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DOE OSTI2020

Materials Data on Mn2Hg(CO)10 by Materials Project

Mn2Hg(CO)10 is alpha Niobium phosphide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Mn2Hg(CO)10 clusters. Mn2+ is bonded to one Hg2+ and five C+1.40+ atoms to form distorted corner-sharing MnHgC5 square pyramids. The Mn–Hg bond length is 2.71 Å. There is one shorter (1.82 Å) and four longer (1.85 Å) Mn–C bond length. Hg2+ is bonded in a linear geometry to two equivalent Mn2+ atoms. There are five inequivalent C+1.40+ sites. In the first C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na4Li5(WO3)10 by Materials Project

Na4Li5(WO3)10 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.56–2.88 Å. In the second Na1+ site, Na1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–3.12 Å. In the third Na1+ site, Na1+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–3.02 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.58–2.76 Å. There are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.18–2.73 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.81 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.64 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.68 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.76 Å. There are ten inequivalent W+5.10+ sites. In the first W+5.10+ site, W+5.10+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 6–22°. There are a spread of W–O bond distances ranging from 1.90–2.04 Å. In the second W+5.10+ site, W+5.10+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of W–O bond distances ranging from 1.88–2.08 Å. In the third W+5.10+ site, W+5.10+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 6–25°. There are a spread of W–O bond distances ranging from 1.92–2.09 Å. In the fourth W+5.10+ site, W+5.10+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–20°. There are a spread of W–O bond distances ranging from 1.91–2.05 Å. In the fifth W+5.10+ site, W+5.10+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 6–22°. There are a spread of W–O bond distances ranging from 1.90–2.05 Å. In the sixth W+5.10+ site, W+5.10+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of W–O bond distances ranging from 1.92–2.07 Å. In the seventh W+5.10+ site, W+5.10+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 12–22°. There are a spread of W–O bond distances ranging from 1.92–2.06 Å. In the eighth W+5.10+ site, W+5.10+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 8–24°. There are a spread of W–O bond distances ranging from 1.90–2.06 Å. In the ninth W+5.10+ site, W+5.10+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 6–25°. There are a spread of W–O bond distances ranging from 1.88–2.07 Å. In the tenth W+5.10+ site, W+5.10+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 6–21°. There are a spread of W–O bond distances ranging from 1.90–2.06 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, and two W+5.10+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two W+5.10+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two W+5.10+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Li1+, and two W+5.10+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two W+5.10+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two W+5.10+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two W+5.10+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, two Li1+, and two W+5.10+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, and two W+5.10+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, two Li1+, and two W+5.10+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and two W+5.10+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, and two W+5.10+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and two W+5.10+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Li1+, and two W+5.10+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two W+5.10+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Li1+, and two W+5.10+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Li1+, and two W+5.10+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and two W+5.10+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to two W+5.10+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two W+5.10+ atoms. In the twenty-first O2- site, O2- is bonded in a linear geometry to two W+5.10+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two W+5.10+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and two W+5.10+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and two W+5.10+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and two W+5.10+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted square pyramidal geometry to three Na1+ and two W+5.10+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two W+5.10+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, two Li1+, and two W+5.10+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Li1+, and two W+5.10+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Li1+, and two W+5.10+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on BOs3(CO)10 by Materials Project

