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DOE OSTI2024

A Case Study of Multimodal, Multi-institutional Data Management for the Combinatorial Materials Science Community

Although the convergence of high-performance computing, automation, and machine learning has significantly altered the materials design timeline, transformative advances in functional materials and acceleration of their design will require addressing the deficiencies that currently exist in materials informatics, particularly a lack of standardized experimental data management. The challenges associated with experimental data management are especially true for combinatorial materials science, where advancements in automation of experimental workflows have produced datasets that are often too large and too complex for human reasoning. The data management challenge is further compounded by the multimodal and multi-institutional nature of these datasets, as they tend to be distributed across multiple institutions and can vary substantially in format, size, and content. Furthermore, modern materials engineering requires the tuning of not only composition but also of phase and microstructure to elucidate processing–structure–property–performance relationships. To adequately map a materials design space from such datasets, an ideal materials data infrastructure would contain data and metadata describing (i) synthesis and processing conditions, (ii) characterization results, and (iii) property and performance measurements. In this work, we present a case study for the low-barrier development of such a dashboard that enables standardized organization, analysis, and visualization of a large data lake consisting of combinatorial datasets of synthesis and processing conditions, X-ray diffraction patterns, and materials property measurements generated at several different institutions. While this dashboard was developed specifically for data-driven thermoelectric materials discovery, we envision the adaptation of this prototype to other materials applications, and, more ambitiously, future integration into an all-encompassing materials data management infrastructure.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Densification and microstructure features of lithium hydride fabrication

The manufacturing of lithium hydride (LiH) utilizing uniaxial pressing, which offers fabrication with tailorable properties via microstructure control, can lead to the expansion in application of LiH while bypassing the challenges presented by historical casting manufacturing techniques. Through control of consolidation conditions such as pressure, temperature, dwell time and powder load, the presented work highlights the densification of LiH, with an emphasis on quantifying oxygen content, for applications requiring a specific density range necessary for optimized material performance. Karl Fischer Titration and X-ray Diffraction proved useful in determining oxygen and phase content while Computed Tomography and Scanning Electron Microscopy provided structural analysis. The temperature dependent densification of LiH fit with an Arrhenius term resulted in an activation energy of 21.2 kJ/mol. Images of fractured surfaces of LiH pressed at 500 °C revealed drastic grain coarsening, aided by the presence of oxygen impurities.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Fabrication of yttrium hydride for high-temperature moderator application

We report given the superior thermal stability and highly attainable hydrogen density, yttrium hydride is an excellent high-temperature moderator material in advanced thermal neutron spectrum reactors that require small core volumes. Large-scale, crack-free, bulk yttrium hydride is in high demand; however, fabrication of yttrium hydride is challenging and has not been demonstrated for nearly half century. The associated challenges are discussed herein. In response to these challenges, a hydriding system was designed and constructed at Oak Ridge National Laboratory and was used to successfully fabricate crack-free yttrium hydride in complex geometries at large scales. This was accomplished by precisely controlling the hydrogen’s partial pressure and the retort temperature, which was informed by the well-established thermodynamic properties of the binary H–Y system. Hydrogen content in as-fabricated hydride was determined by weight change, an approach which was considered reliable based on the use of ultra–high-purity yttrium, the absence of oxide phases up to levels detectable using x-ray diffraction (XRD), and the significant weight gain. Hydrogen distribution along one yttrium hydride rod was evaluated with XRD analysis on materials extracted from different locations on the rod. The results indicated a relatively homogeneous hydrogen distribution along the hydride rod, with <3% uncertainty in the fraction of the δ-phase hydride. In addition, significant efforts are being dedicated to establish a complete database summarizing the thermomechanical and physical properties of as-fabricated yttrium hydride and the irradiation response to facilitate its deployment as a high-temperature moderator in advanced nuclear reactors.

