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DOE OSTI2024

Structure and tunable temperature coefficient of magnetization of Mn 4-x Ga x C alloys prepared by induction melting method

The magnetization of most magnetic materials decreases monotonically with increasing temperature. In this work, we found that the temperature coefficient of magnetization of Mn 4-x Ga x C alloys can be tuned from negative values to positive values by controlling the composition x. The antiperovskite type Mn 4-x Ga x C (0.05 ≤ x ≤ 0.75) alloys were prepared by using induction melting method, which is more efficient in large-scale production and obtaining full-density alloys in comparison with the traditional solid-state-reaction method. The values of the temperature coefficient of magnetization of Mn 4-x Ga x C change continuously from negative to positive with decreasing x. The Mn 4-x Ga x C alloys with highly thermal-stable magnetization is expected to present in the composition range of 0.15 < x < 0.25. The saturation magnetization of Mn 4-x Ga x C increases with increasing x, owing to the reduced number of antiferromagnetically coupled Mn atoms at the cubic corner with the face centered Mn atoms. Most Mn 4-x Ga x C alloys with varying x display near-zero remanent magnetization and coercivity at room temperature. The Currie temperature of Mn 4-x Ga x C decreases with increasing x. The x-ray photoelectron spectra of Mn 2p, Ga 2p, and C 1 s reveal distinct splitting due to the diverse chemical states of these atoms at different lattice positions and/or phases. Our work has developed a class of alloys capable of offering a desired temperature coefficient of magnetization across a broad temperature range, thereby offering a method to manipulate the thermodynamics of magnetization.

Magnetic properties↗

DOE OSTI2014

Three distinct biochemical subtypes of C 4 photosynthesis? A modelling analysis

C 4 photosynthesis has higher light-use, nitrogen-use, and water-use efficiencies than C 3 photosynthesis. Historically, most of C 4 plants were classified into three subtypes (NADP-malic enzyme (ME), NAD-ME, or phosphoenolpyruvate carboxykinase (PEPCK) subtypes) according to their major decarboxylation enzyme. However, a wealth of historic and recent data indicates that flexibility exists between different decarboxylation pathways in many C 4 species, and this flexibility might be controlled by developmental and environmental cues. This work used systems modelling to theoretically explore the significance of flexibility in decarboxylation mechanisms and transfer acids utilization. The results indicate that employing mixed C 4 pathways, either the NADP-ME type with the PEPCK type or the NAD-ME type with the PEPCK type, effectively decreases the need to maintain high concentrations and concentration gradients of transport metabolites. Further, maintaining a mixture of C 4 pathways robustly affords high photosynthetic efficiency under a broad range of light regimes. A pure PEPCK-type C 4 photosynthesis is not beneficial because the energy requirements in bundle sheath cells cannot be fulfilled due to them being shaded by mesophyll cells. Therefore, only two C 4 subtypes should be considered as distinct subtypes, the NADP-ME type and NAD-ME types, which both inherently involve a supplementary PEPCK cycle.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2019

Evidence for C ii diffuse line emission at redshift z ∼ 2.6

ABSTRACT C ii is one of the brightest emission lines from star-forming galaxies and is an excellent tracer for star formation. Recent work measured the C ii emission line amplitude for redshifts 2 < z < 3.2 by cross-correlating Planck High Frequency Instrument emission maps with tracers of overdensity from the Baryon Oscillation Spectroscopic Sky Survey, finding ${I}_{{\text C}\,\rm {\small II}}=6.6^{+5.0}_{-4.8}\times {10}^{4}$ Jy sr−1 at $95\,{\text{per cent}}$ confidence level. In this paper, we present a refinement of this earlier work by improving the mask weighting in each of the Planck bands and the precision in the covariance matrix. We report a detection of excess emission in the 545 GHz Planck band separate from the cosmic infrared background (CIB) present in the 353–857 GHz Planck bands. This excess is consistent with redshifted C ii emission, in which case we report $b_{{\text C} \,\rm {\small II}}I_{{\text C} \,\rm {\small II}} =2.0^{+1.2}_{-1.1}\times 10^5$ Jy sr−1 at $95\ {\text {per cent}}$ confidence level, which strongly favours many collisional excitation models of C ii emission. Our detection shows strong evidence for a model with a non-zero C ii parameter, though line intensity mapping observations at high spectral resolution will be needed to confirm this result.

