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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

The impacts of charge transfer, localization, and metallicity on hydrogen retention and transport capacity

Solid state hydrides such as early transition metal hydrides are of inestimable importance for the future of hydrogen energy and are actively being investigated for energy conversion and storage applications such as fuel cells, solid-state batteries and neutron moderators. The retention and transport behavior of hydrogen in these hydrides has a huge role on the extended performance of components. While early transition-metal-based compounds exhibit many peculiar properties due to their unique correlated electronic signatures arising from -orbital electrons, the fundamental chemistry and transport behavior of hydrogen in such hydrides is not well understood. In the present work, using density functional theory, a highly intricate bonding feature is revealed through the theoretical investigation of the electronic structure of early transition metal hydrides YH 2 and ZrH 2 . In particular, a pronounced charge transfer from the transition element to H, results in localized electron densities at deep energy levels. The interplay between intrinsic charge transfer, charge localization, and metallicity in YH 2 and ZrH 2 leads to strong chemical bonding between metal and hydrogen atoms and large energy barriers for the migration of hydrogen vacancies. Specifically, hydrogen vacancies are found to be stable in the neutral state due to electron screening effects, accompanied by substantially high migration barriers between 0.8–1.2 eV along different crystallographic directions. In contrast, recent literature shows the migration barrier for charged H vacancies in insulating s-block metal hydrides lie between 0.1–0.4 eV, which is suitable for fast conduction applications. This pivotal electron structure difference exploited between early transition metal hydrides and alkali/alkaline earth metal hydrides determines extended hydrogen retention in these early transition metal hydrides. Finally, this work explains fundamental differences between the electronic structure of s-block and d-block metal hydrides, and its impact on the mobility of hydrogen vacancies.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Determination of permeability for hydrocarbon release due to excavation-induced stress redistribution in rock salt

Due to a stress redistribution after the excavation of an underground tunnel for radioactive waste disposal, an Ed/DZ (excavation disturbed/damaged zone) will be generated in the near field of the opening, resulting in significant changes in the hydraulic and mechanical properties of the rock mass in the zone. Initially more or less randomly distributed hydrocarbons at grain boundaries in rock salt, which sometimes can only be observed with ultraviolet light, can then be mobilised and migrate at a potentially significant rate towards the excavation. Within the international cooperative project DECOVALEX 2019, the migration mechanism of such fluid inclusions in rock salt is being studied intensively. Specifically, a multi-scale modelling strategy has been developed. A macroscale coupled hydro-mechanical modelling of an underground excavation was performed to determine hydraulic and time-dependent deviatoric stress conditions, by taking into account the rock salt creep behaviour. Under the obtained macro-scale constraints, micro-scale modelling of a pathway dilation along halite grain boundaries was performed using different model strategies: a) coupled hydromechanical modelling with a consideration of hydraulic pressure-induced dilatant deformation, b) nonlinear dynamic model taking account of fluid migration, stress-dependent grain boundary wetting and shear-induced dilatancy of salt, and c) phase-field modelling of flow pathway propagation. The permeability increase resulting from the pathway dilation is estimated to be as high as two orders of magnitude. Based on the permeability determined, a series of pressure buildups measured from a borehole with a high hydrocarbon release rate, a total of 430 build-ups within a monitoring time of 938 days, can be simulated with a macro-scale compressible flow model accounting for different zones around the opening.

58 GEOSCIENCES↗
DOE OSTI2013

Interfractional Position Variation of Pancreatic Tumors Quantified Using Intratumoral Fiducial Markers and Daily Cone Beam Computed Tomography

Purpose: The aim of this study was to quantify interfractional pancreatic position variation using fiducial markers visible on daily cone beam computed tomography (CBCT) scans. In addition, we analyzed possible migration of the markers to investigate their suitability for tumor localization. Methods and Materials: For 13 pancreatic cancer patients with implanted Visicoil markers, CBCT scans were obtained before 17 to 25 fractions (300 CBCTs in total). Image registration with the reference CT was used to determine the displacement of the 2 to 3 markers relative to bony anatomy and to each other. We analyzed the distance between marker pairs as a function of time to identify marker registration error (SD of linear fit residuals) and possible marker migration. For each patient, we determined the mean displacement of markers relative to the reference CT (systematic position error) and the spread in displacements (random position error). From this, we calculated the group systematic error, Σ, and group random error, σ. Results: Marker pair distances showed slight trends with time (range, −0.14 to 0.14 mm/day), possibly due to tissue deformation, but no shifts that would indicate marker migration. The mean SD of the fit residuals was 0.8 mm. We found large interfractional position variations, with for 116 of 300 (39%) fractions a 3-dimensional vector displacement of >10 mm. The spread in displacement varied significantly (P<.01) between patients, from a vector range of 9.1 mm to one of 24.6 mm. For the patient group, Σ was 3.8, 6.6, and 3.5 mm; and σ was 3.6, 4.7 and 2.5 mm, in left–right, superior–inferior, and anterior–posterior directions, respectively. Conclusions: We found large systematic displacements of the fiducial markers relative to bony anatomy, in addition to wide distributions of displacement. These results for interfractional position variation confirm the potential benefit of using fiducial markers rather than bony anatomy for daily online position verification for pancreatic cancer patients.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2020