Os3B(CO)10 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Os3B(CO)10 clusters. there are three inequivalent Os+1.67- sites. In the first Os+1.67- site, Os+1.67- is bonded in a distorted rectangular see-saw-like geometry to one B3+ and three C+2.20+ atoms. The Os–B bond length is 2.19 Å. There is two shorter (1.88 Å) and one longer (1.94 Å) Os–C bond length. In the second Os+1.67- site, Os+1.67- is bonded in a distorted rectangular see-saw-like geometry to one B3+ and three C+2.20+ atoms. The Os–B bond length is 2.20 Å. There is two shorter (1.88 Å) and one longer (1.94 Å) Os–C bond length. In the third Os+1.67- site, Os+1.67- is bonded in a distorted rectangular see-saw-like geometry to one B3+ and three C+2.20+ atoms. The Os–B bond length is 2.18 Å. There is two shorter (1.88 Å) and one longer (1.94 Å) Os–C bond length. B3+ is bonded in a distorted rectangular see-saw-like geometry to three Os+1.67- and one C+2.20+ atom. The B–C bond length is 1.46 Å. There are ten inequivalent C+2.20+ sites. In the first C+2.20+ site, C+2.20+ is bonded in a distorted single-bond geometry to one B3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.20+ site, C+2.20+ is bonded in a distorted linear geometry to one Os+1.67- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.20+ site, C+2.20+ is bonded in a distorted linear geometry to one Os+1.67- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.20+ site, C+2.20+ is bonded in a linear geometry to one Os+1.67- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.20+ site, C+2.20+ is bonded in a distorted linear geometry to one Os+1.67- and one O2- atom. The C–O bond length is 1.17 Å. In the sixth C+2.20+ site, C+2.20+ is bonded in a linear geometry to one Os+1.67- and one O2- atom. The C–O bond length is 1.17 Å. In the seventh C+2.20+ site, C+2.20+ is bonded in a linear geometry to one Os+1.67- and one O2- atom. The C–O bond length is 1.17 Å. In the eighth C+2.20+ site, C+2.20+ is bonded in a linear geometry to one Os+1.67- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+2.20+ site, C+2.20+ is bonded in a distorted linear geometry to one Os+1.67- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+2.20+ site, C+2.20+ is bonded in a linear geometry to one Os+1.67- and one O2- atom. The C–O bond length is 1.17 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.20+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.20+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.20+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.20+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.20+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.20+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.20+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.20+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.20+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.20+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2022

SRNL Sludge Batch 10 Qualification SRAT and SME Off-Gas Results

Savannah River National Laboratory (SRNL) completed a small-scale demonstration of the Defense Waste Processing Facility (DWPF) Chemical Process Cell (CPC) utilizing the nitric-glycolic acid (NGA) flowsheet to support Sludge Batch 10 (SB10) qualification. The demonstration utilized a Tank 51 slurry sample washed by SRNL (with added H-canyon material). The purpose of this document is to report the observed off-gas results from the demonstration. With the NGA flowsheet, DWPF has a CPC hydrogen generation limit of 2.4×10 -2 lb/h. The peak observed rate was nearly 90 times less than that limit during SRNL testing.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2023

Chemical Characterization Results for Tank 40 Sludge Batch 10 Waste Acceptance Product Specifications (WAPS) Sample

A 3-L sample (HTF-40-23-24) obtained from Tank 40 following transfer of Tank 51 to achieve the final Sludge Batch 10 processing composition was received by Savannah River National Laboratory (SRNL). SRNL was tasked with characterization of the sample in accordance with requirements for reporting the Waste Acceptance Product Specifications. A representative subsample, approximately 500 mL, was prepared by continuously agitating the 3-L sample via a mixing blade inserted into the bottle. This subsample was then used for the chemical and physical characterization reported here. This characterization includes the following: (1) Supernate and slurry density; (2) Weight percent solids; (3) Mercury Analysis (supernate and slurry); (4) Anions; (5) Total Organic/Inorganic Carbon; (6) Free Hydroxide; (7) Other Base; (8) Elementals; (9) Volatile Organic Analysis and Semi-volatile Organic Analysis; and (10) Fissile Radionuclides and Uranium Enrichment. The results of this physical and chemical characterization of the sample are documented in this report.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