Yang, Shengqi↗

DOE OSTI2020

Pressure dependence of antiferromagnetic and superconducting phases in U 2 Rh 1–x Pt x C 2

In this work, we report temperature (T)- and pressure (P)-dependent resistivity measurements on the isostructural compounds U 2 Rh 1–x Pt x C 2 (x = 0, 0.5, and 0.9) from which we construct a T–P–x phase diagram. Compounds with x = 0 and x = 0.5 are antiferromagnets below 22.1 and 9.4 K, respectively, and their Néel temperature (T N ) decreases under applied pressure. For x = 0, the critical pressure P c required to suppress T N to zero temperature is projected to be about 8.8 GPa, but P c for x = 0.5 is between 1.6 and 2.1 GPa. At atmospheric pressure, increasing Pt concentration in U 2 Rh (1–x) Pt x C 2 tunes magnetic transition temperatures to zero at a critical value of x c ≈ 0.7, and, consequently, we surmise the existence of a quantum-phase boundary in the P–x plane at T = 0 K that extends from (P = 0, x = xc) to (P c ≈ 8.8 GPa, x = 0). For x = 0.9, superconductivity appears at T c = 1.09 K , which decreases at a rate of ≈ –1 K/GPa that is nearly twice that found for U 2 PtC 2 whose T c is 1.47 K. Together, these results indicate that domes of magnetism and superconductivity formed with T–P–x variations are detached and that the two broken symmetries are independent of each other. Fluctuations in average composition produce rare regions that play an important role in determining physical properties of materials with noninteger x.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Carbon complexes in highly C-doped GaN

We investigate the properties of heavily C-doped GaN grown by hydride vapor phase epitaxy using both optical experiments and hybrid density functional theory calculations. Previous work has established that carbon acceptors (C N ) give rise to a yellow luminescence band near 2.2 eV along with a blue luminescence band near 2.9 eV. Photoluminescence measurements show the yellow band shifting as a function of carbon concentration, suggesting a change in the behavior of carbon species as carbon content increases. With hybrid density functional theory we calculate the electrical and optical behavior of carbon centers containing multiple carbon impurities, which may arise in heavily doped material. We compare the behavior of these complexes to the isolated centers, and find that the dicarbon donor-acceptor (C Ga –C N ) complex is a candidate to explain the shift in the yellow luminescence peak. Tricarbon complexes have high formation energies and modest binding energies, and also give rise to optical transitions that are inconsistent with the observed spectra. We also identify the split dicarbon interstitial on the gallium site as a low-energy species with a large binding energy that may act to compensate carbon acceptors. Here, local vibrational modes are calculated for carbon impurity centers, and we compare these results to recent experiments. Dicarbon and tricarbon complexes involving C Ga and C N exhibit modes that are only slightly higher than the isolated species, while carbon interstitials and related complexes give rise to vibrational modes much higher than C Ga and C N .

36 MATERIALS SCIENCE↗

DOE OSTI2023

Superconductivity in the Li-B-C system at 100 GPa

Layer Li-B-C compounds have been shown to have feasible superconductivity. Using the adaptive genetic algorithm, we predict the structures of the Li-B-C system at 100 GPa. Here we identify several low-enthalpy metallic phases with stoichiometries of Li B 2 C, Li B 3 C, Li 2 BC 2 , Li 3 B 2 C 3 , Li 3 BC, and Li 5 BC. Using a fast screening method of electron-phonon interaction, we find that Li B 3 C is a promising candidate for superconductivity. The consecutive calculations using the full Brillouin zone confirm the existence of the strong electron-phonon coupling (EPC) in this system. The anharmonic B-C phonon modes near the zone center provide the major contribution to the EPC. The EPC constant is 1.40, and the estimated critical temperature is 22 K. In this paper, we indicate that superconductivity can also happen without a layered structural motif in the Li-B-C system. We also demonstrate an effective strategy for crystal structure prediction of superconducting materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2019