Single-layer graphene as a highly selective barrier for vanadium crossover with high proton selectivity

In this paper, we report near-zero crossover for vanadium cross-permeation through single-layer graphene immobilized at the interface of two Nafion® polymer electrolyte membranes. Vanadium ion diffusion and migration, including proton mobility through membrane composites, were studied with and without graphene under diffusion and migration conditions. Single-layer graphene was found to effectively inhibit vanadium ion diffusion and migration under specific conditions. The single-layer graphene composites also enabled remarkable ion transmission selectivity improvements over pure Nafion® membranes, with proton transport being four orders of magnitude faster than vanadium ion transport. Resistivity values of 0.02 ± 0.005 Ω cm 2 for proton and 223 ± 4 Ω cm 2 for vanadium ion through single atomic layer graphene are reported. This high selectivity may have significant impact on flow battery applications or for other electrochemical devices where proton conductivity is required, and transport of other species is detrimental. Our results emphasize that crossover may be essentially completely eliminated in some cases, enabling for greatly improved operational viability.

2D nanomaterial↗
DOE OSTI2021

Unraveling transition-metal-mediated stability of spinel oxide via in situ neutron scattering

The energy materials performance is intrinsically determined by structures from the average lattice structure to the atom arrangement, valence, and distribution of the containing transition metal (TM) elements. Understanding the mechanism of the structure transition and atom rearrangement via synthesis or processing is key to expediting the exploration of excellent energy materials. In this work, in situ neutron scattering is employed to reveal the real-time structure evolution, including the TM-O bonds, lattice, TM valence and the migration of the high-voltage spinel cathode LiNi 0.5 Mn 1.5 O 4 . The transition-metal-mediated spinel destabilization under the annealing at the oxygen-deficient atmosphere is pinpointed. Additionally, the formation of Mn 3+ is correlated to the TM migration activation, TM disordered rearrangement in the spinel, and the transition to a layered-rocksalt phase. The further TM interdiffusion and Mn 2+ reduction are also revealed with multi-stage thermodynamics and kinetics. The mechanisms of phase transition and atom migrations as functions of temperature, time and atmosphere present important guidance on the synthesis in various-valence element containing oxides.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Temperature-dependent defect accumulation and evolution in Ni-irradiated NiFe concentrated solid-solution alloy

Temperature significantly affects defect migration and evolution in irradiated materials. However, the effects of temperature on defect evolution in concentrated solid-solution alloys (CSAs), including high entropy alloys, are not well understood, despite their potential as structural materials in advanced nuclear reactors. As an important model system of these CSAs, equiatomic Ni 50 Fe 50 (NiFe) was selected to understand the effects of temperature on defect evolution during irradiation and subsequent thermal annealing. Specifically, defect accumulation and evolution in NiFe alloy under Ni-ion irradiation at 150, 300, and 500 K were studied, and the irradiated specimens were subsequently annealed at higher temperatures. Rutherford backscattering spectrometry along the <100> channeling direction was employed to study damage accumulation and evolution before and after each irradiation and annealing experiment. Here we show that more defects survive and accumulate at 150 K, but more importantly defects can migrate to deeper depths at this low irradiation temperature. Irradiation-induced damage at 150 and 300 K does not recover substantially after post-irradiation annealing at 500 K, but dramatic recovery is observed after post-irradiation annealing at 700 K, indicating an onset temperature of defect recovery between 500 and 700 K. Here, the migration of irradiation-induced defects upon annealing is closely related to the mobility and stress state arising from the surviving defects. With the consideration of five stages of defect recovery in conventional dilute alloys, the underlying mechanisms for temperature-dependent defect accumulation and evolution in NiFe CSA are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Density functional theory calculations of the thermodynamic and kinetic properties of point defects in β -U

