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DOE OSTI2025

Data-driven multi-element substitution of TiFe alloys for tunable thermodynamics and enhanced activation behaviour for hydrogen storage

Due to their high volumetric hydrogen storage capacity under moderate storage conditions, TiFe alloys have been widely investigated as candidates for practical solid-state hydrogen storage. Partially substituting Ti or Fe sites can improve the key characteristics of TiFe alloys, such as the first hydrogen absorption step (activation) and the equilibrium hydrogen pressure (thermodynamic properties). However, the selection of substitution elements has heavily relied on intuition and trial-and-error. Also, conventional substitution strategies have mainly focused on single-element substitution within the TiFe alloy, limiting the design space and tunability for target applications. Here, to address this limitation, we report a multi-element substitution strategy motivated by an efficient, data-driven machine learning (ML) approach combined with corroborating density functional theory (DFT) calculations. Our models successfully predict experimentally measured hydride stability in five selected alloys using only compositional descriptors. Most importantly, the multi-element substitution leads to enhanced activation properties compared to pure TiFe, achieving near room-temperature activation behaviour. This work provides a method for on-demand tuning of hydrogen storage and activation properties, which may have broad implications for data-driven discovery of energy storage materials.

Cho, YongJun [Korea Advanced Institute Science and↗

DOE OSTI2012

A portable optical emission spectroscopy-cavity ringdown spectroscopy dual-mode plasma spectrometer for measurements of environmentally important trace heavy metals: Initial test with elemental Hg

A portable optical emission spectroscopy-cavity ringdown spectroscopy (OES-CRDS) dual-mode plasma spectrometer is described. A compact, low-power, atmospheric argon microwave plasma torch (MPT) is utilized as the emission source when the spectrometer is operating in the OES mode. The same MPT serves as the atomization source for ringdown measurements in the CRDS mode. Initial demonstration of the instrument is carried out by observing OES of multiple elements including mercury (Hg) in the OES mode and by measuring absolute concentrations of Hg in the metastable state 6s6p {sup 3}P{sub 0} in the CRDS mode, in which a palm-size diode laser operating at a single wavelength 405 nm is incorporated in the spectrometer as the light source. In the OES mode, the detection limit for Hg is determined to be 44 parts per 10{sup 9} (ppb). A strong radiation trapping effect on emission measurements of Hg at 254 nm is observed when the Hg solution concentration is higher than 50 parts per 10{sup 6} (ppm). The radiation trapping effect suggests that two different transition lines of Hg at 253.65 nm and 365.01 nm be selected for emission measurements in lower (<50 ppm) and higher concentration ranges (>50 ppm), respectively. In the CRDS mode, the detection limit of Hg in the metastable state 6s6p {sup 3}P{sub 0} is achieved to be 2.24 parts per 10{sup 12} (ppt) when the plasma is operating at 150 W with sample gas flow rate of 480 mL min{sup -1}; the detection limit corresponds to 50 ppm in Hg sample solution. Advantage of this novel spectrometer has two-fold, it has a large measurement dynamic range, from a few ppt to hundreds ppm and the CRDS mode can serve as calibration for the OES mode as well as high sensitivity measurements. Measurements of seven other elements, As, Cd, Mn, Ni, P, Pb, and Sr, using the OES mode are also carried out with detection limits of 1100, 33, 30, 144, 576, 94, and 2 ppb, respectively. Matrix effect in the presence of other elements on Hg measurements has been found to increase the detection limit to 131 ppb. These elements in lower concentrations can also be measured in the CRDS mode when a compact laser source is available to be integrated into the spectrometer in the future. This exploratory study demonstrates a new instrument platform using an OES-CRDS dual-mode technique for potential field applications.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2014

Elemental diffusion during the droplet epitaxy growth of In(Ga)As/GaAs(001) quantum dots by metal-organic chemical vapor deposition

Droplet epitaxy is an important method to produce epitaxial semiconductor quantum dots (QDs). Droplet epitaxy of III-V QDs comprises group III elemental droplet deposition and the droplet crystallization through the introduction of group V elements. Here, we report that, in the droplet epitaxy of InAs/GaAs(001) QDs using metal-organic chemical vapor deposition, significant elemental diffusion from the substrate to In droplets occurs, resulting in the formation of In(Ga)As crystals, before As flux is provided. The supply of As flux suppresses the further elemental diffusion from the substrate and promotes surface migration, leading to large island formation with a low island density.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Thorium, uranium and rare earth elements content in lanthanide concentrate (LC) and water leach purification (WLP) residue of Lynas advanced materials plant (LAMP)