Parity-violating three-nucleon interactions at low energies and large N C

The parity-violating (PV) nucleon-nucleon (NN) interaction in the three-nucleon system is investigated using pionless effective field theory (EFT(π/)). Here, this work shows that a next-to-leading order (NLO) PV three-body force is necessary, in contradiction with a previous claim. Including three-body P- to D-wave transitions, PV three-nucleon observables are calculated to higher energies than previously considered.Using the large-N C hierarchy of LECs, the sizes of the leading order (LO) in large-N C LECs are estimated using an experimental bound on a parity violating asymmetry in → pd scattering at E lab = 15 MeV and a measurement of → pp scattering at E lab = 13.6 MeV. Comparing the size of the resulting LO(O(N C )) in large-N C LECs to the N 2 LO(O(N – 1 C )) in large-N C LEC g 4 (N –1 C ) shows they are roughly the same size, in contradiction with current large-N C counting.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2014

Litter type control on soil C and N stabilization dynamics in a temperate forest

Abstract While plant litters are the main source of soil organic matter ( SOM ) in forests, the controllers and pathways to stable SOM formation remain unclear. Here, we address how litter type ( 13 C/ 15 N‐labeled needles vs. fine roots) and placement‐depth (O vs. A horizon) affect in situ C and N dynamics in a temperate forest soil after 5 years. Litter type rather than placement‐depth controlled soil C and N retention after 5 years in situ , with belowground fine root inputs greatly enhancing soil C (x1.4) and N (x1.2) retention compared with aboveground needles. While the proportions of added needle and fine root‐derived C and N recovered into stable SOM fractions were similar, they followed different transformation pathways into stable SOM fractions: fine root transfer was slower than for needles, but proportionally more of the remaining needle‐derived C and N was transferred into stable SOM fractions. The stoichiometry of litter‐derived C vs. N within individual SOM fractions revealed the presence at least two pools of different turnover times (per SOM fraction) and emphasized the role of N‐rich compounds for long‐term persistence. Finally, a regression approach suggested that models may underestimate soil C retention from litter with fast decomposition rates.

Hatton, Pierre‐Joseph↗

DOE OSTI2022

Testing unified theories for ozone response in C 4 species

Abstract There is tremendous interspecific variability in O 3 sensitivity among C 3 species, but variation among C 4 species has been less clearly documented. It is also unclear whether stomatal conductance and leaf structure such as leaf mass per area (LMA) determine the variation in sensitivity to O 3 across species. In this study, we investigated leaf morphological, chemical, and photosynthetic responses of 22 genotypes of four C 4 bioenergy species (switchgrass, sorghum, maize, and miscanthus) to elevated O 3 in side‐by‐side field experiments using free‐air O 3 concentration enrichment (FACE). The C 4 species varied largely in leaf morphology, physiology, and nutrient composition. Elevated O 3 did not alter leaf morphology, nutrient content, stomatal conductance, chlorophyll fluorescence, and respiration in most genotypes but reduced net CO 2 assimilation in maize and photosynthetic capacity in sorghum and maize. Species with lower LMA and higher stomatal conductance tended to show greater losses in photosynthetic rate and capacity in elevated O 3 compared with species with higher LMA and lower stomatal conductance. Stomatal conductance was the strongest determinant of leaf photosynthetic rate and capacity. The response of both area‐ and mass‐based leaf photosynthetic rate and capacity to elevated O 3 were not affected by LMA directly but negatively influenced by LMA indirectly through stomatal conductance. These results demonstrate that there is significant variation in O 3 sensitivity among C 4 species with maize and sorghum showing greater sensitivity of photosynthesis to O 3 than switchgrass and miscanthus. Interspecific variation in O 3 sensitivity was determined by direct effects of stomatal conductance and indirect effects of LMA. This is the first study to provide a test of unifying theories explaining variation in O 3 sensitivity in C 4 bioenergy grasses. These findings advance understanding of O 3 tolerance in C 4 grasses and could aid in optimal placement of diverse C 4 bioenergy feedstock across a polluted landscape.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2015