Density functional theory (DFT) calculations of the thermodynamic and kinetic properties of point defects in the β phase of uranium are reported. Defect energies and entropies were calculated using 2 x 2 x 2 supercells and the Generalized Gradient Approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) for the exchange-correlation potential. Due to computational cost, calculations of the vibrational properties governing entropies were performed by only displacing atoms within (roughly) the 3rd or 4th nearest neighbor shell of the defect, which implicitly assumes that atoms beyond this distance are unaffected by the defect. Migration barriers were estimated by nudged elastic band (NEB) calculations. The low symmetry of the β-U phase (the unit cell is tetragonal and contains 30 atoms) results in many point defect configurations and even more migration pathways. A connectivity map, starting from the most stable point defects, was developed in order to identify the rate-limiting step controlling the net diffusion rate in each crystallographic direction. The uranium self-diffusivity tensor was calculated by combining the defect formation energies, entropies, migration barriers and attempt frequencies. The fastest diffusion rate was determined to be a vacancy mechanism in the z crystallographic direction. The predicted uranium self-diffusivity for this mechanism agrees well with available experimental data. Finally, the diffusion mechanisms and rates identified in this study will inform fuel performance models of swelling and gas evolution.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2015

Structure of oxides prepared by decomposition of layered double Mg–Al and Ni–Al hydroxides

Abstracts: Thermal decomposition of Mg–Al and Ni–Al layered double hydroxides LDH at temperatures lower than 800 °C leads to the formation of oxides with different structures. Mg–Al oxide has a very defective structure and consists of octahedral layers as in periclase MgO and mixed octahedral–tetrahedral layers as in spinel MgAl{sub 2}O{sub 4}. Mixed Ni–Al oxide has a sandwich-like structure, consisting of a core with Al-doped NiO-like structure and some surface layers with spinel NiAl{sub 2}O{sub 4} structure epitaxial connected with the core. Suggested models were verified by simulation of X-ray diffraction patterns using DIFFaX code, as well as HRTEM, IR-, UV-spectroscopies, and XPS. - Graphical abstract: In the Mg–Al layered double hydroxide Al{sup 3+} ions migrate into interlayers during decomposition. The Mg–Al oxide represents sequence of octahedral and octahedral–tetrahedral spinel layers with vacancies. The Ni–Al oxide has a sandwich-like structure with NiO-like core and surface spinel layers as a result of migration of Al{sup 3+} ions on the surface. The models explain the presence and absence of “memory effect” for the Mg–Al and Ni–Al oxides, respectively. - Highlights: • We study products of Mg(Ni)–Al LDH decomposition by calcination at 500(400)–800 °C. • In Mg–Al/Ni–Al LDH Al ions migrate into interlayers/on the surface during decomposition. • Mg–Al oxide represents sequence of periclase- and spinel-like layers with vacancies. • Ni–Al oxide has a sandwich-like structure with NiO-like core and surface spinel layers. • The models explain the presence/absence of “memory effect” for Mg–Al/Ni–Al oxides.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Diffraction imaging for seal evaluation using ultra high resolution 3D seismic data

Cap rock is any impermeable or low permeability formation that may trap oil, gas or water, preventing it from migrating to the surface. Evaluation of sealing properties of the cap rock is a critical task for seismic exploration. It is important for oil and gas prospecting as well as for locating reservoirs appropriate for carbon dioxide storage. The latter has been proposed as one solution to global climate change caused by heat-trapping anthropogenic gasses in the atmosphere. A fluid escaped from the reservoir fills voids in the overlying strata thereby causing local changes of acoustic properties. We aim to explore such fluid-saturated areas and thus evaluate sealing properties of underlying cap rocks. We assume that local acoustic impedance changes caused by fluid migration generate seismic diffractions. We isolate diffracted waves from P-Cable seismic data acquired over the area of interest and perform diffraction analysis of the near-surface interval (above 200 m). In the diffraction image obtained, we interpret an extensive system of broad sinuous channels, narrow linear faults, and diffuse fracture networks. In addition, we detect high diffractivity anomalies, which extend vertically and laterally. We note no evidence of these anomalies in a conventional seismic image and associated seismic attribute (similarity and fracture density) volumes. We associate this high diffractivity to a variable pore fluid composition and saturation, which we infer to be due to hydrocarbon migration from the underlying strata. Consequently, we conclude poor seal quality for the underlying cap rocks. During data processing, we test diffraction focusing analysis for velocity model building. In conclusion, this option appears quite valuable for P-Cable data processing because of short offset and limitations of the standard velocity analysis.

