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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on C by Materials Project

C crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three C sheets oriented in the (0, 0, 1) direction. there are six inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.41–1.45 Å. In the second C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.36 Å) and two longer (1.52 Å) C–C bond length. In the third C site, C is bonded to four C atoms to form a mixture of corner and edge-sharing CC4 tetrahedra. There is one shorter (1.51 Å) and two longer (1.60 Å) C–C bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.39 Å) and one longer (1.48 Å) C–C bond length. In the fifth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.42 Å. In the sixth C site, C is bonded in a trigonal planar geometry to three C atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Measurements of $$ {K}_S^0 $$-$$ {K}_L^0 $$ asymmetries in the decays $$ {\Lambda}_c^{+}\to p{K}_{L,S}^0 $$, $$ p{K}_{L,S}^0{\pi}^{+}{\pi}^{-} $$ and $$ p{K}_{L,S}^0{\pi}^0 $$

Abstract Usinge + e − annihilation data sets corresponding to an integrated luminosity of 4.5 fb −1 , collected with the BESIII detector at center-of-mass energies between 4.600 and 4.699 GeV, we report the first measurements of the absolute branching fractions$$ \mathcal{B}\left({\Lambda}_c^{+}\to p{K}_L^0\right) $$ B Λ c + → p K L 0 = (1.67±0.06±0.04)%,$$ \mathcal{B}\left({\Lambda}_c^{+}\to p{K}_L^0{\pi}^{+}{\pi}^{-}\right) $$ B Λ c + → p K L 0 π + π − = (1.69±0.10±0.05)%, and$$ \mathcal{B}\left({\Lambda}_c^{+}\to p{K}_L^0{\pi}^0\right) $$ B Λ c + → p K L 0 π 0 = (2.02±0.13±0.05)%, where the first uncertainties are statistical and the second systematic. Combining with the known branching fractions of$$ {\Lambda}_c^{+}\to p{K}_S^0 $$ Λ c + → p K S 0 ,$$ {\Lambda}_c^{+}\to p{K}_S^0{\pi}^{+}{\pi}^{-} $$ Λ c + → p K S 0 π + π − , and$$ {\Lambda}_c^{+}\to p{K}_S^0{\pi}^0 $$ Λ c + → p K S 0 π 0 , we present the first measurements of the$$ {K}_S^0 $$ K S 0 -$$ {K}_L^0 $$ K L 0 asymmetries$$ R\left({\Lambda}_c^{+},{K}_{S,L}^0X\right)=\frac{\mathcal{B}\left({\Lambda}_c^{+}\to {K}_S^0X\right)-\mathcal{B}\left({\Lambda}_c^{+}\to {K}_L^0X\right)}{\mathcal{B}\left({\Lambda}_c^{+}\to {K}_S^0X\right)+\mathcal{B}\left({\Lambda}_c^{+}\to {K}_L^0X\right)} $$ R Λ c + K S , L 0 X = B Λ c + → K S 0 X − B Λ c + → K L 0 X B Λ c + → K S 0 X + B Λ c + → K L 0 X in charmed baryon decays:$$ R\left({\Lambda}_c^{+},p{K}_{S,L}^0\right)=-0.025\pm 0.031 $$ R Λ c + p K S , L 0 = − 0.025 ± 0.031 ,$$ R\left({\Lambda}_c^{+},p{K}_{S,L}^0{\pi}^{+}{\pi}^{-}\right)=-0.027\pm 0.048 $$ R Λ c + p K S , L 0 π + π − = − 0.027 ± 0.048 and$$ R\left({\Lambda}_c^{+},p{K}_{S,L}^0{\pi}^0\right)=-0.015\pm 0.046 $$ R Λ c + p K S , L 0 π 0 = − 0.015 ± 0.046 . No significant asymmetries with statistical significance are observed.