36 MATERIALS SCIENCE↗

DOE OSTI2025

A systematic exploration of the hydrolysis products of the uranium trioxide polymorphs and their optical vibrational spectra

Study of the uranium trioxide (UO 3 )-water system is complex with inconclusive results and limited details in the literature. The UO 3 system is home to at least seven structural polymorphs and an amorphous phase. The proposed hydrolysis products of UO 3 are just as numerous, yet investigations of these alteration products are sporadic and generally antiquated, thus requiring systematic investigations. Recent developments in the understanding of UO 3 phase space, aided by improvements in analytical and computational techniques, necessitate more modern investigations into the uranyl hydroxide family and their naturally occurring mineral counterparts. We present findings from a systematic investigation of the products formed via hydrothermal reactions of common UO 3 polymorphs and discuss how the equatorial coordination of the uranyl/uranyl-like ions within the UO 3 precursors leads to differences in the optical vibrational spectra of the resulting hydrolysis products. The hypo-stochiometric nature of α-UO 2 (OH) 2 allows for the formation of multiple unique uranyl sites and a distortion of the unit cell to a lower symmetry. This study provides, for the first time, an analysis of β-UO 2 (OH) 2 using modern techniques and instrumentation (Raman/infrared spectroscopy and powder x-ray diffraction) and lays a foundation for future time-dependent investigations into the structural dependence of the hydrolysis kinetics of the UO 3 phases. In conclusion, given the prevalence of UO 3 at both ends of the nuclear fuel cycle, an understanding of its behavior with water has applications ranging from nuclear forensics to waste management and environmental transport.

Uranium trioxide↗

DOE OSTI2021

Cs absorption capacity and selectivity of crystalline and amorphous Hf and Zr phosphates

Removal of radioactive Cs from sodium-rich solutions is a technical challenge that goes back to post World War II nuclear waste storage and treatment; and interest in this topic was reinvigorated by the Fukushima-Daiichi nuclear power plant disaster, 10 years ago. Since the 1960's there has been considerable focus on layered Zr phosphates as robust inorganic sorbents for separation of radionuclides such as Cs. Here we present synthesis and characterization, and direct comparison of Cs sorption capacity and selectivity of four related materials: 1) crystalline α-Zr phosphate and α-Hf phosphate, and 2) amorphous analogues of these. Powder X-ray diffraction, thermogravimetry, solid-state 31P magic angle spinning nuclear magnetic resonance (MAS-NMR) spectroscopy, and compositional analysis (inductively coupled plasma optical emission spectroscopy and mass spectroscopy, ICP OES and ICP MS) provided formulae; respectively M(HPO4)2∙1H2O and M(HPO4)2∙4H2O (M = Hf, Zr) for crystalline and amorphous analogues. Maximum Cs loading, competitive Cs-Na selectivity and maximum Cs-Na loading followed by the above characterizations plus 133Cs MAS-NMR spectroscopy revealed that amorphous analogues are considerably better Cs-sorbents (based on maximum Cs-loading and selectivity over Na) than the well-studied crystalline Zr-analogue. Additionally, crystalline α-Hf phosphate is better Cs-sorbent than crystalline α-Zr phosphate. All these studies consistently show that Hf phosphate is less crystallize than Zr phosphate, when obtained under similar or identical synthesis conditions. We attribute this to lower solubility of Hf phosphate compared to Zr phosphate, preventing ‘defect healing’ during the synthesis process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Laser-Induced Thermal Decomposition of Uranium Coordination Compounds with Non-oxidic Ligands to Produce Nitride and Carbide Materials

The production of ceramics from uranium coordination compounds can be achieved through thermal processing if an excess amount of the desired atoms (i.e., C or N), or reactive gaseous products (e.g., methane or nitrogen oxide) is made available to the reactive uranium metal core via decomposition/fragmentation of the surrounding ligand groups. Here, computational thermodynamic approaches were utilized to identify the temperatures necessary to produce uranium metal from some starting compounds—UI 4 (TMEDA) 2 , UCl 4 (TMEDA) 2 , UCl 3 (pyridine) x , and UI 3 (pyridine) 4 . Experimentally, precursors were irradiated by a laser under various gaseous environments (argon, nitrogen, and methane) creating extreme reaction conditions (i.e., fast heating, high temperature profile >2000 °C, and rapid cooling). Despite the fast dynamics associated with laser irradiation, the central uranium atom reacted with the thermal decomposition products of the ligands yielding uranium ceramics. Residual gas analysis identified vaporized products from the laser irradiation, and the final ceramic products were characterized by powder X-ray diffraction. The composition of the uranium precursor as well as the gaseous environment had a direct impact on the production of the final phases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Dehydration of UO 2 Cl 2 ·3H 2 O and Nd(NO 3 ) 3 ·6H 2 O with a Soft Donor Ligand and Comparison of Their Interactions through X-ray Diffraction and Theoretical Investigation [plus Supplemental Information]