10 Boron-film-based gas detectors at ESS

The development of detectors for the European Spallation Source is an important parallel element to the effort put into the design and construction of the neutron source and instruments. The 10Boron-film-based detector developments that started over a decade ago as basic detector concepts have now reached technical maturity after intense prototyping work and numerous testing campaigns. Several of the ESS beamlines that will soon enter the commissioning phase started welcoming the detector systems built with the 10 B-film converter technology. The real-size demonstrators evolved in the last 2–3 years into a diverse suite of gas proportional counters for use in diffraction, reflectometry and small-angle scattering studies in spite of the operational complexity posed by the requirements for large-area coverage, low material budget and robustness for operation in the high-flux and high-radiation environment of ESS. The detectors are now being shipped to ESS or undergoing the last performance and calibration tests before being handed over to the instrument teams for installation in the host beamlines. A common feature of these detector systems is the very large number of readout channels that they are instrumented with in order to fulfill the demanding requirements for sensitivity, spatial resolution and count-rate capability. Across all of the detector types that will operate at ESS, the integration, testing and commissioning of the read-out technologies and software tools for data reduction, calibration and analysis are the focus of the detector and integration teams. These will yield a wealth of knowledge about their operation as well as initial results on the in-situ performance, a very important asset to ensure rapid commissioning of the detectors when neutrons from the ESS source become available. In this paper we will give an overview of the 10 B-film-based detector technologies included in the ESS detector suite that are currently facing the transition from the production phase to installation and integration with the other beamline components, which comes with its own specific challenges of both organizational and technical nature.

47 OTHER INSTRUMENTATION↗

DOE OSTI2023

Combustion of 10–100 μm aluminum droplets in detonation products gases

Here we describe a two-phase model of combustion effects in aluminized high explosive (HE) charges. It is based on: (i) a Gas Dynamic Model of the expansion of the detonation product gases and their turbulent combustion with air; and (ii) a Heterogeneous Continuum Model of aluminum (Al) droplets and their combustion with the detonation product gases. Initial conditions are based on an analytical similarity solution for a cylindrical Chapman-Jouguet (CJ) detonation propagating at the CJ detonation velocity. The CJ jump conditions are computed at the thermodynamic equilibrium state by the Cheetah code, assuming the Al droplets are inert. We assume that the Al is 10 % of the charge mass and occurs as droplets at the CJ state. Different initial droplet diameters, ranging from 10 to 100 microns, are studied. A hydrodynamic combustion model based on large Damköhler numbers is employed in this study, -3σ(1 + 0.276 $\sqrt{Re}$)/($Kd^2_w$). It has a square-root dependence on the Reynolds number (Re) and inversed-squared dependence on the droplet diameter (d w ). The burnout time (t B ) of the Al droplets has a three-halves dependence on the droplet diameter, t B ~ ($d^0_w$) 3/2 . After burnout, the detonation products act as detonation products of the HE charge with active Al. They turbulently mix with air and form a combustion layer on the outer edge of the fireball. Details of the two-phase model, initial conditions and evolution of the flow field will be described.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Composite resonances at a 10 TeV muon collider

We investigate the reach for resonances of the composite Higgs models at a 10 TeV μ + μ – collider with up to 10 ab –1 luminosity. The strong dynamics sector is modeled by the minimal coset SO(5)/SO(4), where vector resonances are in (3, 1) of SO(4) and fermions are in (2, 2). Various production and decay channels are studied. For the spin-1 resonances, the projections are made based on the radiative return and vector boson fusion production channels. The muon collider can cover most of the kinematically allowed mass range and can measure the coupling gρ to percent level. For the fermionic resonances (i.e. the top partners), pair production easily covers the resonance mass below 5 TeV, while single production extends the reach to 6 TeV for a small ξ = 0.015.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

10-th order of accuracy for numerical solution of 3-D elasticity equations for heterogeneous materials on unfitted Cartesian meshes