Lynas Advanced Materials Plant (LAMP) has been licensed to produce the rare earths elements since early 2013 in Malaysia. LAMP processes lanthanide concentrate (LC) to extract rare earth elements and subsequently produce large volumes of water leach purification (WLP) residue containing naturally occurring radioactive material (NORM). This residue has been rising up the environmental issue because it was suspected to accumulate thorium with significant activity concentration and has been classified as radioactive residue. The aim of this study is to determine Th-232, U-238 and rare earth elements in lanthanide concentrate (LC) and water leach purification (WLP) residue collected from LAMP and to evaluate the potential radiological impacts of the WLP residue on the environment. Instrumental Neutron Activation Analysis and γ-spectrometry were used for determination of Th, U and rare earth elements concentrations. The results of this study found that the concentration of Th in LC was 1289.7 ± 129 ppm (5274.9 ± 527.6Bq/kg) whereas the Th and U concentrations in WLP were determined to be 1952.9±17.6 ppm (7987.4 ± 71.9 Bq/kg) and 17.2 ± 2.4 ppm respectively. The concentrations of Th and U in LC and WLP samples determined by γ- spectrometry were 1156 ppm (4728 ± 22 Bq/kg) and 18.8 ppm and 1763.2 ppm (7211.4 Bq/kg) and 29.97 ppm respectively. This study showed that thorium concentrations were higher in WLP compare to LC. This study also indicate that WLP residue has high radioactivity of {sup 232}Th compared to Malaysian soil natural background (63 - 110 Bq/kg) and come under preview of Act 304 and regulations. In LC, the Ce and Nd concentrations determined by INAA were 13.2 ± 0.6% and 4.7 ± 0.1% respectively whereas the concentrations of La, Ce, Nd and Sm in WLP were 0.36 ± 0.04%, 1.6%, 0.22% and 0.06% respectively. This result showed that some amount of rare earth had not been extracted and remained in the WLP and may be considered to be reextracted.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2014

Elemental composition study of heavy metal (Ni, Cu, Zn) in riverbank soil by electrokinetic-assisted phytoremediation using XRF and SEM/EDX

Electrokinetic (EK)-assisted phytoremediation is one of the methods that have a big potential in enhancing the ability of plant uptake in soils remediation process. This research was conducted to investigate the difference in elemental composition concentration of riverbank soil and the change of pH between pre- and post-phytoremediation under the following condition: 1) control or as-receive sample; 2) Dieffenbachia spp plant with EK system (a pair of EK electrodes connected to a direct current (DC) power supply). After the electrodes were connected to a magnitude of 6V/cm{sup −1} electric field for 4 hours/day, the soil and plant samples were analyzed using and X-ray Fluorescence Spectrometer (XRF) and Scanning Electron Microscope / Energy Dispersive X-ray Spectroscopy (SEM/EDX). The SEM/EDX analysis showed that concentration of elemental composition (Ni, Cu and Zn) in post-phytoremediation plant powder samples had increase while elemental concentrations in the post-phytoremediation soil samples were decreased. XRF analysis presented a variation in soil elemental composition concentration from anode to cathode where the concentration near anode region increased while decreased near the cathode region. A significant changes in soil pH were obtained where the soil pH increase in cathode region while decrease in anode region. The results reveal that the assistance of EK in phytoremediation process has increase the efficiency of plant uptake.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

The alloying element dependence of the local lattice deformation and the elastic properties of Ni{sub 3}Al: A molecular dynamics simulation

Molecular dynamics (MD) together with the modified analytical embedded atom method (MAEAM) is employed to study the alloying elements (Re, Ru, Co, and Ta) dependence of the elastic properties of L1{sub 2}-Ni{sub 3}Al. The investigations indicate that the calculated elastic properties of Ni{sub 3}Al are in reasonable agreement with the previous results. The substituting formation energies of the alloying elements in Ni{sub 3}Al are calculated to determine the site preference. It is found out that Re, Ru, and Ta atoms prefer to occupy the Al sites, and the Co atom prefers to occupy the Ni site. Based on Re, Ru, and Ta substituting the 1st, 2nd, 3rd, and 4th nearest-neighbor atoms, we ascertain that the substituting manners of these alloying elements have a decisive effect on the bulk modulus and the local crystal lattice of Ni{sub 3}Al. Moreover, for Re, the bonding interaction plays a predominant role in the improvement in the bulk modulus of Ni{sub 3}Al, whereas the size effect of Ru and Ta on the improvement in the bulk modulus is more obvious. Finally, the potential reasons of which the alloying elements enhance the bulk modulus are discussed in details.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Z-dependence analysis of M x-ray production cross sections for heavy elements with 60≤Z≤90 by protons impact