Physics↗
NASA NTRS2021

Validation Assessment for the Soil Moisture Active Passive (SMAP) Level 4 Carbon (L4_C) Data Product Version 5

The post-launch Cal/Val phase of the SMAP mission is guided by two primary objectives for each science product team: 1) to calibrate, verify, and improve the performance of the science algorithms, and 2) validate accuracies of the science data products as specified in the SMAP Level-1 mission science requirements. Algorithm science and product maintenance activities during the SMAP extended mission phase have also involved periodic algorithm calibration and product refinements to maintain or enhance product consistency and performance as well as science utility. This report provides an assessment of the latest (Version 5) SMAP Level 4 Carbon (L4_C) product. The L4_C Version 5 (v5) global record now spans more than six years (March 2015 – present) of SMAP operations and has benefited from five major reprocessing updates to the operational product. These reprocessing events and L4_C product release updates have incorporated various algorithm refinements and calibration adjustments to account for similar refinements to the upstream GEOS land model assimilation system, SMAP brightness temperatures, and MODIS vegetation inputs used for L4_C processing. The SMAP L4_C algorithms utilize a terrestrial carbon flux model informed by daily surface and root zone soil moisture information contributed from the SMAP Level 4 Soil Moisture (L4_SM) product along with optical remote sensing-based (e.g. MODIS-based) land cover and canopy fractional photosynthetic active radiation (fPAR), and other ancillary biophysical data. The carbon flux model estimates global daily net ecosystem CO2 exchange (NEE) and the component carbon fluxes, namely, vegetation gross primary production (GPP) and soil heterotrophic respiration (Rh). Other L4_C product elements include surface (~0-5 cm depth) soil organic carbon (SOC) stocks and associated environmental constraints to these processes, including soil moisture-related controls on GPP and ecosystem respiration (Kimball et al. 2014, Jones et al. 2017). The L4_C product addresses SMAP carbon cycle science objectives by: 1) providing a direct link between terrestrial carbon fluxes and underlying freeze/thaw and soil moisture-related constraints to these processes, 2) documenting primary connections between terrestrial water, energy and carbon cycles, and 3) improving understanding of terrestrial carbon sink activity. The SMAP L4_C algorithms and operational product are mature and at a CEOS Validation Stage 4 level (Jackson et al. 2012) based on extensive validation of the multi-year record against a diverse array of independent benchmarks, well characterized global performance, and systematic refinements gained from five major reprocessing events. There are no Level-1 mission science requirements for the L4_C product; however, self-imposed requirements have been established focusing on NEE as the primary product field for validation, and on demonstrating L4_C accuracy and success in meeting product science requirements (Jackson et al. 2012). The other L4_C product fields also have strong utility for carbon science applications (e.g., Liu et al. 2019, Endsley et al. 2020); however, analysis of these other fields is considered secondary relative to primary validation activities focusing on NEE. The L4_C targeted accuracy requirements are to meet or exceed a mean unbiased root-mean-square error (ubRMSE, or standard deviation of the error) for NEE of 1.6 g C m-2 d-1 and 30 g C m-2 yr-1, emphasizing northern (≥45°N) boreal and arctic ecosystems; this accuracy is similar to that of tower eddy covariance measurement-based observations (Baldocchi 2008). Methods used for the latest v5 L4_C product performance and validation assessment have been established from the SMAP Cal/Val plan and previous studies (Jackson et al. 2012, Jones et al. 2017) and include: 1) consistency evaluations of the product fields against earlier product releases (version 4 or earlier); 2) comparisons of daily carbon flux estimates with independent tower eddy 4covariance measurement-based daily carbon (CO2) flux observations from core tower validation sites (CVS); and 3) consistency checks against other global carbon products, including soil carbon inventory records, global GPP records derived from tower observation upscaling methods, and satellite-based observations of canopy solar induced chlorophyll fluorescence (SIF) as a surrogate for GPP. Metrics used to evaluate relative agreement between L4_C product fields and observational benchmarks include correlation (r-value), RMSE differences, bias and model sensitivity diagnostics. Following these validation criteria, the present report provides a validation assessment of the latest L4_C product release (v5). Detailed descriptions of the L4_C algorithm and additional global product accuracy and performance results are given elsewhere (Jones et al. 2017, Endsley et al. 2020). The v5 L4_C product replaces earlier product versions and continues to show: (i) accuracy and performance levels meeting or exceeding SMAP L4_C science requirements; (ii) improvement over the previous product version (version 4); and (iii) suitability for a diversity of science applications. Example L4_C applications from the recent literature include clarifying environmental trends and controls on the northern terrestrial carbon sink (Liu et al. 2019), diagnosing drought-related impacts on ecosystem productivity (Li et al. 2020), and regional monitoring of cropland conditions for projecting annual yields (Wurster et al. 2020). 2EXPECTED L4_C ALGORITHM AND PRODUCTPERFORMANCE The L4_C algorithm performance, including variance and uncertainty estimates of model outputs, was determined during the mission pre-launch phase through spatially explicit model sensitivity studies using available model inputs similar to those currently being used for operational production and evaluating the resulting model simulations over the observed range of northern (≥45 °N) and global conditions (Kimball et al. 2012, Entekhabi et al. 2014). The L4_C algorithm options were also evaluated during the mission prelaunch phase, including deriving canopy fPAR from lower order NDVI (Normalized Difference Vegetation Index) inputs in lieu of using MODIS (MOD15) fPAR; and including an explicit model representation of boreal fire disturbance recovery impacts. These results indicated that the L4_C accuracy requirements (i.e., NEE ubRMSE ≤ 30 g C m-2 yr-1or ≤ 1.6 g C m-2 d-1) could be met from the baseline algorithms over more than 82% and 89% of global and northern vegetated land areas, respectively (Yi et al. 2013, Kimball et al. 2014). The global L4_C algorithm error budget for NEE derived during the mission prelaunch phase indicated that the estimated NEE ubRMSE uncertainty is proportional to GPP and is therefore larger in higher biomass productivity areas, including forests and croplands (Kimball et al. 2014). Likewise, NEE ubRMSE uncertainty is expected to be lower in less-productive areas, including grasslands and shrublands. Expected model NEE ubRMSE levels were also generally within targeted accuracy levels for characteristically less-productive boreal and Arctic biomes, even though relative model error as a proportion of total productivity (NEE RMSE / GPP) may be large in these areas. The estimated NEE uncertainty was lower than expected in some warmer tropical high biomass productivity areas (e.g. Amazon rainforest) because of reduced low temperature and moisture constraints to the L4_C respiration calculations so that the bulk of model uncertainty is contributed by GPP in these areas. Model NEE uncertainty in the African Congo was estimated to

