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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Dispersion relations in non-relativistic two-dimensional materials from quasinormal modes in Hôrava Gravity

We compute dispersion relations of non-hydrodynamic and hydrodynamic modes in a non-relativistic strongly coupled two-dimensional quantum field theory. This is achieved by numerically computing quasinormal modes (QNMs) of a particular analytically known black brane solution to 3+1-dimensional Horava Gravity. Horava Gravity is distinguished from Einstein Gravity by the presence of a scalar field, termed the khronon, defining a preferred time-foliation. Surprisingly, for this black brane solution, the khronon fluctuation numerically decouples from all others, having its own set of purely imaginary eigenfrequencies, for which we provide an analytic expression. All other Horava Gravity QNMs are expressed analytically in terms of QNMs of Einstein Gravity, in units involving the khronon coupling constants and various horizons. Our numerical computation reproduces the analytically known momentum diffusion mode, and extends the analytic expression for the sound modes to a wide range of khronon coupling values. In the eikonal limit (large momentum limit), the analytically known dispersion of QNM frequencies with the momentum is reproduced by our numerics. We provide a parametrization of all QNM frequencies to fourth order in the momentum. We demonstrate perturbative stability in a wide range of coupling constants and momenta.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Coupling of nitric acid digestion and anion-exchange resin separation for the determination of methylmercury isotopic composition within organisms

Isotope ratios of methylmercury (MeHg) within organisms can be used to identify sources of MeHg that have accumulated in food webs, but these isotopic compositions are masked in organisms at lower trophic levels by the presence of inorganic mercury (iHg). To facilitate measurement of MeHg isotope ratios in organisms, we developed a method of extracting and isolating MeHg from fsh and aquatic invertebrates for compound-specifc isotopic analysis involving nitric acid digestion, batch anion-exchange resin separation, and pre-concentration by purge and trap. Recovery of MeHg was quantifed after each step in the procedure, and the average cumulative recovery of MeHg was 93.4±2.9% (1 SD, n=28) for biological reference materials and natural biota samples and 96.9±1.8% (1 SD, n=5) for aqueous MeHgCl standards. The amount of iHg impurities was also quantifed after each step, and the average MeHg purity was 97.8±4.3% (1 SD, n=28) across all reference materials and natural biota samples after the fnal separation step. Measured MeHg isotopic compositions of reference materials agreed with literature values obtained using other MeHg separation techniques, and MeHg isotope ratios of aqueous standards, reference materials, and natural biota samples were reproducible. On average, the reproducibility associated with reference material process replicates (2 SD) was 0.10‰ for δ 202 MeHg and 0.04‰ for Δ 199 MeHg. This new method provides a streamlined, reliable technique that utilizes a single sample aliquot for MeHg concentration and isotopic analysis. Furthermore, this promotes a tight coupling between MeHg concentration, %MeHg, and Hg isotopic composition, which may be especially benefcial for studying complex food webs with multiple isotopically distinct sources of iHg and/or MeHg.

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

Opportunistic bone density screening for the abdominal radiologist using colored CT images: a pilot retrospective study

Purpose: The purpose of the study was to develop an accurate and reproducible method for detecting low spinal bone density on abdominal CT images. Methods: For this IRB-approved HIPAA-compliant single-center retrospective study, nonenhanced CT images of the lower abdomen were obtained in 631 African-American participants. Mean attenuation of L3/L4 was associated with quantitative CT bone density (QCT) in a randomly selected training cohort (N = 511), and receiver operating characteristics analysis was used to identify the optimal mean attenuation threshold for differentiating normal from low bone density. Custom image processing software was used to generate grayscale and colored CT images of the midline spine, with green for normal and red for low bone density. Five radiologists independently assessed bone density at L3/L4 in a validation cohort (N = 120) using various methods: QCT, visual assessment of sagittal grayscale images (Grayscale), quantitative measurement of mean attenuation on a midline sagittal image (Attenuation), and visual assessment of a midline sagittal colored image (Color). Accuracy was calculated using the average QCT bone density as a reference standard. Inter-observer agreement was assessed using intraclass correlation coefficient (ICC). Results: The optimal mean attenuation threshold for differentiating normal from low bone density at L3/L4 was 145 Hounsfield Units. The average accuracy of Grayscale, Attenuation, and Color methods was 58, 87, and 91% (p < 0.001), respectively. Inter-observer agreement was poor for Grayscale (ICC: 0.20; 95% CI 0.12, 0.28) and excellent for both Attenuation (ICC: 0.85; 95% CI 0.73, 0.91) and Color methods (ICC: 0.87; 95% CI 0.83, 0.90). Conclusion: Detection of low spinal bone density using colored abdominal CT images was highly accurate and reproducible.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2019

