion are challenging. Success or failure of a given oxide working material depends on the subtle balance between enthalpy and entropy contributions in the redox processes. Developing a mechanistic understanding of the behavior of materials on the basis of atomistic models and first-principles calculations is an important part of advancing the technology. One challenge is to quantitatively predict thermochemical equilibria at high concentrations when the redox-active defects start to interact with each other, thereby impeding the formation of additional defects. This problem is of more general importance to applications that rely on high levels of off-stoichiometry or doping, including, for example, batteries, thermoelectrics, and ceramic fuel cells. To account for such repulsive defect interactions, we introduce a statistical mechanics approach, defining an expression for the free energy of defect interaction based on limited sampling of defect configurations in density functional theory supercell calculations. The parameterization of this energy contribution as a function of defect concentration and temperature allows on-the-fly simulation of thermochemical equilibria. The approach consistently incorporates finite temperature effects by including the leading contributions to the temperature-dependent free energy for the case at hand, i.e., the ideal gas and configurational enthalpies and entropies. We demonstrate the capability and utility of the approach by simulating the water splitting redox processes for Sr 1 − x Ce x Mn O 3 − δ alloys. Published by the American Physical Society 2024

08 HYDROGEN↗
DOE OSTI2020

Favorable Redox Thermodynamics of SrTi 0.5 Mn 0.5 O 3–δ in Solar Thermochemical Water Splitting

Two-step, solar thermochemical splitting of water using nonstoichiometric redox-active metal oxides has emerged as an intriguing approach for large-scale hydrogen production. Perovskites have been proposed as alternatives to state-of-the-art fluorite CeO 2–δ because of their potential for lowering reduction temperature while maintaining high fuel productivity. Guided by computational insights, we explore the thermodynamic properties and water splitting efficacy of the cubic perovskite SrTi 0.5 Mn 0.5 O 3–δ (STM55). Thermogravimetric analysis is performed under controlled oxygen partial pressures (pO 2 ) and temperatures up to 1500 °C, from which both the enthalpy and entropy of reduction as a function of oxygen nonstoichiometry are determined. STM55 provides an attractive combination of moderate enthalpy, 200–250 kJ (mol-O) –1 , and high entropy, with unusual δ dependence. Using a water splitting cycle in which the material is thermally reduced at 1350 °C (pO 2 , ~10 –5 atm) and subsequently exposed to steam at 1100 °C (steam partial pressure of pH 2 O = 0.4 atm), we demonstrate a hydrogen yield of 7.4 mL g –1 . Through both half-cycles, the material remains largely in quasi-equilibrium with the gas phase, as reflected in the agreement of the measured data with predicted profiles based on the thermodynamic data. This behavior indicates rapid surface and bulk diffusion kinetics. Cyclic operation showed the material to be free of degradation and always resulted in a 2:1 yield of H 2 /O 2 . Altogether, STM55 provides outstanding performance characteristics for thermochemical hydrogen production.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A laser ultrasonics-based approach for rapid screening of high entropy alloys

The primary objective of this seed project is to develop a laser ultrasonics-based characterization methodology for rapid metallic materials design and discovery via in situ determination of phases, microstructures and elastic properties with respect to temperature. Ultrasonic waves are strongly affected by material microstructure, and therefore, serve as a facile means to probe elastic properties, phase content and their size distributions and volume fractions. In this study, a laser ultrasonic technique will be used to systematically study the evolution of properties in a set of interrelated simple binary alloys and high entropy alloys (HEA). Phase transformations and microstructural changes inferred from the ultrasonic signals will be correlated with electron microscopy data and predictions using calculations of phase diagrams (CALPHAD). The non-contact and non-destructive ultrasonic testing approach developed in this study could overcome several limitations associated with current material characterization methods for materials discovery. It is expected that the products of the proposed work will be utilized to evaluate novel graded composition HEAs currently being developed at the Idaho National Laboratory (INL) using advanced manufacturing methods based on direct energy deposition and spark plasma sintering processes, and contribute to accelerate the discovery of HEAs.

36 MATERIALS SCIENCE↗