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DOE OSTI2022

An ab initio molecular dynamics investigation of the thermophysical properties of molten NaCl-MgCl 2

Molten salts have many applications in the nuclear and solar energy industries for thermal storage and heat transfer applications. However, there is a knowledge gap in molten salt thermophysical properties which hinders the technical readiness level of molten salt applications, especially in the nuclear industry. A common method of investigating new materials is through ab initio Molecular Dynamics (AIMD) simulations which is an effective tool to investigate structural and thermophysical properties at realistic temperatures. NaCl-MgCl 2 is an inexpensive salt that is a good candidate for use as a heat transfer medium in solar power applications or in the secondary loop of a nuclear reactor. In this article, the thermophysical properties of NaCl-MgCl 2 are computed via AIMD calculations to supplement the limited experimental studies in the literature. Here a wide range of compositions and temperatures for the pseudo-binary NaCl-MgCl 2 were used to calculate the density, heat capacity, compressibility, enthalpy of mixing, and volumetric thermal expansion coefficient. AIMD is shown to accurately model the densities of molten NaCl-MgCl 2 as there is good agreement with the available literature. This work observed a transition to a monotonic increase of the density with respect to MgCl 2 composition occurring above 1100 K. The heat capacity values increase uniformly with respect to concentration of MgCl 2 at a rate of 2.85 J/mol-K per 10 mol% of MgCl 2 . Select thermophysical properties are fit to a Redlich-Kister expansion for utilization in multiphysics simulations.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Insights on the structure and properties of sodium iron phosphate glasses from molecular dynamics simulations

Iron phosphate glasses are promising nuclear waste forms while more detailed understanding of their structures and structure-property relations are still needed to better design waste glass compositions. In this work we report studies of three series of sodium iron phosphate (NFP) glasses: 60P 2 O 5 -(40-x)Fe 2 O 3 -xNa 2 O (x = 0→40), (100–2x)P 2 O 5 -xFe 2 O 3 -xNa 2 O (x = 5→17.5) and one with different iron redox ratio, to understand the composition as well as the iron redox effects on the structure and properties of these glasses using molecular dynamics simulations with effective two-body and three-body potentials. Structural analyses, including pair distribution function, bond angle distribution, Q n distribution, and polyhedral connectivity, were performed to obtain in-depth information on short-range and medium-range structural features. The P-O pair distributions showed a first peak splitting with phosphorus-bridging and non-bridging oxygen contributions. This and the average P-O and other cation-oxygen bond distances are in excellent agreement with experiments. The coordination number of P 5+ remained four while that of Fe 3+ increased from 4.30 to 4.72 with decreasing Fe/Na ratio. Polyhedral linkage analysis showed [PO 4 ] units linked with [PO 4 ] and [FeO x ] through corner-sharing while the [PO 4 ]-[FeO x ] linkages become dominant for compositions with Fe 2 O 3 larger than 15 mol%. The effect of iron redox ratio on the structure of NFP glasses was also studied and it was found that bond lengths and coordination numbers were not strongly affected, while the reduction of iron introduced higher network distortions, as evident by O-P-O bond angle and Q n distribution. The glass transition temperature (T g ) showed a monotonic increase with Fe 2 O 3 in the first series, in good agreement with experiments, while those of the second series showed a maximum at P 2 O 5 = 82 mol%. Here, calculated elastic moduli were found to increase with Fe 2 O 3 in the first glass series, which was be explained by the increase of network connectivity, while those of the second series decrease with Fe 2 O 3 due to decrease of P 2 O 5 .