SMAP↗
DOE OSTI2018

Elastic and Magnetic Properties of Cubic Fe{sub 4}C from First-Principles

First-principles calculations, based on density functional theory (DFT), are used to study the phase stability, elastic, magnetic, and electronic properties of cubic (c)-Fe{sub 4}C. Our results show that c-Fe{sub 4}C has ferromagnetic (FM) ground state as compared with antiferromagnetic (AFM) and nonmagnetic (NM) states. To study the phase stability of c-Fe{sub 4}C, BCC Fe{sub 4}C, FCC Fe{sub 4}C, and BCC Fe{sub 16}C, where C is considered at tetrahedral and octahedral interstitial sites, are also considered. The formation energy of c-Fe{sub 4}C is smaller than BCC Fe{sub 4}C but the shear moduli of c-Fe{sub 4}C is negative in both the FM and AFM states indicating that c-Fe{sub 4}C is dynamically not stable in the magnetic (FM/AFM) state. NM state has positive shear moduli which illustrates that the instability in c-Fe{sub 4}C is due to magnetism and can lead to soft phonon modes. The calculated formation energy also shows that c-Fe{sub 4}C has higher formation energy than the FCC Fe{sub 4}C indicating no possibility of c-Fe{sub 4}C in low carbon steels at low temperature. The magnetic moment of Fe in c-Fe{sub 4}C is also sensitive to lattice deformation and the electronic structure reveals the itinerant nature of electrons responsible for metallic behavior of c-Fe{sub 4}C.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Diuranium(IV) Carbide Cluster U 2 C 2 Stabilized Inside Fullerene Cages