We have developed the Optimal Local Truncation Error Method (OLTEM) with 10-th order of accuracy on unfitted Cartesian meshes for a system of 3-D elasticity equations with smooth irregular interfaces. 5 x 5 x 5 = 125-point stencils (similar to those for quadratic finite elements) for elastic heterogeneous materials are used for OLTEM. There are no unknowns at the interface points between different materials; the structure of the global discrete equations is the same for homogeneous and heterogeneous materials. The calculation of unknown stencil coefficients is based on the minimization of the local truncation error of the stencil equations and yields the optimal 10-th order of accuracy for OLTEM on unfitted Cartesian meshes, i.e., the increase by 7 orders in accuracy compared to quadratic finite elements on conformal meshes. A new post-processing procedure provides the 9-th order of accuracy for stresses in the 3-D case. Similar to basic computations it uses OLTEM with the 125-point stencils, the interface conditions and the elasticity equations. It was shown that the use of the elasticity equations for post-processing improves the accuracy of 0.1% stresses by 6 orders compared to post-processing without the use of PDEs. At an accuracy of for stresses, OLTEM with the new post-processing procedure reduces the number of degrees of freedom by 360 - 8000 times compared to quadratic finite elements with similar stencils. OLTEM with the 125-point stencils yields even more accurate results than high-order finite elements with much wider stencils. OLTEM provides accurate numerical results for compressible and nearly incompressible materials.

elasticity equations↗

DOE OSTI2025

Real-time gross actinide monitoring in extreme (10 6 :1) beta-gamma background fluid streams using mini-ATMFDs

Real-time, trace alpha activity monitoring in extreme mixed radiation fields is a well-known challenge in fission product-rich streams containing mixtures of beta-gamma-alpha radiation-emitting isotopes, arising due to the extreme 10 6 :1 ratio of background beta-gamma vs. alpha radiation activity levels. This paper presents results from a novel approach to addressing this challenge, based on Tensioned Metastable Fluid Detector (TMFD) sensing technology. An acoustically driven technique was developed and tested at Purdue University (using dissolved Rn-Po and U-chain alpha emitters), and validated (with dissolved Pu) at Savannah River National Laboratory for real-time monitoring of alpha activity in the 100–10,000 dpm/mL range.

Environmental Monitoring↗

DOE OSTI2022

Oxidation Lifetime Modeling of 625 and 120 Foils After Long-term Exposure in Flowing Air + 10% ${\hbox {H}_2\hbox {O}}$ at 700 and 800 $^\circ$C

A model describing oxidation kinetics considering simultaneous oxidation and volatilization of external oxide scales was integrated with a CALPHAD-based coupled thermodynamic and kinetic approach to predict the oxidation-induced lifetime of foils of alloys 625 and 120. Long-term exposures in flowing air +10% H 2 O at 700 and 800 °C under two flow velocities were used to validate the modeling results. The time to a critical Cr concentration of 10 wt% at the oxide/alloy interface, t 10 , was shown to correlate with the breakdown of the Cr 2 O 3 scale for the studied experimental conditions. Finally, the modeling approach was extended to consider time-dependent oxidation and volatilization rate constants to develop a more appropriate lifetime criterion for microturbine recuperator foils.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Plastic deformation of single crystals of the equiatomic Cr-Mn-Fe-Co-Ni high-entropy alloy in tension and compression from 10 K to 1273 K

In this report the plastic deformation behavior of single crystals of the quinary, equiatomic Cr-Mn-Fe-Co-Ni high-entropy alloy (HEA) with the face-centered cubic structure has been investigated in tension and compression as a function of crystal orientation and temperature from 10 K to 1373 K. The critical resolved shear stress (CRSS) for {111}<110> slip at room temperature is 42-45 MPa. It does not depend much on crystal orientation (i.e., the Schmid law holds true) and the sense (tension vs. compression) of the applied load. The CRSS for {111}<110> slip increases with the decrease in temperature, without showing any significant inertia effects at cryogenic temperatures below 77 K. Extrapolation from the measured yield stresses down to 10 K yields a CRSS value at 0 K of 168 MPa. At cryogenic temperatures, the measured strain-rate sensitivity of flow stress is consistent with a very small activation volume. The concept of stress equivalence holds true both for the temperature dependence of CRSS and the stress dependence of activation volume, indicating that solid-solution hardening is the major strengthening mechanism. Deformation twinning occurs at 77 K but not at room temperature, resulting in higher tensile elongation to failure at 77 K than at room temperature. Deformation twinning at 77 K occurs at a shear stress of 378 MPa on conjugate ($\bar1\bar11$) planes in the form of Lüders deformation after large plastic strain (about 85%) achieved by the stage I (easy glide) and stage II (linear work-hardening) deformation.