36 MATERIALS SCIENCE↗

DOE OSTI2026

Growth of deuterium supersaturated surface layer with increasing ion flux and fluence in plasma-exposed tungsten

Deuterium supersaturated surface layer (DSSL) in tungsten, a few nm thick layer exhibiting extremely high deuterium content (> 5%), has been studied as a function of deuterium plasma ion flux and fluence. Tungsten samples were exposed at 400 K and deuterium ion energy of ∼ 60 eV. The deuterium ion flux spanned over an order of magnitude, being 7.3 × 10 20 , 4.2 × 10 21 , and 3.8 × 10 22 D/m 2 . The fluence ranged from 3.4 × 1024 to 3.4 × 1025 D/m2. The samples and their deuterium content were analyzed by nuclear reaction analysis (NRA), scanning transmission electron microscopy (STEM), and thermal desorption spectroscopy (TDS). The largest thickness of DSSL was found to be around 10.5 nm and was observed in the case of the highest exposure flux and fluence, whereas the layer was only about 3.8 nm thick in the case of the lowest value of the two parameters. The thickness of the DSSL was found to monotonically increase with both deuterium flux and fluence. Finally, similar to the thickness, the estimated D concentration seems to follow the same trend, increasing from the lowest value of around 3 at.% to the highest value of around 5 at.%.

Deuterium↗

DOE OSTI2023

Photo-induced halide redistribution in 2D halide perovskite lateral heterostructures

An improved understanding of the degradation pathways under external stimuli is needed to address stability challenges in two-dimensional (2D) perovskite semiconductor materials. Here, in this study, in situ synchrotron nanoprobe X-ray fluorescence (nano-XRF) is used to investigate the evolution of halide redistribution within various 2D halide perovskite (n = 1–3) lateral heterostructures under ultraviolet (UV) exposure. Further, the results show that iodine (I) experiences a loss in all cases, with the rate of change following the perovskite dimensionality monotonically. In contrast, bromine (Br) is relatively more stable than I in n = 2 and 3 heterostructures, with no significant change in the total Br concentration but a visible amount of Br diffusion to the previously I-rich regime. Combining nano-XRF and X-ray absorption spectroscopy (XAS), we found a reduction of dimensionality in crystals with n > 1 after UV exposure, indicating significant structural reconfiguration beyond ion migration.

2D halide perovskites↗

DOE OSTI2021

Quantifying the Influence of Charge Rate and Cathode-Particle Architectures on Degradation of Li-Ion Cells Through 3D Continuum-Level Damage Models

In this article, we develop a 3D, continuum-level damage model implemented on statistically generated LiNi 0.5 Mn 0.3 Co 0.2 O (NMC 532) secondary cathode particles. The primary motivation of the particle-level model is to inform cathode-particle design through detailed exploration of the influence of secondary and primary particle sizes on the damage predicted during operation, and determine charging profiles that reduce cathode fracture. The model considers NMC 532 secondary particles containing an agglomeration of anisotropic, randomly oriented grains. These brittle, Ni-based cathodes are prone to mechanical degradation, which reduces overall battery cycle life. The model predicts that secondary-particle fracture is primarily due to non-ideal grain interactions and high-rate charge demands. The model predicts that small secondary-particles with large grains develop significantly less damage than larger secondary particles with small grains. The model predicts most of the chemo-mechanical damage accumulates in the first few cycles. The chemo-mechanical model predicts monotonically increasing capacity fade with cycling and rate. Comparing to experimental results, the model is well suited for capturing initial capacity fade mechanisms, but additional physics is required to capture long-term capacity fade effects.

25 ENERGY STORAGE↗

DOE OSTI2022

Statistical characterization of twin transmission across grain boundaries in magnesium