R2 relaxometry based MR imaging for estimation of liver iron content: A comparison between two methods

Purpose: To compare the reproducibility and accuracy of R2-relaxometry MRI for estimation of liver iron concentration (LIC) between in-house analysis and FDA-approved commercially available third party results. Methods: All MR studies were performed on a 1.5T scanner. Multi-echo spin-echo scans with a fixed TR and increasing TE values of 6 ms, 9 ms, 12 ms, 15 ms, and 18 ms (spaced at 3 ms intervals) were used. Post-processing of the images to calculate mean relaxivity, R2, included drawing of regions of interest to include the whole liver on mid-slice. The relationship between liver R2 values and estimated LIC calculated with in-house analysis and values reported by an external company (FerriScan{sup ®}, Resonance Health, Australia) were assessed with correlation coefficients and Bland–Altman difference plots. Continuous variables are presented as mean ± standard deviation. Significance was set at p value < 0.05. Results: 474 studies from 175 patients were included in the study (mean age 10.4 ± 4.2 years (range 1–18 years); 254 studies from girls, 220 studies from boys). LIC ranged from 0.6 to 43 mg/g dry tissue, covering a broad range from normal levels to extremely high iron levels. Linearity between proprietary and in-house methods was excellent across the observed range for R2 (31.5 to 334.8 s{sup −1}); showing a correlation coefficient of r = 0.87, p < 0.001. Bland–Altman R2 difference plot between the two methods shows a mean bias of + 21.5 s{sup −1} (range − 47.0 to + 90.0 s{sup −1} between two standard deviations). LIC reported by FerriScan{sup ®} compared with LIC estimated in-house with R2 as reported by FerriScan{sup ®} agreed strongly, (r = 1.0, p < 0.001). Conclusion: R2 relaxometry MR imaging for liver iron concentration estimation is reproducible between proprietary FDA-approved commercial software and in-house analysis methods.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2018

Evaluation of multi-decadal UCLA-CFSv2 simulation and impact of interactive atmospheric-ocean feedback on global and regional variability

This paper evaluates multi-decadal simulations of the UCLA version of Climate Forecast System version 2 (CFSv2), in which the default Noah land surface model has been replaced with the Simplified Simple Biosphere Model version-2 (SSiB2). To examine the influence of the atmosphere-ocean (AO) interaction on the variability, two different simulations were conducted: one with interactive ocean component, and the other constrained by the prescribed sea surface temperature. We evaluate the mean seasonal climatology of precipitation and temperature, along with the model’s ability to reproduce atmospheric variability at different scales over the globe, including extratropical modes of atmospheric variability, and long-term trends of global and hemispheric temperature and regional precipitation. Here, we particularly selected two monsoon regions, East Asia and West Africa, where the simulation of multi-decadal variations which has heretofore been a challenging task, to examine decadal variation of monsoon precipitation. In general, temperature anomaly trends were better captured than those of precipitation in both simulations. Results suggest that the AO interaction, represented as latent heat flux, contributes to improve reproducibility of global-wide climatology, extratropical modes of atmospheric variability, and variability in the multi-decadal climate simulation, as well as for inter decadal variability of the East Asian summer monsoon.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Quantifying the agreement between observed and simulated extratropical modes of interannual variability

Using historical simulations of the Coupled Model Intercomparison Project-5 (CMIP5) and multiple observationally-based datasets, we employ skill metrics to analyze the fidelity of the simulated Northern Annular Mode, the North Atlantic Oscillation, the Pacific North America pattern, the Southern Annular Mode, the Pacific Decadal Oscillation, the North Pacific Oscillation, and the North Pacific Gyre Oscillation. We assess the benefits of a unified approach to evaluate these modes of variability, which we call the common basis function (CBF) approach, based on projecting model anomalies onto observed empirical orthogonal functions (EOFs). The CBF approach circumvents issues with conventional EOF analysis, eliminating, for example, corrections of arbitrarily assigned, but inconsistent, signs of the EOF’s/PC’s being compared. It also avoids the problem that sometimes the first observed EOF is more similar to a higher order model EOF, particularly if the simulated EOFs are not well separated. Compared to conventional EOF analysis of models, the CBF approach indicates that models compare significantly better with observations in terms of pattern correlation and root-mean-squared-error (RMSE) than heretofore suggested. In many cases, models are doing a credible job at capturing the observationally-based estimates of patterns; however, errors in simulated amplitudes can be large and more egregious than pattern errors. In the context of the broad distribution of errors in the CMIP5 ensemble, sensitivity tests demonstrate that our results are relatively insensitive to methodological considerations (CBF vs. conventional approach), observational uncertainties in pattern (as determined by using multiple datasets), and internal variability (when multiple realizations from the same model are compared). The skill metrics proposed in this study can provide a useful summary of the ability of models to reproduce the observed EOF patterns and amplitudes. Additionally, the skill metrics can be used as a tool to objectively highlight where potential model improvements might be made. Finally, we advocate more systematic and objective testing of simulated extratropical variability, especially during the non-dominant seasons of each mode, when many models are performing relatively poorly.