58 GEOSCIENCES↗
DOE OSTI2016

Study on the dynamic recrystallization model and mechanism of nuclear grade 316LN austenitic stainless steel

In this study, the dynamic recrystallization behaviors of a nuclear grade 316LN austenitic stainless steel were researched through hot compression experiment performed on a Gleeble-1500 simulator at temperatures of 900–1250 °C and strain rates of 0.01–1 s{sup −1}. By multiple linear regressions of the flow stress-strain data, the dynamic recrystallization mathematical models of this steel as functions of strain rate, strain and temperature were developed. Then these models were verified in a real experiment. Furthermore, the dynamic recrystallization mechanism of the steel was determined. The results indicated that the subgrains in this steel are formed through dislocations polygonization and then grow up through subgrain boundaries migration towards high density dislocation areas and subgrain coalescence mechanism. Dynamic recrystallization nucleation performs in grain boundary bulging mechanism and subgrain growth mechanism. The nuclei grow up through high angle grain boundaries migration. - Highlights: •Establish the DRX mathematical models of nuclear grade 316LN stainless steel •Determine the DRX mechanism of this steel •Subgrains are formed through dislocations polygonization. •Subgrains grow up through subgrain boundaries migration and coalescence mechanism. •DRX nucleation performs in grain boundary bulging mechanism and subgrain growth mechanism.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Microstructure evolution in the fusion zone of laser-welded Mg–Gd–Y–Zr alloy during solution and aging treatment

The microstructure evolution in the fusion zone of laser-welded Mg-Gd-Y-Zr alloy during solution and aging treatment is investigated. The morphology of the Mg{sub 24}(Gd,Y){sub 5} in the divorced eutectic at the grain boundary transforms from a continuous network to disconnected and fragmentized islands and then to spheroidal particles before complete dissolution during the solution treatment at 430 °C. During the subsequent aging treatment at 225 °C, the precipitation sequence in the fusion zone follows the order of supersaturated solid solution (SSSS) → βʺ(D0{sub 19}) → βʹ(cbco) → β{sub 1}(fcc) → β(fcc). High-density precipitates are present at the original grain boundaries of the fusion zone from the welded structure but there are less precipitates in the interior of the original grains. The grain growth during the solution treatment at 430 °C comprises the slowly increasing stage, rapidly increasing stage, and stable stage. The network-distributed Mg{sub 24}(Gd,Y){sub 5} impedes migration of the grain boundaries, restricts grain growth in the first slowly increasing stage, and segregation of zirconium near the grain boundaries also affects migration of the grain boundaries. - Highlights: •Different quantities of precipitates are present at different location of grain. •The network-distributed Mg{sub 24}(Gd,Y){sub 5} restricts grain growth. •Segregation of Zr affects migration of grain boundaries.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Mobility of pinned twin boundaries during mechanical loading of extruded binary Mg-1Zn alloy

Highlights: • Intermediate heat treatment results in element segregation along twin boundaries. • Effect of pinned twin boundaries on their mobility was investigated. • Detwinning is realized by migration of twin boundaries or nucleation of new twins. • Pinning of twin boundaries does not completely disrupt their mobility. • Thermo-mechanical treatment compensates yield strength asymmetry. - Abstract: The influence of isothermal aging, i.e. solute segregation and precipitation, on the mobility of {10−12} twin boundaries during mechanical loading of a binary Mg-1wt.%Zn alloy was investigated. Segregation along twin boundaries leads to a pinning effect and therefore, twin growth and shrinkage based on twin boundary migration are restricted. The development of microstructure changes, especially the twinning activity, is tracked by using scanning electron microscopy. During reverse loading, a reduction of the twinned volume fraction (detwinning) is realized either by (i) nucleation of new twins inside already existing twin lamellae or by (ii) migration of pinned twin boundaries, similarly to the case, when no heat treatment is applied. No effect of the orientation of the grain with respect to the loading direction during detwinning was observed.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Twining and dynamic recrystallization in austenitic Alloy 718 during friction welding

Highlights: • DDRX was the primary grain refinement mechanism in friction welding of Alloy 718. • Two models were developed to explain the twin formation mechanism. • Intragranular twins were caused by grain boundary growth incidents. • Intergranular twin boundaries were ascribed to boundary growth stagnation. - Abstract: Quantitative boundary misorientation analysis verified that discontinuous dynamic recrystallization (DDRX) was the primary grain refinement mechanism in friction welding of Alloy 718. Two models were developed to explain the formation mechanism of intragranular twins and intergranular twins, respectively. Intragranular twins were caused by grain boundary growth incidents. After twin initiation, the twin boundary migrated toward the plastic-deformed grain interior to reduce the stored energy. Additionally, intergranular twin boundaries were ascribed to boundary growth stagnation. When boundary growth stagnation occurred, twin boundaries could form and altered the orientation of the boundary migration front, so that boundary migration could progress, leaving a single twin boundary behind.