Here, a detailed statistical analysis of twin transmission (TT) across grain boundaries is performed in rolled, commercial purity magnesium compressed along the rolling direction. EBSD images are acquired from two different cuts: a section containing the rolling (RD) and normal (ND) directions; and a section at 35° to the ND which contains transverse direction (TD). An automated twinning analysis software, METIS, is used to obtain the statistical correlations between deformation twins and other microstructural features by analyzing EBSD microstructures comprising thousands of grains and twins. This detailed statistical analysis reveals that the TT propensity is sensitive to the grain boundary (GB) misorientation angle but not to the GB misorientation axis. Specifically, TT propensity decreases with increasing GB misorientation angle; however, the decreasing trend is not monotonic. Further, the detailed analysis of TT events combining macroscopic Schmid factor and the geometric measures (m’: accounts for the alignment of both twin plane normal and shear directions; m”: accounts for the alignment of only twin shear directions; and m”’: accounts for the alignment of only twin plane normal) helps in understanding and identifying the process of twin-pair formation, i.e., co-nucleation versus transmission, also to identify the role of local stresses at GBs induced by inter-grain interaction versus twinning shear transformation processes. In addition, Bayesian inference is used to draw statistically meaningful conclusions as to the likelihood of transmission given misorientation angles. Lastly, twin chain frequency as a function of chain length is predicted using the probability distribution obtained from the Bayesian inference and compared with the actual data from the EBSD microstructures.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Quantification of room temperature strengthening of laser shock peened Ni-based superalloy using synchrotron microdiffraction

Laser shock peening (LSP), a surface modification technique, is promising to enhance the strength and wear resistance for Ni-based superalloys. To understand the strengthening mechanism in a laser shock peened Ni-based superalloy DZ417G, we utilize synchrotron poly- and monochromatic X-ray microdiffraction, as well as electron microscopy and microhardness to quantify the local microstructures and mechanical properties at various depths. In the 1.2-mm-deep hardened layer, the microhardness increases monotonically by ~50% from the unaffected interior to the surface. Quantitative microdiffraction analysis shows that large amounts of dislocations are introduced by LSP. High densities of 7.1 × 10 15 m -2 and 11.8 × 10 15 m -2 are seen close to the peened surface for the γ- and γ'-phases, respectively, which are 5 and 20 times of those in the unaffected region. Different gradients of dislocation density are observed for the two phases from interior to surface, and their combined effect accounts well for the hardness increment. Due to the unaltered γ'-precipitates and chemical composition in the LSP affected zone, the large density of dislocations dominates the observed strengthening. Combined poly- and monochromatic X-ray microdiffraction allows quantifying the local microstructures of plastic deformation over a large sampling scale that can hardly be achieved using other materials characterization techniques.

36 MATERIALS SCIENCE↗

DOE OSTI2022

The role of Cr concentration and temperature on cavity swelling with co-injected helium in dual-ion irradiated Fe and Fe-Cr alloys

The level of chromium plays an essential role in irradiation tolerance of Fe-Cr ferritic alloys. However, conflicting results have been reported regarding the dependence of cavity swelling under irradiation on Cr level and temperature. Here, we have performed a comprehensive set of simultaneous dual-ion (Ni + He) irradiations to high dose (~30 displacements per atom, dpa) at 400–550 °C on a series of ultra-high purity Fe and Fe-Cr binary alloys (3–14 wt.%Cr). Helium co-implantation rates of 0.1 and 10 appm He/dpa were selected to examine He synergistic effects relevant for fission and fusion reactor conditions, respectively. Cavities were observed in all irradiated samples by transmission electron microscopy. The results show that higher He implantation rate causes a shift in the swelling peak to higher temperatures in both Fe and Fe-Cr alloys. When assuming smaller cavities as biased sinks, the non-monotonic nature of the cavity swelling behavior is related to the ratio of biased to unbiased point defect sink strengths. Cr-enriched precipitates were observed in Fe-14Cr irradiated at 400 °C by atom probe tomography. Our analysis suggests the formation of Cr-enriched precipitates could suppress cavity swelling for Fe-Cr alloys with Cr content above 10 wt%.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Systematically Improving Espresso: Insights from Mathematical Modeling and Experiment