58 GEOSCIENCES↗
DOE OSTI2020

Wintertime Arctic Oscillation and North Atlantic Oscillation and their impacts on the Northern Hemisphere climate in E3SM

The characteristics of the wintertime Arctic Oscillation (AO) and North Atlantic Oscillation (NAO) and their impacts on climate variability over the Northern Hemisphere are important metrics for evaluating a climate system model. Observational analyses reveal that the horizontal and vertical structures in the AO and NAO exhibit a meridional dipole and a large-scale barotropic pattern between the Arctic and mid-latitudes. Historical model simulations from the Energy Exascale Earth System Model (E3SM-HIST) are used to identify how well it captures these major climate modes. It is found that the simulated AO and NAO modes have spatial structures similar to the observed features. In addition, the observed frequency bands in the AO and NAO-related time variability are captured well in the E3SM-HIST simulation. Associated with the positive phase in wintertime AO and NAO, zonal flow and warm advection in mid-latitude continents are enhanced, along with stronger cold flow from enhanced northerly winds over high latitudes. These features are linked to the atmospheric circulation pattern reflected by lower SLP anomalies over the Arctic and higher SLP anomalies over the mid-latitudes. In E3SM-HIST, these spatial associations and main structural features are analogous to those in observations. In the time-height evolution related to winter AO and NAO modes, it can also be seen that the simulations reproduce the downward propagating patterns in observations. Nevertheless, the vertical structures associated with AO and NAO in E3SM-HIST exhibit substantial biases in the lower stratosphere. The cause of these stratospheric biases is investigated using the strength of climatological stratospheric polar vortex (SPV) and wave activity fluxes. The results herein suggest that E3SM-HIST has a reasonable skill in reproducing the observed characteristics related to the winter AO and NAO, although there exist systematic biases in the associated climate variability.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Elastic thermobarometry on metapelites across the crustal section of the Famatinian Arc, Argentina

We applied elastic thermobarometry on garnet-bearing migmatites along two transects through the crustal section at Sierra Valle Fértil-La Huerta, Argentina. We performed quartz-in-garnet barometry and zircon-in-garnet thermometry on metapelites from different paleo-depths across the crustal section. Our work recovers entrapment pressures ranging from 240 to 1330 MPa and entrapment temperatures between 691 and 1574 °C. The entrapment conditions are broadly consistent with anticipated pressures and temperatures along the crustal section derived previously using conventional, thermodynamic thermobarometers. The quartz-in-garnet barometer reproduces those conventionally established entrapment conditions when samples only experienced conditions within the alpha-quartz stability field. Raman-derived pressures for samples that experienced beta-quartz reference conditions are commonly much higher than those established by conventional barometry. Samples that preserve compressive (positive) residual pressures best reproduce reference entrapment pressures. Entrapment temperatures show high variability and overestimation of temperature conditions compared to conventional results. These results indicate elastic thermobarometry over- or under-estimates crystallization conditions in rocks crystallized at high temperatures, as is common in the Famatinian Arc deep-crust. We suggest that modeling quartz behavior across the alpha–beta transition may present challenges, as does shape maturation, viscous deformation, and radiation damage in zircon.