Herein we investigated whether the relatively Lewis basic imidazole-2-thiones could be used to substitute water ligands bound to f-element cations and generate f-element soft donor complexes. Reactions of 1,3-diethylimidazole-2-thione (C 2 C 2 ImT) with Nd(NO 3 ) 3 ·6H 2 O and UO 2 Cl 2 ·3H 2 O led to the isolation of the anhydrous thione complexes Nd(NO 3 ) 3 (C 2 C 2 ImT) 3 and UO 2 Cl 2 (C 2 C 2 ImT) 2 , characterized by single crystal X-ray diffraction. Differences in the strength of metal–thione interactions have been examined by means of the crystal structure analysis and density functional theory (DFT) calculations. The C 2 C 2 ImT ligands were found to be affected by both coordination and noncovalent interactions, making it impossible to deconvolute the effects of one from the other. Calculated partial atomic charges indicated greater ligand-to-metal charge transfer in the [UO 2 ] 2+ complex, indicative of a stronger interaction. The reactivity of C 2 C 2 ImT demonstrates its usefulness in the preparation of f-element soft donor complexes from readily available hydrates that could be useful intermediates for promoting the coordination and studying the effects of soft donor anions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Kinetics of Co-Mingled 99 Tc and Cr Removal during Mineral Transformation of Ferrous Hydroxide

In this work, four simulated waste streams relevant to the vitrification of Hanford nuclear waste were studied to evaluate the removal kinetics of technetium-99 (Tc) and co-mingled Cr(VI) during treatment with solid ferrous hydroxide (Fe(OH) 2 (s)). Simulants treated with Fe(OH) 2 (s) were reacted for 24 h and sub-sampled periodically to monitor Tc and Cr removal. Solution sample analysis during the reaction was coupled with solid phase characterization, for example, X-ray absorption spectroscopy (XAS) and X-ray diffraction (XRD), to establish influence of the solid phase product on Tc and Cr removal rates. Based on these results, the majority of Tc and Cr removal occurs within the first 5 min of simulant contact with Fe(OH) 2 (s). However, the order in which Tc and Cr are completely removed from each simulant depends on the simulant chemistry, the preferred reduction pathway, and the solid phase product, for example, magnetite (Fe 3 O 4 ) versus goethite (α-FeOOH). Low pH and low Cr concentrations favor rapid Tc removal, with XRD and XAS confirming that Fe 3 O 4 readily incorporates reduced Tc(IV) into its structure. High pH, high Cr concentrations, and the presence of other co-mingled constituents favor heterogeneous removal of Tc early in the reaction (<1 h) with removal rates often faster than those determined for Cr. At reaction times of >1 h, Tc removal slows as homogeneous removal of Cr begins to dominate, concurrent with an increase in the formation of FeOOH as the solid phase reaction product. These results suggest that for complex, high pH waste streams, Tc removal within the first hour after Fe(OH) 2 (s) treatment is necessary for complete Tc reduction and improved mineral immobilization.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2026

Predominant Proton Insertion during Electrochemical Cycling of ε-VOPO 4 in a Nonaqueous Ca-Ion Electrolyte

Calcium-ion batteries (CIBs) are promising for next-generation energy storage systems. However, many reported Ca-ion storage mechanisms lack direct structural evidence, raising concerns that the observed electrochemistry may instead originate from proton insertion. Herein, we investigate the electrochemical cycling of a VOPO 4 electrode in an aprotic Ca electrolyte with trace water to clarify the charge storage mechanism. While electrochemistry, elemental analysis, and X-ray absorption spectroscopy seem to support Ca-ion intercalation in the VOPO 4 electrode, X-ray diffraction and electron microscopy unequivocally show proton insertion as the predominant charge storage mechanism. The apparent variation of Ca content in the electrode with the state of charge is attributed to the formation and dissolution of Ca-containing precipitates on the surface of VOPO 4 particles. Our work demonstrates the propensity of proton participation in the intercalation reaction in Ca-ion batteries and the necessity of structural evidence in understanding reactions in multivalent electrochemical systems.