Soft X‐ray Ptychographic Imaging and Morphological Quantification of Calcium Silicate Hydrates (C–S–H)

Morphological details of calcium silicate hydrate (C–S–H) stemming from the hydration process of Portland cement ( PC ) phases are crucial for understanding the PC ‐based systems but are still only partially known. Here we introduce the first soft X‐ray ptychographic imaging of tricalcium silicate (C 3 S) hydration products. The results are compared using both scanning transmission X‐ray and electron transmission microscopy data. The evidence shows that ptychography is a powerful method to visualize the details of outer and inner product C–S–H of fully hydrated C 3 S, which have fibrillar and an interglobular structure with average void sizes of 20 nm, respectively. The high‐resolution ptychrography image enables us to perform morphological quantification of C–S–H, and, for the first time, to possibly distinguish the contributions of inner and outer product C–S–H to the small angle scattering of cement paste. The results indicate that the outer product C–S–H is mainly responsible for the q −3 regime, whereas the inner product C–S–H transitions to a q −2 regime. Various hypotheses are discussed to explain these regimes.

Bae, Sungchul↗

DOE OSTI2015

Two-Dimensional Nb-Based M 4 C 3 Solid Solutions (MXenes)

Two new two-dimensional Nb 4 C 3 -based solid solutions (MXenes), (Nb 0.8 ,Ti 0.2 ) 4 C 3 T x and (Nb 0.8 ,Zr 0.2 ) 4 C 3 T x (where T is a surface termination) were synthesizedas confirmed by X-ray diffractionfrom their corresponding MAX phase precursors (Nb 0.8 ,Ti 0.2 ) 4 AlC 3 and (Nb 0.8 ,Zr 0.2 ) 4 AlC 3 . In our report we discuss Zr-containing MXene. We also studied intercalation of Li ions into these two compositions, and Nb 4 C 3 T x in order to determine the potential of those materials for energy storage applications. Lithiation and delithiation peaks at 2.26 and 2.35 V, respectively, appeared in the case of Nb 4 C 3 T x , but were not present in Nb 2 CT x . After 20 cycles at a rate of C/4, the specific capacities of (Nb 0.8 ,Ti 0.2 ) 4 C 3 T x and (Nb 0.8 ,Ti 0.2 ) 4 C 3 T x were 158 and 132 mAh/g, respectively, both slightly lower than the capacity of Nb 4 C 3 T x .

36 MATERIALS SCIENCE↗

DOE OSTI2025

Evolutionary and functional relationships between plant and microbial C 1 metabolism in terrestrial ecosystems

One-carbon (C 1 ) metabolism, centered on the universal methyl donor S-adenosyl methionine (SAM), plays critical roles in biosynthesis, redox regulation, and stress responses across plants and microbes. A recently proposed photosynthetic C 1 pathway links SAM methyl groups directly to RuBisCO-mediated CO 2 assimilation and integrates with nitrogen and sulfur metabolism. Light-dependent SAM synthesis may regulate the methylation of biopolymers and specialized metabolites and help mitigate photorespiratory stress under elevated temperature and drought. Phylogenetic analysis of two core enzymes suggests evolutionary continuity from methylotrophic microbes to land plants, supporting microbial origins via endosymbiotic gene transfer. Beyond intracellular roles, C 1 metabolism drives biosphere–atmosphere exchange via gases such as methane, methanol, formic acid, and formaldehyde, and numerous specialized volatiles synthesized through SAM methylation. S-methylmethionine, a mobile C 1 metabolite, may mediate phloem transport of reduced sulfur, nitrogen, and methyl groups, linking above- and belowground C 1 cycling in plants. Advances in real-time gas sensing now allow the high-frequency quantification of C 1 fluxes from leaves, stems, and soils, highlighting C 1 metabolism as a critical and underrecognized component of terrestrial carbon and nutrient cycling. Given its microbial ancestry and the production of diverse volatile biosignatures, C 1 metabolism may also offer unique insights into life's origins and biosignature detection on exoplanets.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

