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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

High-resolution Bayesian spatial autocorrelation (SPAC) quasi-3-D Vs model of Utah FORGE site with a dense geophone array

SUMMARY We expand the application of spatial autocorrelation (SPAC) from typical 1-D Vs profiles to quasi-3-D imaging via Bayesian Monte Carlo inversion (BMCI) using a dense nodal array (49 nodes) located at the Utah Frontier Observatory for Research in Geothermal Energy (FORGE) site. Combinations of 4 and 9 geophones in subarrays provide for 36 and 25 1-D Vs profiles, respectively. Profiles with error bars are determined by calculating coherency functions that fit observations in a frequency range of 0.2–5 Hz. Thus, a high-resolution quasi-3-D Vs model from the surface to 2.0 km depth is derived and shows that surface-parallel sedimentary strata deepen to the west, consistent with a 3-D seismic reflection survey. Moreover, the resulting Vs profile is consistent with a Vs profile derived from distributed acoustic sensing (DAS) data located in a borehole at the FORGE site. The quasi-3-D velocity model shows that the base of the basin dips ∼22° to the west and topography on the basement interface coincident with the Mag Lee Wash suggests that the bedrock interface is an unconformity.

Geochemistry & Geophysics↗
DOE OSTI2021

Effect of static local distortions vs. dynamic motions on the stability and band gaps of cubic oxide and halide perovskites

Ternary ABX 3 perovskites made of corner-sharing BX 6 octahedra have long featured prominently in solid-state chemistry and condensed matter physics. Still, the joint understanding of their two main subgroups—halides and oxides—has not been fully developed. Indeed, unlike the case in simpler compounds having a single, robust repeated motif (“monomorphous”), certain cubic perovskites can manifest a non-thermal (= intrinsic) distribution of local motifs (“polymorphous networks”). Such static deformations can include positional degrees of freedom (e.g., atomic displacements and octahedral tilting) or magnetic moment degrees of freedom in paramagnets. Unlike thermal motion, such static distortions do not time-average to zero, being an expression of the intrinsic symmetry breaking preference of the chemical bonding. Here, the present study compares electronic structure features of oxide and halide perovskites starting from the static polymorphous distribution of motifs described by Density Functional Theory (DFT) minimization of the internal energy, continuing to finite temperature thermal disorder modeled via finite temperature DFT molecular dynamics. We find that (i) different oxide vs. halide ABX 3 compounds adopt different energy-lowering symmetry-breaking modes. The calculated pair distribution function (PDF) of SrTiO 3 from the first-principles agrees with recently measured PDF. (ii) In both oxides and halides, such static distortions lead to band gap blueshifts with respect to undistorted cubic Pm-3m structure. (iii) For oxide perovskites, high-temperature molecular dynamics simulations initiated from the statically distorted polymorphous structures reveal that the thermally-induced distortions can lead to a band gap redshift. (iv) In contrast, for cubic halide perovskite CsPbI 3 , both the intrinsic distortions and the thermal distortions contribute in tandem to band gap blueshift, the former, intrinsic effect being dominant. (v) In the oxide SrTiO 3 and CaTiO 3 (but not in halide) perovskites, octahedral tilting leads to the emergence of a distinct Γ–Γ direct band gap component as a secondary valley minimum to the well-known indirect R–Γ gap. Understanding such intrinsic vs. thermal effects on oxide vs. halide perovskites holds the potential for designing target electronic properties.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Biomechanical Comparison of Anatomic Restoration of the Ulnar Footprint vs Traditional Ulnar Tunnels in Ulnar Collateral Ligament Reconstruction