Espresso is a beverage brewed using hot, high-pressure water forced through a bed of roasted coffee. Despite being one of the most widely consumed coffee formats, it is also the most susceptible to variation. Here, we report a novel model, complimented by experiment, that is able to isolate the contributions of several brewing variables, thereby disentangling some of the sources of variation in espresso extraction. Under the key assumption of homogeneous flow through the coffee bed, a monotonic decrease in extraction yield with increasingly coarse grind settings is predicted. However, experimental measurements show a peak in the extraction yield versus grind setting relationship, with lower extraction yields at both very coarse and fine settings. This result strongly suggests that inhomogeneous flow is operative at fine grind settings, resulting in poor reproducibility and wasted raw material. With instruction from our model, we outline a procedure to eliminate these shortcomings.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Fermi surface origin of the low-temperature magnetoresistance anomaly

Magnetoresistance (MR) at a fixed field can demonstrate a non-monotonic temperature dependence—an anomaly—in many systems, including low-dimensional chalcogenides, spin- and charge-density-wave metals, and topological semimetals. These systems are often low-carrier-density compensated metals, and the physics are expected to be quasi-classical. Nevertheless, the MR anomaly also exists in the highly conductive metals Cr, Mo, and W for both linear and quadratic field dependence, with their non-saturation attributed to either open orbit or electron-hole compensation. We argue that quantum transport across sharp Fermi surface arcs, but not necessarily the full cyclotron orbit, governs this MR anomaly, thereby accounting for the profound effects of disorder. In Cr, an overlay exists between three temperature dependences: MR at a constant high field, linear MR at a low field, and Shubnikov-de Haas (SdH) oscillations of the smallest orbit. In Mo, the MR anomaly extends beyond the temperature of its SdH oscillations but disappears before Kohler’s scaling reemerges.

Feng, Yejun [Okinawa Institute of Science and Tech↗

DOE OSTI2025

Electrostatic limits on charge selectivity in ultrahigh charge density polymer membranes

Ion-exchange membranes (IEMs) with ultrahigh charge densities offer the promise of enhanced ion transport for electrochemical technologies, yet the fundamental limits of this membrane design strategy are not yet understood. In this work, we present a systematic study of bis(1-vinyl-3-imidazolium) cross-linked polymer membranes with fixed charge contents ranging from 6 to 9 mol/L[dry polymer], synthesized to isolate the effects of charge density at constant membrane water content. While ionic conductivity increases monotonically with increasing charge density, a sharp decline in charge selectivity is observed for the most densely charged membranes, defying conventional expectations. Structural, thermal, and mechanical analyses reveal a critical onset of network disruption and anomalous ion partitioning behavior in these densely charged membranes. With proper consideration of cross-linker geometry, these results are interpreted using Manning's counter-ion condensation theory, which suggests that closely packed charged cross-linkers amplify inter-chain electrostatic interactions and trigger excess counter-ion condensation. Our findings suggest that, beyond a threshold spacing between fixed charges, increased functionalization may harm rather than help charge selectivity of IEMs.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Excellent high cyclic fatigue properties of a novel ultrafine-grained medium entropy alloy

Fatigue is a major cause of failure and requires dedicated investigation to validate the integrity of potential structural materials. As high and medium entropy alloys (HEAs and MEAs) are garnering significant attention from scientific communities, it is important to test the structural integrity of these novel alloys in cyclic loading environment. This study analyzed both monotonic and cyclic loading properties of a novel medium entropy alloy (MEA) CoCr 1.3 Ni in the ultrafine-grained (UFG) and fine grain (FG) conditions. The UFG MEA performs better than the FG MEA during cyclic loading. Microstructural evolution after cyclic loading via electron back-scattered diffraction shows microstructural stability of both FG and UFG microstructures. Transmission electron microscopy suggests formation of stacking faults and fine-scale HCP transformation during cyclic loading.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Microstructure effects on fatigue crack growth in additively manufactured Ti–6Al–4V