36 MATERIALS SCIENCE↗

DOE OSTI2020

The effects of stress, temperature and facet structure on growth of { 10 1 ¯ 2 } twins in Mg: a molecular dynamics and phase field study

The present study focuses on the roles of structure, stress and temperature on the mobility of facets bounding twin domains and on the overall impact on the growth kinetics of { 10 1 ¯ 2 } twins in Mg. We first use molecular dynamics simulations (MD) to study the relationship between interface structures, stress, temperature and mobility. As facets can exhibit distinct atomic scale structures, we also quantify the effect of stress relaxation mediated by misfit dislocations on the mobility of the basal-prismatic interface. The information gathered for ten different facets is used to calibrate an anisotropic phase field model predicting the effects of temperature and stress on the kinetics and shape of a growing { 10 1 ¯ 2 } 3D twin, by comparison with MD data. The comparative analysis suggests that, as compared to simulations of individual facets, the effective mobility of facets can be significantly different during growth of a 3D twin. This can be attributed to the complex three-dimensional internal stress state of the twin and to coupling in facet motion triggered by facet junctions. As such, by directly fitting both the twin growth kinetics and morphology as predicted by MD for different stresses and temperatures, we can identify a limited set of rate-limiting facets that control twin growth and morphology, and measure their effective mobility.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Enhanced oxidation resistance of (Mo 95 W 5 ) 85 Ta 10 (TiZr) 5 refractory multi-principal element alloy up to 1300°C

Refractory-metal-based alloys are a potential replacement of current nickel-based superalloys due to their excellent mechanical strength at extremely high temperatures. However, severe oxidation in a high-temperature working environment limits their application. To address this challenge, a two-step coating process (including a Mo precoat and a Si-B pack cementation) was applied to an innovative refractory multi-principal element alloy (RMPEA) (Mo 95 W 5 ) 85 Ta 10 (TiZr) 5 . The coating is composed of an aluminoborosilica glass layer on top of a RMPEA-Si-B multilayered structure. Here, the coating effectively protects the RMPEA from oxidation in high-temperature environments, as demonstrated by phase-stable operation at 10–20% higher temperatures over state-of-the-art systems without any forced-cooling system. Following an isothermal exposure at 1300 °C, the weight change of the coated sample follows a paralinear kinetics with a minor weight loss of 4.2 mg/cm 2 after 50 h. Thermal cycling tests between 1300 °C and room temperature in air resulted in the total weight gain of only 2.6 mg/cm 2 after 450 cycles. The coating shows an excellent adherence to the substrate with a boride layer acting as a barrier that maintains the coating integrity. This two-step Mo-Si-B coating method can be adapted to provide environmental resistance to a wide range of RMPEA.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Extrapair offspring of the blue-footed booby show no sign of higher fitness in the first 10 years of life

According to the good genes and genetic compatibility hypotheses, females of socially monogamous species obtain genetic benefits for their offspring by performing extrapair copulations with males of higher quality than their social mates or males with whom they are more genetically compatible. If extrapair offspring do receive genetic benefits in the form of advantageous alleles or more compatible allele combinations, they should outperform their within-pair half-siblings' survival and/or reproductive output. Here, in this study, we followed 52 extrapair and 737 within-pair blue-footed booby, Sula nebouxii, offspring during their first 10 years of life (excluding the embryonic period and the first 10 days after hatching) to assess whether they differed in fledging probability, fledgling body condition, recruitment probability, age at first reproduction, number of breeding events or accumulated breeding success. Extrapair and within-pair offspring did not differ in any of these proxies of fitness. Furthermore, we found that extrapair offspring were equally likely to occur in any hatching position. However, differences in fledgling production over the lifetime could not be ruled out, and because only within-pair production of eggs and fledglings was tallied, the possibility remains that extrapair offspring could produce more extrapair offspring later in life than do within-pair offspring. Furthermore, the possibility of context-dependent genetic benefits occurring only under stressful conditions cannot be discounted because our sample of offspring was obtained in a single exceptionally favourable reproductive season.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Performance of low-cost indoor air quality monitors for PM 2.5 and PM 10 from residential sources