Motivated by the large deviation between the experiment and the predictions of the most often used model of ionization process by a charged particle, namely ECPSSR model, a large database of experimental M-shell X-ray production cross-sections by protons energies varying from 0.1 to 4.0 MeV for elements with atomic number 60 ≤ Z ≤ 90, is collected from various sources published from 1980 till 2009 to deduce an empirical M x-ray production cross section. This latter is then deduced from the available experimental data as a function of the scaled velocity parameter by using the whole range of elements (collective analysis) or by introducing the dependence of these cross sections on the atomic number of the target, noted as “Z-dependence analysis” in addition to the collective one. The corresponding results and their deviation from the experimental data are presented for selected elements. Also, a comparison is made for selected elements between our results and other theoretical as well as experimental works.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2015

Forward problem solution as the operator of filtered and back projection matrix to reconstruct the various method of data collection and the object element model in electrical impedance tomography

Back projection reconstruction has been implemented to get the dynamical image in electrical impedance tomography. However the implementation is still limited in method of adjacent data collection and circular object element model. The study aims to develop the methods of back projection as reconstruction method that has the high speed, accuracy, and flexibility, which can be used for various methods of data collection and model of the object element. The proposed method uses the forward problem solution as the operator of filtered and back projection matrix. This is done through a simulation study on several methods of data collection and various models of the object element. The results indicate that the developed method is capable of producing images, fastly and accurately for reconstruction of the various methods of data collection and models of the object element.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

A novel vacuum spectrometer for total reflection x-ray fluorescence analysis with two exchangeable low power x-ray sources for the analysis of low, medium, and high Z elements in sequence

The extension of the detectable elemental range with Total Reflection X-ray Fluorescence (TXRF) analysis is a challenging task. In this paper, it is demonstrated how a TXRF spectrometer is modified to analyze elements from carbon to uranium. Based on the existing design of a vacuum TXRF spectrometer with a 12 specimen sample changer, the following components were renewed: the silicon drift detector with 20 mm{sup 2} active area and having a special ultra-thin polymer window allowing the detection of elements from carbon upwards. Two exchangeable X-ray sources guarantee the efficient excitation of both low and high Z elements. These X-ray sources were two light-weighted easily mountable 35 W air-cooled low-power tubes with Cr and Rh anodes, respectively. The air cooled tubes and the Peltier-cooled detector allowed to construct a transportable tabletop spectrometer with compact dimensions, as neither liquid nitrogen cooling for the detector nor a water cooling circuit and a bulky high voltage generator for the X-ray tubes are required. Due to the excellent background conditions as a result of the TXRF geometry, detection limits of 150 ng for C, 12 ng for F, and 3.3 ng for Na have been obtained using Cr excitation in vacuum. For Rh excitation, the detection limits of 90 pg could be achieved for Sr. Taking 10 to 20 μl of sample volume, extrapolated detection limits in the ng/g (ppb) range are resulting in terms of concentration.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

Probing elemental diffusion and radiation tolerance of perovskite solar cells via non-destructive Rutherford backscattering spectrometry

Mixed organic–inorganic halide perovskite-based solar cells have attracted interest in recent years due to their potential for both terrestrial and space applications. Analysis of interfaces is critical to predicting device behavior and optimizing device architectures. Most advanced tools to study buried interfaces are destructive in nature and can induce further degradation. Ion beam techniques, such as Rutherford backscattering spectrometry (RBS), is a useful non-destructive method to probe an elemental depth profile of multilayered perovskite solar cells (PSCs) as well as to study the inter-diffusion of various elemental species across interfaces. Additionally, PSCs are becoming viable candidates for space photovoltaic applications, and it is critical to investigate their radiation-induced degradation. RBS can be simultaneously utilized to analyze the radiation effects induced by He+ beam on the device, given their presence in space orbits. In the present work, a 2 MeV He+ beam was used to probe the evidence of elemental diffusion across PSC interfaces with architecture glass/ITO/SnO2/Cs0.05(MA0.17FA0.83)0.95Pb(I0.83Br0.17)3/spiro-OMeTAD/MoO3/Au. During the analysis, the device active area was exposed to an irradiation equivalent of up to 1.62 × 1015 He+/cm2, and yet, no measurable evidence (with a depth resolution ∼1 nm) of beam-induced ion migration was observed, implying high radiation tolerance of PSCs. On the other hand, aged PSCs exhibited indications of the movement of diverse elemental species, such as Au, Pb, In, Sn, Br, and I, in the active area of the device, which was quantified with the help of RBS.