58 GEOSCIENCES↗
DOE OSTI2021

The influence of tillage and fertilizer on the flux and source of nitrous oxide with reference to atmospheric variation using laser spectroscopy

Nitrous oxide (N 2 O) is the third most important long-lived greenhouse gas and agriculture is the largest source of N 2 O emissions. Curbing N 2 O emissions requires understanding influences on the flux and sources of N 2 O. We measured flux and evaluated microbial sources of N 2 O using site preference ( S P ; the intramolecular distribution of 15 N in N 2 O) in flux chambers from a grassland tilling and agricultural fertilization experiments and atmosphere. We identified values greater than that of the average atmosphere to reflect nitrification and/or fungal denitrification and those lower than atmosphere as increased denitrification. Our spectroscopic approach was based on an extensive calibration with 18 standards that yielded S P accuracy and reproducibility of 0.7 ‰ and 1.0 ‰, respectively, without preconcentration. Chamber samples from the tilling experiment taken ~ monthly over a year showed a wide range in N 2 O flux (0–1.9 g N 2 O-N ha -1 d -1 ) and S P (- 1.8 to 25.1 ‰). Flux and S P were not influenced by tilling but responded to sampling date. Large fluxes occurred in October and May in no-till when soils were warm and moist and during a spring thaw, an event likely representing release of N 2 O accumulated under snow cover. These high fluxes could not be ascribed to a single microbial process as S P differed among chambers. However, the year-long S P and flux data for no-till showed a slight direct relationship suggesting that nitrification increased with flux. The comparative data in till showed an inverse relationship indicating that high flux events are driven by denitrification. Corn ( Zea mays ) showed high fluxes and S P values indicative of nitrification ~ 4 wk after fertilization with subsequent declines in S P indicating denitrification. Although there was no effect of fertilizer treatment on flux or S P in switchgrass ( Panicum virgatum) , high fluxes occurred ~1 month after fertilization. In both treatments, S P was indicative of denitrification in many instances, but evidence of nitrification/fungal denitrification also prevailed. At 2 m atmospheric N 2 O S P had a range of 31.1 ‰ and 14.6 ‰ in the grassland tilling and agricultural fertilization experiments, respectively. These data suggest the influence of soil microbial processes on atmospheric N 2 O and argue against the use of the global average atmospheric S P in isotopic modeling approaches.

Environmental Sciences & Ecology↗
DOE OSTI2018

Mapping TES Temperature Sensitivity and Current Sensitivity as a Function of Temperature, Current, and Magnetic Field with IV Curve and Complex Admittance Measurements

We have specialized astronomical applications for X-ray microcalorimeters with superconducting transition edge sensors (TESs) that require exceptionally good TES performance, but which operate in the small-signal regime. We have therefore begun a program to carefully characterize the entire transition surface of TESs with and without the usual zebra stripes to see if there are reproducible local “sweet spots” where the performance is much better than average. These measurements require precise knowledge of the circuit parameters. Here, we show how the Shapiro effect can be used to precisely calibrate the value of the shunt resistor. We are also investigating the effects of stress and external magnetic fields to better understand reproducibility problems.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Host-specific and tissue-dependent orchestration of microbiome community structure in traditional rice paddy ecosystems

Abstract Background and aim Rice and duckweed are two monocotyledonous plants that naturally coexist in paddy fields. While the presence of duckweed in paddy fields significantly improves rice productivity, the interplay between soil microbes and the two plant hosts in this agroecosystem remains unexplored. Methods We compared the bacterial community structure between duckweed, rice and soil from multiple rice paddies. We also isolated bacteria from these communities and characterized their modes of bacterial colonization and plant growth-promotion using model plants. Results Our data indicate that host-specific and tissue-dependent factors reproducibly orchestrate the bacterial community structure associated with their plant hosts. This is corroborated by results from culture-dependent approaches in which the dominant genus Pantoea isolated from rice aerial tissues can strongly attach and colonize gnotobiotic duckweed in spite of the low representation of this bacterial genus in the natural duckweed microbiome. Our study identified a core of 254 bacterial taxa that are consistently found in all rice and duckweed tissue samples from rice paddy fields. Furthermore, characterizing auxin-producing bacteria isolates from both plant species identified potential plant growth-promoting bacteria that may improve growth for both duckweed and rice in paddy fields. Conclusions Results from this work provide evidence for the importance of the host tissue and species context in determining plant colonization by microbes in the paddy field system. The resources generated in this study could facilitate the agronomic deployment of microbes for more sustainable rice production.