Background: Current techniques for ulnar collateral ligament (UCL) reconstruction do not reproduce the anatomic ulnar footprint of the UCL. The purpose of this study was to describe a novel UCL reconstruction technique that utilizes proximal-to-distal ulnar bone tunnels to better re-create the anatomy of the UCL and to compare the biomechanical profile at time zero among this technique, the native UCL, and the traditional docking technique. Hypothesis: The biomechanical profile of the anatomic technique is similar to the native UCL and traditional docking technique. Study Design: Controlled laboratory study. Methods: Ten matched cadaveric elbows were potted with the forearm in neutral rotation. The palmaris longus tendon graft was harvested, and bones were sectioned 14 cm proximal and distal to the elbow joint. Specimen testing included (1) native UCL testing performed at 90° of flexion with 0.5 N·m of valgus moment preload, (2) cyclic loading from 0.5 to 5 N·m of valgus moment for 1000 cycles at 1 Hz, and (3) load to failure at 0.2 mm/s. Elbows then underwent UCL reconstruction with 1 elbow of each pair receiving the classic docking technique using either anatomic (proximal to distal) or traditional (anterior to posterior) tunnel locations. Specimen testing was then repeated as described. Results: There were no differences in maximum load at failure between the anatomic and traditional tunnel location techniques (mean ± SD, 34.90 ± 10.65 vs 37.28 ± 14.26 N·m; P = .644) or when including the native UCL (45.83 ± 17.03 N·m; P = .099). Additionally, there were no differences in valgus angle after 1000 cycles across the anatomic technique (4.58°± 1.47°), traditional technique (4.08°± 1.28°), and native UCL (4.07°± 1.99°). The anatomic group and the native UCL had similar valgus angles at failure (24.13°± 5.86° vs 20.13°± 5.70°; P = .083), while the traditional group had a higher valgus angle at failure when compared with the native UCL (24.88°± 6.18° vs 19.44°± 5.86°; P = .015). Conclusion: In this cadaveric model, UCL reconstruction with the docking technique utilizing proximal-to-distal ulnar tunnels better restored the ulnar footprint while providing valgus stability comparable with reconstruction with the docking technique using traditional anterior-to-posterior ulnar tunnel locations. These results suggest that utilization of the anatomic tunnel location in UCL reconstruction has similar biomechanical properties to the traditional method at the time of initial fixation (ie, not accounting for healing after reconstruction in vivo) while keeping the ulnar tunnels farther from the ulnar nerve. Further studies are warranted to determine if an anatomically based UCL reconstruction results in differing outcomes than traditional reconstruction techniques. Clinical Relevance: Current UCL reconstruction techniques do not accurately re-create the ulnar UCL footprint. The UCL is a dynamic constraint to valgus loads at the elbow, and a more anatomic reconstruction may afford more natural joint kinematics. This more anatomic technique performs similarly to the traditional docking technique at time zero, and the results of this study may offer a starting point for future in vivo studies.

Chang, Edward S.↗
DOE OSTI2026

Intermediate Bandgap (IB) Cu 3 VS x Se 4−x Nanocrystals as a New Class of Light Absorbing Semiconductors

A new family of highly uniform, cubic-shaped Cu 3 VS x Se 4−x (CVSSe; 0 ≤ x ≤ 4) nanocrystals based on earth-abundant materials with intermediate bandgaps (IB) in the visible range is reported, synthesized via a hot-injection method. The IB transitions and optical band gap of the novel CVSSe nanocrystals are investigated using ultraviolet-visible spectroscopy, revealing tunable band gaps that span the visible and near-infrared regimes. The composition-dependent relationships among the crystal phase, optical band gap, and photoluminescence properties of the novel IB semiconductors with progressive substitution of Se by S are examined in detail. High-resolution transmission electron microscopy and scanning electron microscopy characterization confirm the high crystallinity and uniform size (~19.7 nm × 17.2 nm for Cu 3 VS 4 ) of the cubic-shaped nanocrystals. Density functional theory (DFT) calculations based on virtual crystal approximation support the experimental findings, showing good agreement in lattice parameters and band gaps across the CVSSe series and lending confidence that the targeted phases and compositions have been successfully realized. A current conversion efficiency, i.e., incident photon-to-current efficiency, of 14.7% was achieved with the p-type IB semiconductor Cu 3 VS 4 . These novel p-type IB semiconductor nanocrystals hold promise for enabling thin film solar cells with efficiencies beyond the Shockley–Queisser limit by allowing sub-band-gap photon absorption through intermediate-band transitions, in addition to the conventional direct-band-gap transition.