14 SOLAR ENERGY↗

DOE OSTI2015

On spectral synthesis on element-wise compact Abelian groups

Let G be an arbitrary locally compact Abelian group and let C(G) be the space of all continuous complex-valued functions on G. A closed linear subspace H⊆C(G) is referred to as an invariant subspace if it is invariant with respect to the shifts τ{sub y}:f(x)↦f(xy), y∈G. By definition, an invariant subspace H⊆C(G) admits strict spectral synthesis if H coincides with the closure in C(G) of the linear span of all characters of G belonging to H. We say that strict spectral synthesis holds in the space C(G) on G if every invariant subspace H⊆C(G) admits strict spectral synthesis. An element x of a topological group G is said to be compact if x is contained in some compact subgroup of G. A group G is said to be element-wise compact if all elements of G are compact. The main result of the paper is the proof of the fact that strict spectral synthesis holds in C(G) for a locally compact Abelian group G if and only if G is element-wise compact. Bibliography: 14 titles.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Emergence of topological electronic phases in elemental lithium under pressure

Lithium, a prototypical simple metal under ambient conditions, has a surprisingly rich phase diagram under pressure, taking up several structures with reduced symmetry, low coordination numbers, and even semiconducting character with increasing density. Using first-principles calculations, we demonstrate that some predicted high-pressure phases of elemental Li also host topological electronic structures. Beginning at 80 GPa and coincident with a transition to the previously predicted Pbca phase, we find Li to be a Dirac nodal line semimetal. We further calculate that Li retains linearly dispersing energy bands near the Fermi energy in subsequent predicted higher-pressure phases and that it exhibits a Lifshitz transition between two Cmca phases at 220 GPa. The Fd 3 ¯ m phase at 500 GPa forms buckled honeycomb layers that give rise to a Dirac crossing 1 eV below the Fermi energy. The well-isolated topological nodes near the Fermi level in these phases result from increasing p-orbital character with density at the Fermi level, itself a consequence of rising 1s core wavefunction overlap, and a preference for nonsymmorphic symmetries in the crystal structures favored at these pressures. Our results provide evidence that under pressure, bulk 3D materials with light elements, or even pure elemental systems, can undergo phase transitions hosting nontrivial topological phase transitions hosting nontrivial topological properties near the Fermi level with measurable consequences and that, through pressure, we can access these phases in elemental lithium.

36 MATERIALS SCIENCE↗

DOE OSTI2022

The origin of volatile elements in the Earth–Moon system

Significance Understanding the history of volatile species such as water in the Earth–Moon system is a major objective of planetary science. In this work, we use the moderately volatile element Rb, which has a long-lived isotope ( 87 Rb) that decays to 87 Sr, to show that lunar volatile element depletion was not caused by the Moon-forming impact. The Rb–Sr systematics of lunar rocks mandate that the bodies involved in the impact that formed the Earth–Moon system were depleted in volatile elements relative to the bulk solar system prior to the impact. As such, Earth’s relatively small proportion of water is either primarily indigenous or was added after the Giant Impact from a source that contained essentially no moderately volatile elements.

58 GEOSCIENCES↗

DOE OSTI2022

Element differentiation with a Hartmann- based X-ray phase imaging system

Significant efforts are currently ongoing in X-ray imaging to provide multimodal imaging systems, targeting better sensitivity and specificity for both biomedical or non-destructive testing applications. Knowing the elemental composition of specific structures, such as breast microcalcifications in mammography, would help to differentiate malign and benign tumours. Standard X-ray Phase Contrast Imaging techniques provide only qualitative information on elements with similar absorption properties. However, their chemical composition can be determined from the measurement of the phase as it is directly related to the optical index of elemental materials. We will show new experimental results obtained with an X-ray phase imaging system based on a Hartmann mask. Early data treatment succeeded in retrieving both the real and imaginary parts of the refractive index. The system demonstrates the capability to discriminate materials based on elemental composition.

36 MATERIALS SCIENCE↗

DOE OSTI2013

DETERMINATION OF ORBITAL ELEMENTS OF SPECTROSCOPIC BINARIES USING HIGH-DISPERSION SPECTROSCOPY

Orbital elements of 37 single-lined spectroscopic binary systems (SB1s) and 5 double-lined spectroscopic binary systems (SB2s) were determined using high-dispersion spectroscopy. To determine the orbital elements accurately, we carried out precise Doppler shift measurements using the HIgh Dispersion Echelle Spectrograph mounted on the Okayama Astrophysical Observatory 1.88 m telescope. We achieved a radial-velocity precision of {approx}10 m s{sup -1} over seven years of observations. The targeted binaries have spectral types between F5 and K3, and are brighter than the 7th magnitude in the V band. The orbital elements of 28 SB1s and 5 SB2s were determined at least 10 times more precisely than previous measurements. Among the remaining nine SB1s, five objects were found to be single stars, and the orbital elements of four objects were not determined because our observations did not cover the entire orbital period. We checked the absorption lines from the secondary star for 28 SB1s and found that three objects were in fact SB2s.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2012