Agriculture↗
DOE OSTI2019

Genome-wide association studies of bark texture in Populus trichocarpa

Plants have developed bark as a defense barrier to deal with environmental stresses, such as pathogen invasion, drought, and UV radiation. Bark is composed of dead differentiated cells and is formed when radial expansion pushes the cortex and epidermis outward creating secondary meristem. However, the genetic control of this complex phenotype is generally unknown. Here, we use association mapping to define the genomic regions associated with natural variation in bark texture (BT) in Populus trichocarpa. Clonally replicated provenance trials of P. trichocarpa were studied for BT collected across three sites, multiple years, and (2–3) biological replicates per site. Forty-one genomic intervals containing SNPs significantly associated with BT were detected that were highly reproducible across sites, years, and replicates. A list of candidate genes within these regions with related putative function was identified. A total of 98 genes were considered candidate genes due to significance and putative function with connection to the phenotype. Association mapping using low coverage sequencing allowed us to detect narrow genomic intervals (1–20 kb) with high reproducibility and shared candidate genes. For example, a membrane-associated apoptosis protein and a wall-associated receptor kinase (PR5K-like) protein, which both are involved in radial growth and tissue differentiation, lie within significant trait-associated region. Here, two copies of root hair defective3 genes, transmembrane protein in Populus differentiating xylem and phloem, were also significantly associated with BT and co-located with major quantitative trait locus (QTL) for BT, bark thickness, and diameter from our previous study suggesting an important role in radial growth.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

How variable are the volumetric measurements from gated perfusion SPECT when a one-day stress-rest protocol is used?

Background: Using myocardial perfusion scintigraphy (MPS), an increase in left ventricular (LV) volumes or a decrease in ejection fraction (EF) from rest to stress may be clinically important. The variation in these measures between the low-dose stress acquisition and high-dose rest acquisition in a one-day stress-rest protocol has not been established. We assessed the reproducibility of gated volumetric indices between stress and rest and the normal variation in ungated TID ratio for a one-day stress-rest {sup 99m}Tc-tetrofosmin protocol. Methods: Two thousand and one hundred and fifty eight (2158) {sup 99m}Tc-tetrofosmin MPS patient studies were analyzed retrospectively. Studies were excluded for incomplete data, significant technical difficulties, or (for gated analysis but not for analysis of TID ratio) if the LV EF was > 75%. An analysis of gated data was undertaken to establish the reproducibility of ventricular volumes and EF between stress and rest scans. Ungated volume data were analyzed to determine the confidence limits of TID ratio according to ventricular volume. Results: Gated data were analyzed for 621 patients without inducible hypoperfusion. Mean EF at rest was slightly higher than after stress (62.4% ± 10.3% vs 61.2% ± 10.4%, P < 0.001), and the standard deviation of the difference was 5.2% (95% CI 4.9% to 5.5%). Ungated volumes were available for 992 non-ischaemic patients. The upper 95% CI for TID ratio was 1.23. This increased from 1.20 to 1.37 between the highest and lowest deciles of rest ungated volume. Conclusion: Using a one-day stress-rest {sup 99m}Tc-tetrofosmin protocol, a fall in LV EF between rest and stress of > 11.6% or a TID ratio of > 1.23 is likely to be clinically reliable. The upper limit of normal for TID ratio needs to be increased for patients with small LV chamber volumes.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2019

Capability of CAM5.1 in simulating maximum air temperature patterns over West Africa during boreal spring

This study classifies maximum air temperature patterns over West Africa into six groups and evaluates the capability of a global climate model (Community Atmospheric Model version 5.1; CAM) to simulate them. We analyzed 45-year (1961–2005) multi-ensemble (50 members) simulations from CAM and compared the results with those of the Climate Research Unit (CRU) and the twentieth Century Reanalysis data sets. Using Self Organizing Map algorithm to classify the spatial patterns of maximum air temperature during boreal spring, the study reveals the temperature patterns that CAM can simulate well and those the model struggles to reproduce. The results show that the best agreements between the composites of observation and CAM occur in the first temperature pattern group (which features positive temperatures anomalies over the Sahel) and Node 2 (which features near-normal temperature) pattern of the third group. CAM succeeded in reproducing some of the associated regional atmospheric dynamics and thermodynamic features in winds (horizontal and vertical), temperature fields, the cloud fractions, and the mean sea-level pressure. Although CAM struggles to capture the relationship between air temperature patterns and tele-connection indices during the boreal spring season over West Africa, it agrees with observations that temperature patterns over the sub-region cannot be associated with a single climate index. An ensemble member (SIM48) captures the inter-annual variation of the observed temperaure patterns with high sycronization (η > 44%), much better than that of ensembles mean (η < 30%). SIM48 also captures adequately four of the spatial patterns in comparison to three captured by the ensembles mean. This indicates that, for better seasonal forecasts and more reliable future climate projections, the practice whereby an ensemble mean is based on uniformly averaging the members rather than the performance of individual ensemble members needs to be reviewed. Finally, the results of the study may be used to improve the perfomance of CAM over West Africa, thereby strengthening the on-going efforts to include CAM as part of multi-model forecasting system over West Africa.