Cu3VSxSe4−x↗
DOE OSTI2021

How Useful are Conventional I–Vs for Performance Calibration of Single- and Two-Junction Perovskite Solar Cells? A Statistical Analysis of Performance Data on ≈200 Cells from 30 Global Sources

As perovskite photovoltaics (PV) advance from the laboratory to commercial prototypes, their accurate and reliable performance testing is becoming increasingly important. The well-documented dynamic response of perovskite solar cells to an external applied voltage has led to the development of steady-state performance measurement methods; however, these methods have not been widely adopted by the perovskite PV community. A key reason for this is that steady-state measurement methods take tens of minutes to complete, as opposed to conventional "fast" current-voltage (I-V) measurements usually lasting a few seconds. Fast I-Vs arise from a snapshot, almost always not a steady-state condition of the device; however, given their widespread use, the question arises: how do performance parameters of perovskite PV compare when measured with fast I-V and with a steady-state method? Results compiled from approximately 200 perovskite PV cells, including single junction, and two-terminal perovskite-perovskite and perovskite-Si tandems, show that fast I-Vs can provide a useful measure of the open-circuit voltage of the devices, while the short-circuit current and the overall efficiency can be widely misestimated. Here, the implications of these findings on performance testing protocols are discussed and possible options for fast and accurate testing of perovskite PV are proposed.

14 SOLAR ENERGY↗
DOE OSTI2021

Electronic structure and charge-density wave transition in monolayer $\mathrm{VS}_2$

Vanadium disulfide (VS 2 ) attracts elevated interests for its charge-density wave (CDW) phase transition, ferromagnetism, and catalytic reactivity, but the electronic structure of monolayer has not been well understood yet. Here we report synthesis of epitaxial 1T VS 2 monolayer on bilayer graphene grown by molecular-beam epitaxy (MBE). Angle-resolved photoemission spectroscopy (ARPES) measurements reveal that Fermi surface with six elliptical pockets centered at the M points shows gap opening at low temperature. Temperature-dependence of the gap size suggests existence of CDW phase transition above room temperature. Here, our observations provide important evidence to understand the strongly correlated electron physics and the related surface catalytic properties in two-dimensional transition-metal dichalcogenides (TMDCs).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Switchgrass-associated soil microbes have subtle but distinct effects on germination vs. growth under drought

Soil microbial communities can play a large role in plant fitness, including plants’ response to drought. How microbes mediate drought response may also differ across the plants’ life stage, but studies rarely study causal effects of microbes on plant fitness at multiple stages. We conducted a greenhouse experiment on switchgrass (Panicum virgatum L.) to investigate how microbial presence (sterile bulk vs. live bulk soils) and microbial source (communities from bulk vs. rhizosphere soil) affect germination and seedling growth (life-stage) during drought. We also investigated how drought and life-stage alter the assembly of the inoculated communities. Both drought conditions and the absence of microbes reduced germination (49% and 50% fewer seedlings, respectively, p < 0.05), but there were few effects of microbial presence on older seedlings. In addition, microbial source had no effect on the evaluated plant traits, but interestingly, the initially similar bulk and rhizosphere communities became compositionally distinct after 34 days with germinating seeds, but not with seedlings. Therefore, it may be that the plants did respond to microbial source through changes in seed or root exudates, and calls for further study. Finally, while sometimes microbes did benefit plants under drought, we did not find evidence that they are especially beneficial in this condition. We suggest that microbes’ effects differ across plant life stage, and may be both positive and negative. Further research should advance understanding of plant stress tolerance within a framework of plant-microbiome co-development.

drought↗
DOE OSTI2021

Azo(xy) vs Aniline Selectivity in Catalytic Nitroarene Reduction by Intermetallics: Experiments and Simulations

Intermetallic nanoparticles are promising catalysts in hydrogenation and fuel cell technologies. Much is known about the ability of intermetallic nanoparticles to selectively reduce nitro vs alkene, alcohol, or halide functional groups; less is known about their selectivity toward aniline vs azo or azoxy condensation products that result from the reduction of a nitro group alone. Because azo(xy)arenes bear promise as dyes, chemical stabilizers, and building blocks to functional materials but can be difficult to isolate, developing high surface area nanoparticle catalysts that display azo(xy) selectivity is desirable. To address this question, we studied a family of nanocrystalline group 10 metal (Pd, Pt)- and group 14 metal (Ge, Sn, Pb)-containing intermetallics-Pd 2 Ge, Pd 2 Sn, Pd 3 Sn 2 , Pd 3 Pb, and PtSn-in the catalytic reduction of nitroarenes. In contrast to monometallic Au, Pt, and Pd nanoparticles and "random" PdxSn1 – x nanoalloys, which are selective for aniline, nanoparticles of atomically precise intermetallic Pd 2 Ge, Pd 2 Sn, Pd 3 Sn 2 , and PtSn prefer an indirect condensation pathway and have a high selectivity for the azo(xy) products. The only exception is Pd 3 Pb, the most active among the intermetallic nanoparticles studied here, which is instead selective for aniline. Employing a novel application of molecular dynamics-based on machine learned potentials within a DeePMD framework-to heterogeneous catalysis, we are able to identify key reaction species on the different types of catalysts employed, furthering our understanding of the unique selectivity of these materials. By demonstrating how intermetallic nanoparticles can be as active yet more selective than other more traditional catalysts, this work provides new physical insights and opens new opportunities in the use of these materials in other important chemical transformations and applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