ALLOY SELECTION AND C-276 CODE DESIGN VALUE EXTENSION FOR ADVANCED MOLTEN SALT TECHNOLOGY TEST FACILITIES EXPERIMENTATION

Molten halide salts are being considered as working fluids for nuclear and concentrated solar power applications. High temperature molten fluoride and chloride salts are known to preferentially attack and deplete Cr in alloys, which leads to the use of high-Ni lower-Cr alloys in test facilities for advanced Molten Salt Technology. Alloys 600 and C-276 are two commercially available Ni alloys that have moderate Cr contents and are qualified to the maximum temperature of 649°C and 677°C (1,200°F and 1,251°F), respectively, in the Boiler and Pressure Vessel Code. Both alloys have good corrosion resistance to acids, are resistant to stress-corrosion cracking, and have long track records of use in the chemical industry. Comparatively, Alloy C-276 has a similar Cr content but much higher allowable stresses for temperatures greater than 600°C (1,112°F). Therefore, it has been considered as a structural material for test facilities that require operations at 700°C (1,292°F) or greater to develop high-temperature Molten Salt Technology. To meet the requirements, the current code design values were extended based on some experimental data. Analysis showed that above current Codified maximum temperature, strength of the alloy is mainly controlled by creep rupture life under the average stress, although the Sc creep rate criterion is close to the Favg.Savg rupture criterion. This paper presents the intended test facilities and the design requirements, alloy selection considerations, literature review, data analysis, and proposed allowable stress extension based on some creep test data for C-276 at temperatures greater than 677°C (1,251°F). Further research activities are also briefly mentioned.

Ren, Weiju↗

DOE OSTI2020

Microstructural Study of Hydration of C 3 S in the Presence of Calcium Nitrate Using Scanning Transmission X-Ray Microscopy (STXM)

Calcium nitrate (CN) is used widely as an effectively inorganic setting accelerator and antifreeze admixture in concrete structures. In this paper, the multiscale investigation of CN on the hydration of C 3 S was studied by scanning transmission X-ray microscopy (STXM) combined with near-edge X-ray absorption fine structure (NEXAFS), 29 Si MAS NMR, calorimetry, scanning electron microscope, and N 2 absorption. It was concluded that the calcium silicate hydrate (C-S-H) surrounds the unhydrated C 3 S at 1-day hydrated C 3 S in the presence of calcium nitrate, while portlandite is partly in transformation and is formed partly. Based on Ca L 3 , 2 -edge NEXAFS spectra for 1-day hydrated C 3 S particle, calcium nitrate does not change the structure of the asymmetrically 7-fold coordination of calcium in the C-S-H. Calcium nitrate can accelerate the hydration of C 3 S to some extent and polymerization of the silicate chains within C-S-H considerably at early age, resulting in the increasing specific surface area.

Li, Qinfei↗

DOE OSTI2025

Simulating High-Frequency Seismograms in Realistic Earth Models to Better Understand Source Discrimination Based on Differential Magnitudes ( M L− M c)