Advances in particle sensor design and manufacturing have enabled the development of low-cost air quality monitors (LCMs). Here, the sensors use light scattering to estimate mass concentration and thus require evaluation for aerosols of varied composition and size distribution. We tested the performance of six LCMs designed for home use and having a retail price under US$300 in October 2018. We assessed their performance by comparing their output to reference PM 2.5 and PM 10 measurements from 21 common residential sources and from infiltrated outdoor PM 2.5 . Reference data were obtained by using gravimetric measurements to adjust time-resolved output from an aerosol spectrometer with both electrical mobility and optical particle sensors. Compared by linear regression to reference measurements, LCMs had negative intercepts and slopes of 1–2 for infiltrated outdoor PM 2.5 . Semi-quantitative responses (~50–200% of actual PM 2.5 ) were obtained for varied aerosols including minerals (ultrasonic humidifier, vacuuming, test dust); combustion products (incense, mosquito coil, extinguished candles); microwave popcorn; and cooking involving frying or grilling. LCMs had low or no response to sources for which all mass was in particles smaller than 0.25 μm, including steady candle flames and cooking without frying or grilling. PM 10 data from LCMs was more variable than PM 2.5 .

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2020

10° off-axis testing of CFRP using DIC: A study on strength, strain and modulus

For the determination of the shear properties such as strength, strain and modulus of unidirectionally reinforced composites, nearly a dozen measurement techniques exist, several of which have found their way into standards. One non-standardized method for sheet materials is the 10° off-axis tensile test of unidirectional coupons. The current work focuses on the experimental investigation of tensile testing of CFRP-UD coupon specimens using the 10° off-axis test and DIC strain mapping to measure the full-field deformation response. A sensitivity analysis on the measured stresses, strains and moduli is performed by varying the aspect ratio of the specimens and the location of strain measurement. Test related uncertainties such as the loading angle and specimen preparation details are investigated and quantified with the help of these full-field DIC measurements.

42 ENGINEERING↗

DOE OSTI2026

Numerical simulation of vortex-induced vibration response of a single IEA 10-MW wind turbine blade

Three-dimensional simulation of vortex-induced vibration (VIV) of a single International Energy Agency (IEA) 10-MW reference wind turbine blade with a length of 97.325 m is performed using the ExaWind stack, an open-source suite of codes. This study aims to illustrate the spanwise VIV response characteristics and cross-validate the results with an existing commercial framework. Five near-body meshes and three time steps are selected for the convergence study. To improve computational efficiency, several VIV triggering methods are also compared to shorten the VIV development period. The ExaWind-based VIV simulation strategy for a single IEA 10-MW blade is determined. First, the modal shape is validated against published results. Then, spanwise VIV responses of four blade configurations under a fixed and varied incoming flow velocity are analyzed. Results show that the VIV response is dominated by the first edgewise (second overall) mode. Little first-mode contributions appear near the second-mode node, producing a pi phase jump, and a higher harmonics response occurs near the blade root. Rotational degrees of freedom are minor compared with translational motion. The response versus reduced velocity is analyzed, showing a two-branch behavior similar to that of VIV for a bluff cylinder. Across all tested cases, the dominant frequency remains locked to the natural frequency of the second mode with no observed desynchronization. A mild deviation is observed for the case of 90-degree pitch and 310-degree azimuth rotation near a reduced velocity of 6, which will be examined with additional cases in future work. These findings indicate that severe VIV responses can arise under specific configurations and flow conditions, thereby increasing the potential for VIV fatigue damage and requiring greater attention during operation.

17 WIND ENERGY↗