An investigation of shock formation vs shock mitigation of colliding plasma jets

Here, this work studies the interaction between colliding plasma jets to understand regimes in which jet merging results in shock formation vs regimes in which the shock formation is mitigated due to the collisionless interpenetration of the jets. A kinetic model is required for this study because fluid models will always produce a shock upon the collision of plasma jets. The continuum-kinetic, Vlasov–Maxwell–Dougherty model with one velocity dimension is used to accurately capture shock heating, along with a novel coupling with a moment equation to evolve perpendicular temperature for computational efficiency. As a result, this relatively inexpensive simulation can be used for detailed scans of the parameter space toward predictions of shocked vs shock-mitigated regimes, which is of interest for several fusion concepts such as plasma-jet-driven magneto-inertial fusion, high-energy-density plasmas, astrophysical phenomena, and other laboratory plasmas. The initial results obtained using this approach are in agreement with the preliminary outcomes of the plasma liner experiment.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Predictive outlook for experiments resolving prompt vs local redeposition of high- Z materials in tokamaks

High-Z plasma facing components redeposit within the sheath through a combination of two distinct mechanisms: prompt (or geometric-driven) and local (or sheath-driven) redeposition. Experimental efforts are needed to determine the leading-order parameters influencing prompt-vs-local trade-off, which sets the fraction of material entering the scrape-off layer. In preparation for such experiments, leading-order parameters are isolated within the PYEAD-RustBCA-GITR coupled net erosion code using Sobol’ sensitivity analysis. Then, experiments resolving prompt-vs-local trade-off under variation of these leading-order parameters are proposed using an isotopic coupon design with multifaceted diagnostic coverage. The measurability of these experiments is evaluated using synthetic diagnostics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Data for "Soil carbon dynamics during drying vs. rewetting: Importance of antecedent moisture conditions"

This dataset contains data used for the paper "Soil carbon dynamics during drying vs. rewetting: importance of antecedent moisture conditions". The Related References field will be updated with a full citation when available.Soil moisture influences soil carbon dynamics, including microbial growth and respiration. The response of such ‘soil respiration’ to moisture changes is generally assumed to be linear and reversible, i.e. to depend only on the current moisture state. Current models thus do not account for antecedent soil moisture conditions when determining soil respiration or the available substrate pool. We conducted a laboratory incubation to determine how the antecedent conditions of drought and flood influenced soil organic matter (SOM) chemistry, bioavailability, and respiration. We sampled soils from an upland coastal forest, Beaver Creek, WA USA, and subjected them to drying and rewetting treatments. For the drying treatment, field moist soils were saturated and then dried to 75, 50, 35, and 5 % saturation. In the rewetting treatment, field moist soils were air-dried and then rewet to 35, 50, 75, and 100 % saturation. We measured respiration and water extractable organic carbon (WEOC) concentrations and used 1H-NMR and FT-ICR-MS to characterize the WEOC pool across the treatments. The drying vs. wetting treatment strongly influenced SOM bioavailability, as rewet soils (with antecedent drought) had greater WEOC concentrations and respiration fluxes compared to the drying soils (with antecedent flood). In addition, air-dry soils had the highest WEOC concentrations, and the NMR-resolved peaks showed a strong contribution of protein groups in these soils. Both NMR and FT-ICR-MS analyses indicated increased contribution of complex aromatic groups/molecules in the rewet soils, compared to the drying soils. We suggest that drying introduced organic matter into the WEOC pool via desorption of aromatic molecules and/or by microbial cell lysis, and this stimulated microbial mineralization rates. Our work indicates that even short-term shifts in antecedent moisture conditions can strongly influence soil C dynamics at the core scale. The predictive uncertainties in current soil models may be reduced by a more accurate representation of soil water and C persistence that includes a mechanistic and quantitative understanding of the impact of antecedent moisture conditions.This dataset contains a compressed (.zip) archive of the data and R scripts used for this manuscript. The dataset includes files in .csv and .txt format, which can be accessed and processed using MS Excel or R. NMR data are provided as raw output data (accessed in Bruker TopSpin or MestreNova) as well as the MestreNova-processed files. This archive can also be accessed on GitHub at https://github.com/kaizadp/hysteresis_and_soil_carbon (DOI: 10.5281/zenodo.4432885).