>Novel actinide cluster fullerenes, U 2 C 2 @ I h (7)-C 80 and U 2 C 2 @ D 3 h (5)-C 78 , were synthesized and fully characterized by mass spectrometry, single-crystal X-ray crystallography, UV–vis–NIR, nuclear magnetic resonance spectroscopy (NMR), X-ray absorption spectroscopy (XAS), Raman spectroscopy, IR spectroscopy, as well as density functional and multireference wave function calculations. The encapsulated U 2 C 2 is a novel example of a uranium carbide cluster featuring two U centers bridged by a C≡C unit. The U–C bond distances in these U 2 C 2 clusters are in the range between 2.130 and 2.421 Å. While the U 2 C 2 cluster in U 2 C 2 @C 80 adopts a butterfly-shaped geometry with a U–C 2 –U dihedral angle of 112.7° and a U–U distance of 3.855 Å, the U–U distance in U 2 C 2 @C 78 is 4.164 Å and the resulting U–C 2 –U dihedral angle is increased to 149.1°. The combined experimental and quantum-chemical results suggest that the formal U oxidation state is +4 in the U 2 C 2 cluster, and each U center transfers three electrons to the C 2 n cage and one electron to C 2 . Different from the strong U ＝ C covalent bonding reported for U 2 C 2 @ C 80 , the U–C bonds in U 2 C 2 are less covalent and predominantly ionic. The C–C triple bond is somewhat weaker than in HCCH, and the C–C π bonds undergo donation bonding with the U centers. This work shows that the combination of the unique encapsulation effect of fullerene cages and the variable oxidation states of actinide elements can lead to the stabilization of novel actinide clusters, which are not accessible by conventional synthetic methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Combined Experimental and Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates. I. n-Decane (n-C 10 H 22 )

Exploiting a high temperature chemical reactor, we explored in this paper the pyrolysis of helium-seeded n-decane as a surrogate of the n-alkane fraction of Jet Propellant-8 (JP-8) over a temperature range of 1100–1600 K at a pressure of 600 Torr. The nascent products were identified in situ in a supersonic molecular beam via single photon vacuum ultraviolet (VUV) photoionization coupled with a mass spectroscopic analysis of the ions in a reflectron time-of-flight mass spectrometer (ReTOF). Our studies probe, for the first time, the initial reaction products formed in the decomposition of n-decane—including radicals and thermally labile closed-shell species effectively excluding mass growth processes. The present study identified 18 products: molecular hydrogen (H 2 ), C2 to C7 1-alkenes [ethylene (C 2 H 4 ) to 1-heptene (C 7 H 14 )], C1–C3 radicals [methyl (CH 3 ), vinyl (C 2 H 3 ), ethyl (C 2 H 5 ), propargyl (C 3 H 3 ), allyl (C 3 H 5 )], small C1–C3 hydrocarbons [methane (CH 4 ), acetylene (C 2 H 2 ), allene (C 3 H 4 ), methylacetylene (C 3 H 4 )], along with higher-order reaction products [1,3-butadiene (C 4 H 6 ), 2-butene (C 4 H 8 )]. On the basis of electronic structure calculations, n-decane decomposes initially by C–C bond cleavage (excluding the terminal C–C bonds) producing a mixture of alkyl radicals from ethyl to octyl. These alkyl radicals are unstable under the experimental conditions and rapidly dissociate by C–C bond β-scission to split ethylene (C 2 H 4 ) plus a 1-alkyl radical with the number of carbon atoms reduced by two and 1,4-, 1,5-, 1,6-, or 1,7-H shifts followed by C–C β-scission producing alkenes from propene to 1-octene in combination with smaller 1-alkyl radicals. The higher alkenes become increasingly unstable with rising temperature. When the C–C β-scission continues all the way to the propyl radical (C 3 H 7 ), it dissociates producing methyl (CH 3 ) plus ethylene (C 2 H 4 ). Also, at higher temperatures, hydrogen atoms can abstract hydrogen from C 10 H 22 to yield n-decyl radicals, while methyl (CH 3 ) can also abstract hydrogen or recombine with hydrogen to form methane. Finally, these n-decyl radicals can decompose via C–C-bond β-scission to C3 to C9 alkenes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Effects of W on microstructure of as-cast 28 wt.%Cr–2.6 wt.%C–(0–10)wt.%W irons