In this article we investigate the relationship between the different microstructural features in additively-manufactured (AM) Direct Metal Laser Deposited Ti–6Al–4V alloys and the observed fatigue and fracture behaviors, using high resolution Digital Image Correlation experiments and microstructural imaging. Fatigue cracks in the AM specimens were observed to periodically propagate parallel to the α' laths and deflect at prior β grain boundaries. Corresponding plastic strain distributions show needle-like regions of high strain that correlated to the α' laths, suggesting significant influence of the microstructure on the plastic zone. In many cases, the fatigue cracks also propagated towards voids from unsintered powder or gas entrapment in the vicinity. In several experiments, premature failure of the AM specimens occurred under monotonic fracture or cyclic fatigue loading, which we attribute to the presence of void clusters located near the crack-tip. These fatigue and fracture characteristics were similar for AM specimens of different build-orientations.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Anisotropy evolution of elastomeric foams during uniaxial compression measured via in-situ X-ray computed tomography

We have characterized the three-dimensional evolution of microstructural anisotropy of a family of elastomeric foams during uniaxial compression via in-situ X-ray computed tomography. Flexible polyurethane foam specimens with densities of 136, 160 and 240 kg/m 3 were compressed in uniaxial stress tests both parallel and perpendicular to the foam rise direction, to engineering strains exceeding 70%. The uncompressed microstructures show slightly elongated ellipsoidal pores, with elongation aligned parallel to the foam rise direction. The evolution of this microstructural anisotropy during deformation is quantified based on the autocorrelation of the image intensity, and verified via the mean intercept length as well as the shape of individual pores. Trends are consistent across all three methods. In the rise direction, the material remains transversely anisotropic throughout compression. Anisotropy initially decreases with compression, reaches a minimum, then increases up to large strains, followed by a small decrease in anisotropy at the largest strains as pores collapse. Compression perpendicular to the foam rise direction induces secondary anisotropy with respect to the compression axis, in addition to primary anisotropy associated with the foam rise direction. In contrast to compression in the rise direction, primary anisotropy initially increases with compression, and shows a slight decrease at large strains. These surprising non-monotonic trends and qualitative differences in rise and transverse loading are explained based on the compression of initially ellipsoidal pores. Microstructural anisotropy trends reflect macroscopic stress-strain and lateral strain response. These findings provide novel quantitative connections between three-dimensional microstructure and anisotropy in moderate density polymer foams up to large deformation, with important implications for understanding complex three-dimensional states of deformation.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Two-step annealing induced structural rejuvenation: A cause for memory effect in metallic glasses

The structural origin of the memory effect is still elusive in glassy materials. Here, in this letter, the memory effect in a series of metallic glasses (MGs) is observed by two step annealing using differential scanning calorimetry (DSC) and molecular dynamics simulations. It demonstrates that the Kovacs peak can be reflected from not only the system potential energy but also the atomic dynamics, showing the memory effect could originate from the formation of more loose packing configurations around mobile atoms by structural rejuvenation in the second step of high temperature annealing. In contrast, the high-low temperature annealing protocol can only induce the monotonic relaxation. Therefore, our results pave a pathway to better understand the origin of memory effect in MGs and other glassy materials from their dynamics and local atomic structure.

Memory effect↗

DOE OSTI2026

Deuterium retention characteristics during lithium powder and granule injection in EAST

Fuel retention remains a critical challenge for magnetic confinement fusion devices. As a low-Z material, lithium plays a key role in tokamak wall conditioning and impurity control. In this study, the fuel retention behaviors associated with two lithium forms—powder and granule—are systematically examined using the gas balance method. Both forms of lithium injection significantly enhance fuel retention, shifting the wall behavior from net outgassing to net absorption. For lithium powder injection, compared with the reference discharge, a suppression efficiency exceeding 40% is achieved relative to the number of injected lithium atoms. Moreover, discharges with different injection rates show a monotonic increase in retained fuel with the injected lithium quantity. In contrast, repeated granule injections exhibit a pronounced cumulative effect, with the retention ratio varying from 0.16 to 0.65 over successive discharges, indicating progressive enhancement of wall absorption and deuterium retention. These results advance the understanding of wall behavior modification induced by solid material injection and provide insights for developing effective wall-conditioning strategies using low-Z materials in ITER and future fusion reactors, while the expected high retention may ultimately exclude the use of Li wall conditioning in future fusion devices.