Wang, Jiwei [Binghamton University, NY (United Sta↗

DOE OSTI2021

Cinema:Snap: Real-time tools for analysis of dynamic diamond anvil cell experiment data

We report we developed tools and a workflow for real-time analysis of data from dynamic diamond anvil cell experiments performed at user light sources. These tools allow users to determine the phases of matter observed during the compression of materials in order to make decisions during an experiment to improve the quality of experimental results and maximize the use of scarce experimental facility time. The tools fill a gap in dynamic compression data analysis tools that are real-time, are flexible to the needs of high-pressure scientists, connect to automated processing of results, can be easily incorporated into workflows with existing tools and data formats, and support remote experimental data analysis workflows. Specific analytics developed include novel automated two-peak analysis for overlapping peaks and multiple phases, coordinated views of pressure and temperature values, full-compression contour plots, and configurable views of integrated x-ray diffraction. We present an experimental use case to show how the tools produce real-time analytics that help the scientists revise parameters for the next compression

47 OTHER INSTRUMENTATION↗

DOE OSTI2020

Magnetocaloric effect in the vicinity of the magnetic phase transition in NdCo 2–x Fe x compounds

In the present paper, the magnetocaloric effect (MCE) of NdCo 2-x Fe x (x = 0, 0.2, 0.4, 0.6) compounds was investigated by magnetization measurements. Here, the temperature-dependent high-resolution synchrotron x-ray diffraction study shows a magnetostructural transition from the paramagnetic cubic phase to the ferromagnetic tetragonal phase below their Curie temperatures. Differential scanning calorimetry analysis shows the absence of thermal hysteresis, indicating the second-order nature of the magnetostructural phase transition in these compounds. The maximum values of magnetic entropy change (ΔS M ) and wide operating temperature (OT) are obtained under a field change of 5 T, which are 7.33 Jkg -1 K -1 , 6.45 Jkg -1 K -1 , 5.71 Jkg -1 K -1 , 4.70 Jkg -1 K -1 and 78 K, 82 K, 85 K, 92 K for x = 0, 0.2, 0.4, and 0.6, respectively. The corresponding values of relative cooling power (RCP) are 529.96 Jkg -1 , 497.25 Jkg -1 , 470.55 Jkg -1 , and 428.31 Jkg -1 . The observed wide OT range and large RCP values are comparable with Gd, Gd 5 Ge 2 Si 2 , and some rare-earth-based giant magnetocaloric materials, making this series of compounds suitable for magnetic refrigeration.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Pressure-stabilized divalent ozonide CaO 3 and its impact on Earth's oxygen cycles

High pressure can drastically alter chemical bonding and produce exotic compounds that defy conventional wisdom. Especially significant are compounds pertaining to oxygen cycles inside Earth, which hold key to understanding major geological events that impact the environment essential to life on Earth. Here we report the discovery of pressure-stabilized divalent ozonide CaO3 crystal that exhibits intriguing bonding and oxidation states with profound geological implications. Our computational study identifies a crystalline phase of CaO 3 by reaction of CaO and O 2 at high pressure and high temperature conditions; ensuing experiments synthesize this rare compound under compression in a diamond anvil cell with laser heating. High-pressure x-ray diffraction data show that CaO 3 crystal forms at 35 GPa and persists down to 20 GPa on decompression. Analysis of charge states reveals a formal oxidation state of -2 for ozone anions in CaO 3 . These findings unravel the ozonide chemistry at high pressure and offer insights for elucidating prominent seismic anomalies and oxygen cycles in Earth’s interior. We further predict multiple reactions producing CaO 3 by geologically abundant mineral precursors at various depths in Earth’s mantle.