Microstructures of as-cast 28 wt.%Cr–2.6 wt.%C irons containing (0–10)wt.%W with the Cr/C ratio about 10 were studied and related to their hardness. The experimental irons were cast into dry sand molds. Microstructural investigation was performed by light microscopy, X-ray diffractometry, scanning electron microscopy, transmission electron microscopy and energy-dispersive X-ray spectrometry. It was found that the irons with 1 to 10 wt.%W addition was hypereutectic containing large primary M{sub 7}C{sub 3}, whereas the reference iron without W addition was hypoeutectic. The matrix in all irons was austenite, partly transformed to martensite during cooling. The volume fractions of primary M{sub 7}C{sub 3} and the total carbides increased, but that of eutectic carbides decreased with increasing the W content of the irons. W addition promoted the formation of W-rich M{sub 7}C{sub 3}, M{sub 6}C and M{sub 23}C{sub 6}. At about 4 wt.%W, two eutectic carbides including M{sub 7}C{sub 3} and M{sub 6}C were observed together with primary M{sub 7}C{sub 3}. At 10 wt.%W, multiple carbides including primary M{sub 7}C{sub 3}, fish-bone M{sub 23}C{sub 6}, and M{sub 6}C were observed. M{sub x}C where x = 3 or less has not been found due possibly to the high M/C ratio in the studied irons. W distribution to all carbides has been determined increasing from ca. 0.3 to 0.8 in mass fraction as the W content in the irons was increased. W addition led to an increase in Vickers macro-hardness of the irons up to 671 kgf/(mm){sup 2} (HV30/15) obtained from the iron with 10 wt.%W. The formation of primary M{sub 7}C{sub 3} and aggregates of M{sub 6}C and M{sub 23}C{sub 6} were the main reasons for hardness increase, indicating potentially improved wear performance of the as-cast irons with W addition. - Highlights: • W addition at 1 up to 10 wt.%W to Fe–28Cr–2.6C produced “hypereutectic” structure. • W addition promoted the formation of W-rich M{sub 7}C{sub 3}, M{sub 6}C and M{sub 23}C{sub 6}. • M{sub 23}C{sub 6} has higher Fe/Cr and W/Cr atm% ratios than those in M{sub 7}C{sub 3}. • Si content and high W content over about 11 atm% are characteristics of M{sub 6}C. • Primary M{sub 7}C{sub 3} and aggregates of M{sub 6}C and M{sub 23}C{sub 6} increased the alloy macro-hardness.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C by Materials Project

C is diamond-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent C sites. In the first C site, C is bonded to four C atoms to form corner-sharing CC4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.57 Å) C–C bond length. In the second C site, C is bonded to four C atoms to form corner-sharing CC4 tetrahedra. All C–C bond lengths are 1.55 Å. In the third C site, C is bonded to four C atoms to form corner-sharing CC4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) C–C bond length. In the fourth C site, C is bonded to four C atoms to form corner-sharing CC4 tetrahedra. In the fifth C site, C is bonded to four C atoms to form corner-sharing CC4 tetrahedra. The C–C bond length is 1.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Combined Experimental and Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates. II: n-Dodecane (n-C 12 H 26 )

In this paper, we investigated temperature-dependent products in the pyrolysis of helium-seeded n-dodecane, which represents a surrogate of the n-alkane fraction of Jet Propellant-8 (JP-8) aviation fuel. The experiments were performed in a high temperature chemical reactor over a temperature range of 1200 K to 1600 K at a pressure of 600 Torr, with in situ identification of the nascent products in a supersonic molecular beam using single photon vacuum ultraviolet (VUV) photoionization coupled with the analysis of the ions in a reflectron time-of-flight mass spectrometer (ReTOF). For the first time, the initial decomposition products of n-dodecane—including radicals and thermally labile closed-shell species—were probed in experiments, which effectively exclude mass growth processes. A total of 15 different products were identified, such as molecular hydrogen (H 2 ), C2 to C7 1-alkenes [ethylene (C 2 H 4 ) to 1-heptene (C 7 H 14 )], C1–C3 radicals [methyl (CH 3 ), ethyl (C 2 H 5 ), allyl (C 3 H 5 )], small C1–C3 hydrocarbons [acetylene (C 2 H 2 ), allene (C 3 H 4 ), methylacetylene (C 3 H 4 )], as well as the reaction products [1,3-butadiene (C 4 H 6 ), 2-butene (C 4 H 8 )] attributed to higher-order processes. Electronic structure calculations carried out at the G3(CCSD,MP2)//B3LYP/6-311G(d,p) level of theory combined with RRKM/master equation of rate constants for relevant reaction steps showed that n-dodecane decomposes initially by a nonterminal C–C bond cleavage and producing a mixture of alkyl radicals from ethyl to decyl with approximately equal branching ratios. The alkyl radicals appear to be unstable under the experimental conditions and to rapidly dissociate either directly by C–C bond β-scission to produce ethylene (C 2 H 4 ) plus a smaller 1-alkyl radical with the number of carbon atoms diminished by two or via 1,5-, 1,6-, or 1,7- 1,4-, 1,9-, or 1,8-H shifts followed by C–C β-scission producing alkenes from propene to 1-nonene together with smaller 1-alkyl radicals. The stability and hence the branching ratios of higher alkenes decrease as temperature increases. The C–C β-scission continues all the way to the propyl radical (C 3 H 7 ), which dissociates to methyl (CH 3 ) plus ethylene (C 2 H 4 ). Finally, in addition, at higher temperatures, another mechanism can contribute, in which hydrogen atoms abstract hydrogen from C 12 H 26 producing various n-dodecyl radicals and these radicals then decompose by C–C bond β-scission to C3 to C11 alkenes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Ring Size Effects on the Structures of Sandwich Compounds with a Stoichiometry of C 12 H 12 M (M = Ti–Ni)