TWO EXTRASOLAR ASTEROIDS WITH LOW VOLATILE-ELEMENT MASS FRACTIONS

Using ultraviolet spectra obtained with the Cosmic Origins Spectrograph on the Hubble Space Telescope, we extend our previous ground-based optical determinations of the composition of the extrasolar asteroids accreted onto two white dwarfs, GD 40 and G241-6. Combining optical and ultraviolet spectra of these stars with He-dominated atmospheres, 13 and 12 polluting elements are confidently detected in GD 40 and G241-6, respectively. For the material accreted onto GD 40, the volatile elements C and S are deficient by more than a factor of 10 and N by at least a factor of 5 compared to their mass fractions in primitive CI chondrites and approach what is inferred for bulk Earth. A similar pattern is found for G241-6 except that S is undepleted. We have also newly detected or placed meaningful upper limits for the amount of Cl, Al, P, Ni, and Cu in the accreted matter. Extending results from optical studies, the mass fractions of refractory elements in the accreted parent bodies are similar to what is measured for bulk Earth and chondrites. Thermal processing, perhaps interior to a snow line, appears to be of central importance in determining the elemental compositions of these particular extrasolar asteroids.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

The new model of chemical evolution of r-process elements based on the hierarchical galaxy formation. I. Ba and Eu

We investigate the chemical enrichment of r-process elements in the early evolutionary stages of the Milky Way halo within the framework of hierarchical galaxy formation using a semi-analytic merger tree. In this paper, we focus on heavy r-process elements, Ba and Eu, of extremely metal-poor (EMP) stars and give constraints on their astronomical sites. Our models take into account changes of the surface abundances of EMP stars by the accretion of interstellar medium (ISM). We also consider metal-enrichment of intergalactic medium by galactic winds and the resultant pre-enrichment of proto-galaxies. The trend and scatter of the observed r-process abundances are well reproduced by our hierarchical model with ∼10% of core-collapse supernovae in low-mass end (∼10 M {sub ☉}) as a dominant r-process source and the star formation efficiency of ∼10{sup –10} yr{sup –1}. For neutron star mergers as an r-process source, their coalescence timescale has to be ∼10{sup 7} yr, and the event rates ∼100 times larger than currently observed in the Galaxy. We find that the accretion of ISM is a dominant source of r-process elements for stars with [Ba/H] < –3.5. In this model, a majority of stars at [Fe/H] < –3 are formed without r-process elements, but their surfaces are polluted by the ISM accretion. The pre-enrichment affects ∼4% of proto-galaxies, and yet, is surpassed by the ISM accretion in the surface of EMP stars.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

Nucleosynthesis in helium-enriched asymptotic giant branch models: Implications for heavy element enrichment in ω Centauri

We investigate the effect of helium enrichment on the evolution and nucleosynthesis of low-mass asymptotic giant branch (AGB) stars of 1.7 M {sub ☉} and 2.36 M {sub ☉} with a metallicity of Z = 0.0006 ([Fe/H] ≈–1.4). We calculate evolutionary sequences with the primordial helium abundance (Y = 0.24) and with helium-enriched compositions (Y = 0.30, 0.35, 0.40). For comparison, we calculate models of the same mass but at a lower metallicity Z = 0.0003 ([Fe/H] ≈–1.8) with Y = 0.24. Post-processing nucleosynthesis calculations are performed on each of the evolutionary sequences to determine the production of elements from hydrogen to bismuth. Elemental surface abundance predictions and stellar yields are presented for each model. The models with enriched helium have shorter main sequence and AGB lifetimes, and they enter the AGB with a more massive hydrogen-exhausted core than the primordial helium model. The main consequences are as follows: (1) low-mass AGB models with enhanced helium will evolve more than twice as fast, giving them the chance to contribute sooner to the chemical evolution of the forming globular clusters, and (2) the stellar yields will be strongly reduced relative to their primordial helium counterparts. An increase of ΔY = 0.10 at a given mass decreases the yields of carbon by up to ≈60% and of fluorine by up to 80%; it also decreases the yields of the s-process elements barium and lanthanum by ≈45%. While the yields of first s-process peak elements strontium, yttrium, and zirconium decrease by up to 50%, the yields of rubidium either do not change or increase.

79 ASTRONOMY AND ASTROPHYSICS↗