58 GEOSCIENCES↗

DOE OSTI2021

Unravel unusual hardening behavior of a Pd–Ni–P metallic glass in its supercooled liquid region

Monolithic metallic glasses often exhibit work softening induced by high atom mobility in the supercooled liquid region in tension. In this work, we report an unusual viscous flow of the Pd 42.5 Ni 42.5 P 15 metallic glass in its supercooled liquid region, which is characterized by a remarkable hardening behavior with decent plasticity during tension. To unravel the causes of this unusual hardening, we conducted structural and thermodynamic analyses by employing several experiments, including dynamic mechanical analysis, differential scanning calorimetry, high-resolution transmission electron microscopy, and in situ heating synchrotron high-energy x-ray diffraction. It was found that the unusual hardening behavior was attributed to structural ordering during deformation, rather than nanocrystallization or structural relaxation observed, sometimes, in metallic glasses deformed in supercooled liquid region. We also incorporated an additional work hardening region in the modified deformation map for metallic glasses.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Impact-induced twinning in a magnesium alloy under different stress conditions

We investigate deformation twinning in a highly textured magnesium alloy plate of Mg-3.1%Al-0.9%Zn-0.4%Mn under edge-on impact with in situ, synchrotron-based, ultrafast X-ray diffraction measurements, and corresponding stress states are simulated with the finite element method. Deformation twinning and its anisotropy under the triaxial stress condition are explained by a statistical analysis of resolved shear stress. The critical resolved shear stress criterion is applicable under complicated stress conditions induced by high strain rate impact loading. Three typical simple stress conditions are further explored as verification and application cases: uniaxial-stress, uniaxial-strain, and plane-stress. Extension twinning in the magnesium alloy is prone to occur for impact loading applied perpendicular to the crystallographic c-axis, regardless of the exact stress conditions.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Structural and Bonding Analysis in Monomeric Actinide(IV) Oxalate from Th(IV) to Pu(IV): Comparison with the An(IV) Nitrate Series

In this work, single-crystal X-ray diffraction (SC-XRD) structures and Raman spectra of a series of new isomorphous molecular An(IV)-oxalate compounds (Th, U, Np, and Pu) are reported. These complexes are crystallized with cobalt(III) hexamine ([Co(NH 3 ) 6 ] 3+ ) as the counter cations, [Co(NH 3 ) 6 ] 2 [An(C 2 O 4 ) 5 ]·4H 2 O, revealing five bidentate nonbridging oxalate ligands in the first coordination sphere (CN = 10). The nonbridging oxalate is rather uncommon for An(IV)-oxalate systems, which are widely characterized as polymeric compounds. Density functional theory (DFT) calculations were performed to examine the bonding between An(IV) cations and oxalate ligands. For comparison, we also report results obtained for the An(IV)-hexanitrate series, [(C 2 H 5 ) 4 N] 2 [An(NO 3 ) 6 ] (with An = Th, U, Np, Pu, and Ce), which consists of O-donor ligands as well but with a larger coordination number (CN = 12). The bonding analysis confirms that the actinide–oxygen bond is predominantly ionic with a minor increase in covalency from Th to U and slight variations from U to Pu. Further comparison showed that the charge transfer increases slightly when increasing the number of anions in the coordination sphere (C 2 O$_4^{2–}$: CN = 10; NO$_3^–$: CN = 12), but covalent effects as indicated by the amount of internuclear electron density accumulation are small and similar for oxalate and nitrate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

The Structural Characterisation and DFT-Aided Interpretation of Vibrational Spectra for Cyclo(l-Cys-d-Cys) Cyclic Dipeptide in a Solid State