1H-NMR↗
NASA NTRS1983

Expected cycle life vs. depth of discharge relationships of well-behaved single cells and cell strings

The present investigation is concerned with the factors which might influence the cycle life vs. depth of discharge relationship, taking into account the rate of loss of cell capacity, the amount of excess capacity built into the cells, and the penalty in capacity loss resulting from the use of deep depths of discharge. 'First principles' are used to develop a cell life model for somewhat arbitrary conditions. This model is then used to estimate the cycle life vs. depth of discharge relationships for 'well behaved' cells. The stochastic variations associated with groupings of single cells are then introduced to the battery pack cycle life model. The term 'well behaved' cell is used to describe a single cell which does not suffer any abrupt failure mode during the course of its operation. It gradually loses capacity for any number of the usual reasons at a rate which is the product of the fractional depth of discharge and a factor which is characteristic of the cell under consideration.

Thaller, L. H.↗
NASA NTRS1986

Theoretical studies of the low-lying states of ScO, ScS, VO, and VS

Bonding in the low-lying states of ScO, ScS, VO, and VS is theoretically studied. Excellent agreement is obtained with experimental spectroscopic constants for the low-lying states of ScO and VO. The results for VS and ScS show that the bonding in the oxides and sulfides is similar, but that the smaller electronegativity in S leads to a smaller ionic component in the bonding. The computed D0 of the sulfides are about 86 percent of the corresponding oxides, and the low-lying excited states are lower in the sulfides than in the corresponding oxides. The CPF method is shown to be an accurate and cost-effective method for obtaining reliable spectroscopic constants for these systems.

Bauschlicher, Charles W., Jr.↗
NASA NTRS2003

Evaluation of Human vs. Teleoperated Robotic Performance in Field Geology Tasks at a Mars Analog Site

Exploration mission designers and planners have costing models used to assess the affordability of given missions - but very little data exists on the relative science return produced by different ways of exploring a given region. Doing cost-benefit analyses for future missions requires a way to compare the relative field science productivity of spacesuited humans vs. virtual presence/teleoperation from a nearby habitat or orbital station, vs. traditional terrestrial-controlled rover operations. The goal of this study was to define science-return metrics for comparing human and robotic fieldwork, and then obtain quantifiable science-return performance comparisons between teleoperated rovers and spacesuited humans. Test runs with a simulated 2015-class rover and with spacesuited geologists were conducted at Haughton Crater in the Canadian Arctic in July 2002. Early results imply that humans will be 1-2 orders of magnitude more productive per unit time in exploration than future terrestrially-controlled robots.

Glass, B.↗
NASA NTRS1999

Relative reactivity of ribosyl 2'-OH vs. 3'-OH in concentrated aqueous solutions of phosphoimidazolide activated nucleotides

Phosphoimidazolide activated ribomononucleotides (*pN, see structure) are useful substrates for the non-enzymatic synthesis of oligonucleotides. In the presence of metal ions, aqueous solutions of *pN yield primarily the two internucleotide-linked (pN2' pN and pN3' pN) and the pyrophosphate-linked (N5' ppN) dimers. Small amounts of cyclic dimers and higher oligomers are also produced. In this study the relative reactivity of 2'-OH vs. 3'-OH was determined from the ratio of the yields of pN2' pN vs. pN3' pN. Experiments were performed at 23 degrees C in the range 7.2 < or = pH < or = 8.4 with substrates that differ in nucleobase (guanosine (G), cytidine (C), uridine (U), and adenosine (A)) and leaving group (imidazole (Im), 2-methylimidazole (2-MeIm) and 2,4-dimethylimidazole (2,4-diMeIm)). Two metal ions (Mg2+ or Mn2+) were employed as catalysts. The conditions used here, i.e. a substrate concentration in the range 0.1 M to 1.0 M and metal ion concentration in the range 0.05 M to 0.2 M, favor base-stacking interactions. The ratio pN2' pN: pN3' pN = 2'-5': 3'-5' was found independent of nucleobase and typically varied between 2 to 3 indicating that the 2'-OH is about 2 to 3 times more reactive than the 3'-OH. *pN with Im, compared to 2-MeIm and 2,4-diMeIm leaving group, produce lower yields of internucleotide linked dimers, and a higher pN2' pN: pN3' pN ratio. Trends in the data, observed with all three leaving groups, suggest an increase in pN2' pN: pN3' pN ratio with decreasing substrate concentration (up to 5.47 with 0.051 M ImpG). The observations are in accord with earlier studies reporting a relative reactivity 2'-5': 3'-5' = 6 to 9 obtained with Im as the leaving group, in dilute nucleotide solutions and under conditions that disfavor stacking. It is speculated that the concentration induced change in the relative reactivity is the result of self-association via base-stacking that enhances selectively the proximity of the 3'-OH of one molecule to the reactive P-N bond of an other molecule. The implication of these conclusions for oligomerization/ligation reactions is discussed.