Discriminating low-yield underground nuclear explosions from small earthquakes is a key task in monitoring nuclear test ban treaties. P/S amplitude ratios have been an effective discriminant for moderate-sized events recorded at regional distances, but it is unclear if they are as effective in discriminating small seismic events recorded at local distances (<150 km). The difference between local magnitude (M L ) and coda duration magnitude (M c ) has been proposed as a new discriminant that may complement P/S amplitude ratios at local distances. Here, in this work, we calculate high-frequency (up to ∼4 Hz) synthetic seismograms at epicentral distances of 0–30 km in realistic models of the Salt Lake basin (Utah, United States) to better understand how variations in source type and depth affect M L −M c values. The Earth models incorporate simplified 1D and deterministic 3D structures, small-wavelength stochastic velocity perturbations, and surface topography. Coda waves are enhanced for the more complicated models compared to the base 1D model, but still underpredict observed durations by about a factor of two, which results in overprediction of amplitude to duration ratios (i.e., M L −M c values) for a near-surface explosion and a 7 km deep earthquake. For both source types, the predicted M L and M c values decrease as source depth increases, and M L −M c shows only minor variation with depth; however, M L −M c is on average ∼0.5 units smaller for explosions than earthquakes. This finding may imply that M L −M c has sensitivity to source type, in addition to being a depth discriminant, but more modeling is needed given the limitations of the current study. Future modeling should incorporate higher-frequency (≳5 Hz) simulations over a larger distance range (0–150 km), where M L and M c are commonly measured, while honoring low shear velocities (<300 m/s) near the surface and sampling a wider range of earthquake and explosion source mechanisms.

Hutchings, Sean J. [Univ. of Utah, Salt Lake City,↗

DOE OSTI2016

Plate impact experiments on DC745U cooled to ~ -60 °C

Using gas-gun driven plate impact experiments, we have measured the U S - u p Hugoniot of the silicone elastomer DC745U cooled to -60 °C. In summary, the initial density changes from p 0 (23°C) = 1.312 ± 0.010 g/cm 3 to p 0 (-60°C) = 1.447 ± 0.011 g/cm 3 . The linear U S - u p Hugoniot changes from U S = 1.62 + 1.74u p km/s at +23°C, to U S = 2.03 ± 0.06 + (2.03 ± 0.06) u p km/s at -60°C. DC745U, therefore is much stiffer at -60°C than at +23°C, probably due to the crystallization that occurs at ~ -50°C. Caveats/deficiencies: 1) This report does not provide an adequate pedigree of the DC745U used. 2) References to unpublished room temperature shock compression data on the elastomer are inadequate. 3) The report has not been fact checked by a DC745 subject matter expert.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Large $N_c$ Thermodynamics with Dynamical Fermions

We present a progress report on our investigation of the thermodynamics of QCD with $N_f=2$ flavors of dynamical Wilson fermions in the limit of a large number of colors $N_c$. To date, studies of the thermodynamics of QCD at large $N_c$ have been limited to the quenched approximation, i.e., to the behavior of pure $\mathrm{SU}(N_c)$ gauge theory at large $N_c$. This is the first study of thermodynamics at large $N_c$ using dynamical fermions, and thus the first study able to test whether the quenched approximation is a valid way to investigate large $N_c$ thermodynamics. After reviewing 't Hooft's large $N_c$ limit, we discuss the automation we use to make this study feasible, and finally compare our preliminary physics results for $\mathrm{SU}(3-5)$ with large $N_c$ expectations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2018

Investigation of Three-Dimensional Microstructure of Tricalcium Silicate (C 3 S) by Electron Microscopy

A serial block-face scanning electron microscopy (SBFSEM) system, composed of a scanning electron microscope (SEM) and an ultra-microtome installed within the SEM vacuum chamber, has been used to characterize the three-dimensional (3D) microstructure of tricalcium silicate (C 3 S) grains embedded in epoxy resin. A selection of C 3 S grains were segmented and rendered with 3D-image processing software, which allowed the C 3 S grains to be clearly visualized and enabled statistically quantitative analysis. The results show that about 5% of the C 3 S grains have volumes larger than 1 μm 3 and the average volume of the grains is 25 μm 3 . Pores can also be clearly seen in the biggest C 3 S grain, the volume of which is 3.6 × 10 4 μm 3 , and the mean volume and total volume of all the pores within this grain are 4.8 μm 3 and 3.0 × 10 3 μm 3 , respectively. This work provides a new approach for the characterization of the 3D spatial structure of raw C 3 S materials, and the resulting 3D structure of the raw C 3 S is important for further systematic research on the relationships between the spatial microstructure and the hydration kinetics of C 3 S and other cement minerals.

36 MATERIALS SCIENCE↗