Cyclic dipeptides with two intramolecular peptide bonds forming a six-membered 2,5-diketopiperazine ring are gaining significant attention due to their biological and chemical properties. Small changes in the local geometry of such molecules (from cis to trans) can lead to significant structural differences. This work presents the results of a study of cyclo(l-Cys-d-Cys), a dipeptide comprising two cysteine molecules in opposite chiral configurations, with the functional groups situated at both sides of the diketopiperazine ring. X-ray diffraction (XRD) experiment revealed that the molecule crystallises in the $P$-1 space group, which includes the centre of inversion. The IR and Raman vibrational spectra of the molecule were acquired and interpreted in terms of the potential energy distribution (PED) according to the results of density functional theory (DFT) calculations. The DFT-assisted analysis of energy frameworks for the hydrogen bond network within molecular crystals was performed to support the interpretation of X-ray structural data. The optimisation of the computational model based on three-molecule geometry sections from the crystallographic structure, selected to appropriately reflect the intermolecular interactions responsible for the formation of 1D molecular tapes in cyclo(l-Cys-d-Cys) crystal, allowed for better correspondence between theoretical and experimental vibrational spectra. This work can be considered the first complete structural characterisation of cyclo(l-Cys-d-Cys), complemented via vibrational spectroscopy results with full band assignment aided with the use of the DFT method.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Development of rare-earth-free bulk magnets with energy product up to 12 MGOe in field annealed Mn–Bi–Mg–In–Sb alloys

A treatment consisting of annealing in a moderately strong, ≤30 kOe, magnetic field was applied to arc-melted ingots and compacted melt-spun alloys with composition Mn 50 Bi 50-x-y-z Mg x In y Sb z . The high degree of texture of the magnetic α phase induced with annealing of the ingot samples (except the Mn–Bi–Sb one) allowed for accurate determination of the phase anisotropy field. Alloying was found to increase the anisotropy field from 45 kOe in the Mn 50 Bi 50 alloy to 65 kOe in the Mn 50 Bi 45 Mg 3 In 0.5 Sb 1.5 alloy. In the compacted melt-spun alloys subjected to field annealing, a higher degree of texture could be achieved after compaction which had involved less heating, when a smaller fraction of the metastable β' phase had been converted into the α phase; compaction at room temperature allowed for the highest degree of texture in the Mn 50 Bi 45 Mg 3 In 0.5 Sb 1.5 magnet. The addition of indium was found to decrease the solidus temperatures of the alloys, facilitating the development of the α phase during the field annealing and modifying the properties of the resulting magnets. Introduction of indium resulted in a higher coercivity H c of the Mn–Bi–Mg–In magnets and in a better texture of the Mn–Bi–Mg–Sn–In magnets. The former effect allowed, in particular, for a viable maximum energy product ( BH ) max of 10 MGOe to be developed in the Mn 50 Bi 46.5 Mg 3 In 0.5 magnet through annealing in a relatively low field of 15 kOe, whereas the latter effect allowed for an excellent combination of ( BH ) max = 11.6 MGOe and H c = 8.5 kOe in the Mn 50 Bi 45 Mg 3 In 0.5 Sb 1.5 magnet. The highest ( BH ) max of 12 MGOe was realized in the Mn 50 Bi 46 Mg 3 In 0.5 Sb 0.5 magnet.

36 MATERIALS SCIENCE↗

DOE OSTI2022

High-throughput investigation of structural evolution upon solid-state in Cu–Cr–Co combinatorial multilayer thin-film

Cu-Cr-Co combinatorial multilayer thin-films were prepared by a high-throughput ion beam sputtering system. Based on the thickness ratio among the individual nanoscale monolayers (Cu, Cr, Co), the resulting stoichiometry covered the entire phase diagram. The chemical composition and structure of Cu-Cr-Co combinatorial chip upon solid-state reaction were studied by lab-based micro-X-ray fluorescence (mu-XRF) and high-throughput synchrotron X-ray diffraction (XRD), respectively. A composition-structure map for Cu-Cr-Co combinatorial chip was developed through automated data analysis employing hierarchical clustering techniques. The structural evolution of Cu-Cr-Co combinatorial chip as a function of heat-treatment temperature, time, and modulation period were studied systematically. Furthermore, the effect of the elemental distribution in-depth direction was investigated to gain more insights regarding phase transformation. This work provides an efficient method and new perspectives for the design and optimization of the composition and structure of high-performance thin-films.

36 MATERIALS SCIENCE↗