Fuel retention↗

DOE OSTI2026

The effectiveness of D 2 pellet and gas injection in reducing intra-ELM tungsten erosion and heat flux in the DIII-D small angle slot divertor

Edge localized modes (ELMs) in H-mode plasmas can melt and erode plasma-facing components (PFCs) and lead to impurities in the core, reducing confinement. This study analyzes the use of D 2 pellet and gas injection for ELM mitigation on the DIII-D tokamak during the 2022 Small Angle Slot V-shaped Tungsten (W) (SAS-VW) divertor campaign, reducing W erosion and heat flux during ELMs. D α (656 nm) and WI (400.9 nm) filterscopes and Langmuir probes provide photon emission and electron density/temperature to estimate W atom erosion using the S/XB method, while surface eroding thermocouples measured ELM peak heat flux at the outer strike point (OSP). Thomson Scattering measurements of pedestal T e and n e provided input to predict W divertor erosion and heat flux during ELMs via the Free-Streaming plus Recycling Model (FSRM). While a greater D 2 mass injection rate decreased the ELM peak heat flux, the impact on W erosion was not monotonic. The average ‘large’ intra-ELM W erosion was lower for plasma shots with D 2 mass injection compared to the plasma shots without any D 2 mass injection in the SAS-VW divertor. However, plasma shots did not see significant changes in ‘large’ intra-ELM W divertor erosion as the D 2 mass injection rate increased. On average, the FSRM overestimated SAS-VW experimental intra-ELM W erosion by a factor of 6.9, but the overestimation is reduced to a factor of 3.6 with the implication of C deposition effects. Generally, experimentally measured and predicted quantities were worse for plasma shots with a lower D 2 mass injection rate and corresponding higher plasma carbon (C) impurity percentage (f C ). The discrepancies are postulated to be due to C/W material mixing, for which a simple analytic mixed-material model is presented. These results highlight the importance of incorporating and improving the robustness of a mixed-material layer model in the analysis of PFC erosion on present and future tokamak devices.

Carbon (C)↗

DOE OSTI2026

Surface normal emissivity measurements in uncoated and oxidized B-coated plasma facing component materials in the long wavelength infrared spectrum

Accurate surface emissivity measurements are integral to the fidelity of the infrared thermography diagnostic evaluation in fusion reactors. The emissivities of ATJ TM graphite, Sigrafine® (R6510) graphite, and TZM alloy were measured as a function of temperature in accordance with the Contact Thermometer Method in the ASTM E1933 standard. Samples were heated resistively in a high-vacuum chamber, and the surface temperature was monitored using a surface thermocouple and a Telops long-wavelength infrared camera. The surfaces of Sigrafine® graphite and TZM alloy samples were coated with 10 nm and 20 nm layers of oxidized boron and were also measured in the uncoated condition. The thickness was assessed from measurement by a quartz crystal microbalance (QCM). ATJ TM graphite was uncoated. The measured emissivity of ATJ TM Graphite ranged from 0.82 to 0.83, uncoated Sigrafine® graphite ranged from 0.76 to 0.98, and uncoated TZM alloy ranged from 0.11 to 0.13. Oxidized boron coatings increased the emissivity of the TZM alloy to 0.18–0.23 but decreased the emissivity of Sigrafine® graphite to 0.56–0.66 for a 10 nm coating and to 0.65–0.74 for a 20 nm coating. In contrast to the expected blackbody radiance, the emissivity of uncoated Sigrafine® graphite and TZM alloy did not monotonically increase with temperature from 100 to 500 ℃.

Emissivity↗