NASA Discipline Exobiology↗
DOE OSTI2021

Structural and Spectroscopic Comparison of Soft‐Se vs. Hard‐O Donor Bonding in Trivalent Americium/Neodymium Molecules

Covalency is often considered to be an influential factor in driving An 3+ vs. Ln 3+ selectivity invoked by soft donor ligands. This is intensely debated, particularly the extent to which An 3+ /Ln 3+ covalency differences prevail and manifest as the f-block is traversed, and the effects of periodic breaks beyond Pu. Herein, two Am complexes, [Am{N(E=PPh 2 ) 2 } 3 ] (1-Am, E=Se; 2-Am, E=O) are compared to isoradial [Nd{N(E=PPh 2 ) 2 } 3 ] (1-Nd, 2-Nd) complexes. Covalent contributions are assessed and compared to U/La and Pu/Ce analogues. In conclusion, through ab initio calculations grounded in UV-vis-NIR spectroscopy and single-crystal X-ray structures, we observe differences in f orbital involvement between Am–Se and Nd–Se bonds, which are not present in O-donor congeners.

Goodwin, Conrad A. P.↗
DOE OSTI2021

Structural and Spectroscopic Comparison of Soft-Se vs. Hard-O Donor Bonding in Trivalent Americium/Neodymium Molecules

Covalency is often considered to be an influential factor in driving An 3+ vs. Ln 3+ selectivity invoked by soft donor ligands. This is intensely debated, particularly the extent to which An 3+ /Ln 3+ covalency differences prevail and manifest as the f-block is traversed, and the effects of periodic breaks beyond Pu. In this work, two Am complexes, [Am{N(E=PPh 2 ) 2 } 3 ] ( 1-Am , E=Se; 2-Am , E=O) are compared to isoradial [Nd{N(E=PPh 2 ) 2 } 3 ] ( 1-Nd , 2-Nd ) complexes. Covalent contributions are assessed and compared to U/La and Pu/Ce analogues. Through ab initio calculations grounded in UV-vis-NIR spectroscopy and single-crystal X-ray structures, we observe differences in f orbital involvement between Am–Se and Nd–Se bonds, which are not present in O-donor congeners.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Quantifying Equiaxed vs Epitaxial Solidification in Laser Melting of CMSX-4 Single Crystal Superalloy

The competition between epitaxial vs. equiaxed solidification has been investigated in CMSX-4 single crystal superalloy during laser melting as practiced in additive manufacturing. Single-track laser scans were performed on a powder-free surface of directionally solidified CMSX-4 alloy with several combinations of laser power and scanning velocity. Electron backscattered diffraction (EBSD) mapping facilitated identification of new orientations, i.e., “stray grains” that nucleated within the fusion zone along with their area fraction and spatial distribution. Using high-fidelity computational fluid dynamics simulations, both the temperature and fluid velocity fields within the melt pool were estimated. This information was combined with a nucleation model to determine locations where nucleation has the highest probability to occur in melt pools. In conformance with general experience in metals additive manufacturing, the as-solidified microstructure of the laser-melted tracks is dominated by epitaxial grain growth; nevertheless, stray grains were evident in elongated melt pools. It was found that, though a higher laser scanning velocity and lower power are generally helpful in the reduction of stray grains, the combination of a stable keyhole and minimal fluid velocity further mitigates stray grains in laser single tracks.

36 MATERIALS SCIENCE↗