Lawal, Kamoru A. (ORCID:0000000281988844)↗
DOE OSTI2021

Propagation of a Stress Pulse in a Heterogeneous Elastic Bar

The propagation of a wave pulse due to low-speed impact on a one-dimensional, heterogeneous bar is studied here. Due to the dispersive character of the medium, the pulse attenuates as it propagates. This attenuation is studied over propagation distances that are much longer than the size of the microstructure. A homogenized peridynamic material model can be calibrated to reproduce the attenuation and spreading of the wave. The calibration consists of matching the dispersion curve for the heterogeneous material near the limit of long wavelengths. It is demonstrated that the peridynamic method reproduces the attenuation of wave pulses predicted by an exact microstructural model over large propagation distances.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Phase diagram of magnetic shape memory alloy Ni 50 Mn $50–x$ In $x$ , 0 < $x$ , 25 from first principles, via spin cluster expansion and phonon vibrational entropies

The metamagnetic shape memory Heusler alloy Ni 50 Mn $50–x$ In $x$ exhibits a rich phase diagram featuring competing magnetic states, coupled magnetic–structural phase transitions, and strong compositional sensitivity. Existing first-principles approaches struggletocapturetheintertwinedchemical, magnetic, andvibrationaleffectsinthesealloys, necessitating a more integrated modeling framework. We develop a spin cluster expansion (spin-CE) framework augmented by a quasi-harmonic phonon model to capture both configurational (chemical and magnetic) and vibrational contributions to the free energy of Ni 50 Mn $50–x$ In $x$ over the full compositional range 0 ≤ x ≤25. The spin-CE includes both chemical clusters and composition-dependent Ising spin interactions, with parameters fit to a first-principles density functional theory (DFT) dataset. Using this approach, we predict the complete magnetostructural phase diagram and transformation temperatures of Ni 50 Mn $50–x$ In $x$ across the composition space. We find that vibrational entropy alone is insufficient to reproduce the martensitic transformation in the magnetic shape memory alloy regime, highlighting the essential role of magnetism. Incorporating both magnetic and vibrational contributions allows us to reproduce all experimentally known phases, including the disappearance of the stable martensite phase at a critical In concentration and the Curie temperature of the austenite phase. The method also captures the transition with increasing In in martensite from antiferromagnetic to ferromagnetic order and predicts re-entrant ferromagnetism, though the latter occurs at higher In content than reported experimentally. We discuss possible sources of this discrepancy and highlight the broader applicability of the method to other magnetostructurally complex materials, where it may offer mechanistic insight and predictive design capabilities.

Cluster expansion↗
DOE OSTI2024

Grain structure and texture selection regimes in metal powder bed fusion

Additive manufacturing (AM) offers opportunities to produce complex part geometries not possible with conventional processing and in some cases even improve part performance. However, adoption has been slowed by difficulties assessing microstructure variability and there is no straightforward approach to relate processing to grain structure characteristics. In this study, datasets from AdditiveFOAM heat transport simulations of laser powder bed fusion (LPBF) are used to drive ExaCA simulations of grain structure. The GPU utilization of ExaCA and an algorithmic update for modeling melt pool overlap region solidification enabled rapid and parallel simulation across a wider range of process conditions than previously explored with cellular automata-based solidification models. A texture selection angle $θ_s$ is defined based on melt pool overlap geometry, and the range of $θ_s$ over which a commonly observed texture transition occurs in characterized AM builds was well-reproduced by ExaCA simulations over a wide range of melt pool shape, hatch spacing, and layer height. ExaCA simulations with 90 degree rotation of the scan direction on every other layer reproduced a number of trends from the AM literature including grain refinement, the dominance of layers with larger melt pools on the final grain structure, and the weakening or strengthening of texture depending on odd and even layer melt pool overlap geometry. EBSD data from a benchmark AM part is used to validate the simulated mechanism of a layer rotation-induced texture strengthening effect. Importantly, these results expand the understanding of the mechanisms for texture selection in alloys with cubic crystal symmetry and offer an approach to easily evaluate processing conditions. With this new understanding, these modeling tools will enable anticipation of previously unexpected variations in grain structure and target specific microstructures and properties.

36 MATERIALS SCIENCE↗