36 MATERIALS SCIENCE↗
DOE OSTI2018

In-situ fabrication of graded material with the application of a horizontal magnetic field during directional solidification

Highlights: • The horizontal magnetic field caused the migration of primary grains and the formation of graded material. • TEMF play a major effect on the formation of graded material. • The magnitude of TEMF increases with the increase of magnetic field intensity. • This work initiates a new method to prepare the “graded material” via an applied horizontal magnetic field. - Abstract: The present paper proposes a method of graded materials preparation under a low horizontal magnetic field during directional solidification. The external horizontal magnetic field was applied to the mushy zone of the directionally solidified Al-10 wt% Cu and Al-18 wt% Si samples, which was perpendicular to the growth direction. Experimental results demonstrate that the applied horizontal magnetic field produces a gradient size distribution of the primary α(Al) grains in Al-10 wt% Cu alloys and a gradient fraction distribution of primary Si particles in Al-18 wt% Si alloys. 3D numerical simulations indicate that the formation of graded structure should be attributed to the migration of primary phase driven by the thermoelectric magnetic force (TEMF). The formation of segregation channel should be attributed to the TEM convection (TEMC) in the mushy zone. Further, in situ synchrotron X-ray radiography observations of the initial transient of directional solidification show that the primary α(Al) phases were migrated approximately along the direction perpendicular to the magnetic field. These results suggest that the TEM effects can greatly change the growth of primary grains and the solidification structure, and the application of an external horizontal magnetic field would be beneficial to fabricate the graded material during directional solidification.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Influence of surface relaxation on solute atoms positioning within atom probe tomography reconstructions

Highlights: • APT measurement of Al/Cu alloy is simulated with a combined electrostatics and molecular dynamics (MD) approach. • Results show segregation of dilute Cu at [111] poles in correspondence to experimental measurements. • No temperature is involved. The effect originates in both disparate evaporation field and bond-energies in the alloy. While thermal or field-induced surface migration has been invoked often in past literature to rationalize the experimental observations of solute and impurity atoms segregation to specific poles and zones lines in atom probe tomography (APT) reconstructions, it does not satisfactorily explain all experimental results. Using a combined finite-element and molecular dynamics simulation approach that models the field evaporation process from mechanically relaxed emitter structures, we show that an additional mechanism, athermal relaxation, can also drive significant solute migration. The mechanism is illustrated for Cu in solid solution in Al, which exhibits segregation of Cu to 111 poles and along [110] zone lines in reconstructed APT data. The higher bonding energy of Cu atoms on the surface, confirmed using density-functional theory calculations, causes longer retention on the surface and preferential evaporation of neighboring Al atoms with subsequent athermal relaxation of Cu into higher-neighbor-count sites left vacant by evaporating Al neighbors. This in turn results in barrier-free long-range migration of the Cu atoms by a series of relaxation events that follow the receding terrace ledges towards high-neighbor count poles and zone lines. This mechanism fundamentally limits spatial resolution in the limit of zero temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2017

A rationally designed polysulfide-trapping interface on the polymeric separator for high-energy Li–S batteries

A coating layer consisting of a layer of graphene oxide (GO) inserted in between two layers of multi-walled carbon nanotubes (MWCNT) forms a multifunctional polysulfide-trapping triple-interface on the polymeric separator for lithium–sulfur (Li–S) batteries. The top and bottom highly conductive MWCNT interfaces are able to physically inhibit polysulfide diffusion and effectively reutilize the trapped active material during cycling. The inserted ultrathin GO layer with negatively charged carboxyl groups, on the other hand, electrostatically repels the migrating polysulfide anions. The stacked GO sheets also extensively prolong the migration routes of the polysulfides. Additionally, the “buffer zones” interspersed within the triple-interface accommodate the migrating polysulfides. Thus, the sandwiched separators enable Li–S cells with a high-sulfur-loading (10 mg cm -2 ), high areal capacity (10.9 mA h cm -2 ), and stable cycling ability even though the coating layer is ultra-thin (~17 μm) and light-weight (~0.23 mg cm -2 ).

25 ENERGY STORAGE↗

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