Ring size effects on geometries and electronic structures were investigated for the (C n H n )M(C m H m ) (n = 4, 5, or 6; m = 8, 7, or 6; m + n = 12; M = Ti–Ni) systems using density functional theory. The lowest-energy C 12 H 12 M structures for the early transition metals titanium, vanadium, and chromium are the experimentally known singlet (η 5 -C 5 H 5 )Ti(η 7 -C 7 H 7 ), doublet (η 5 -C 5 H 5 )V(η 7 -C 7 H 7 ), and singlet (η 6 -C 6 H 6 ) 2 Cr, respectively. The likewise experimentally known singlet (η 6 -C 6 H 6 ) 2 Ti, doublet (η 6 -C 6 H 6 ) 2 V, and singlet (η 5 -C 5 H 5 )Cr(η 7 -C 7 H 7 ) are the secondlowest- energy structures with only a small energy difference between the two vanadium structures. For the later transition metals, dibenzenemetal complexes are the lowest-energy C 12 H 12 M species with two fully bonded hexahapto benzene rings in the lowest-energy manganese and iron derivatives and one hexahapto and one dihapto benzene ring in the lowest-energy cobalt and nickel derivatives. The lowest-energy (C 5 H 5 )M(C 7 H 7 ) structures for the later transition metals iron, cobalt, and nickel have partially bonded nonplanar C 7 H 7 rings with one or two uncomplexed C=C bonds. The (C 4 H 4 )M(C 8 H 8 ) (M = Ti–Ni) structures with the metal sandwiched between four- and eight-membered rings were found to be much higher in energy than their (C 5 H 5 )M(C 7 H 7 ) and (C 6 H 6 ) 2 M isomers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on C by Materials Project

C is Theoretical Carbon Structure-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent C sites. In the first C site, C is bonded to four C atoms to form corner-sharing CC4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.57 Å) C–C bond length. In the second C site, C is bonded to four C atoms to form corner-sharing CC4 tetrahedra. There is one shorter (1.56 Å) and one longer (1.63 Å) C–C bond length. In the third C site, C is bonded to four C atoms to form corner-sharing CC4 tetrahedra. There is one shorter (1.50 Å) and two longer (1.53 Å) C–C bond length. In the fourth C site, C is bonded to four C atoms to form corner-sharing CC4 tetrahedra. Both C–C bond lengths are 1.52 Å.

36 MATERIALS SCIENCE↗
NASA NTRS2010

Converting a C-130 Hercules into a Compound Helicopter: A Conceptual Design Study

This study presents the performance and weight changes for a Compound C-130 as compared to the Baseline C-130H Hercules, using NDARC as the primary analysis tool. First, the C-130H was modeled within NDARC, from which performance at various conditions and a parametric weight statement were generated. Then, the C-130H NDARC file was modified to represent the Compound C-130, which was then put through the same performance analysis as the C-130H. A parametric weight statement was also calculated for the Compound C-130, which allowed for comparison to the C-130H. As part of the modeling of the Compound C-130, a Rotor Design Spreadsheet was created that would allow the direct calculation of the weight of the main rotors being added. Using composite materials led to considerable weight savings for both the rotor system and the hub weights. These weight savings are reflected in the NDARC Technology Factors which were determined to be 0.71 and 0.5 for the rotor blades and the hub/hinge system, respectively. Such Technology Factors suggest that using composites for other components could drastically lighten the Operating Empty Weight of the aircraft. The weight statements show the weights for each of the components on each aircraft. It is quite evident that the Compound C-130 has a higher Operating Empty Weight due to the addition of the two main rotors and a drive system to connect each engine group on the wing tips. Upon further analysis, the main weight driver is the drive system. While the main rotor/hub/hinge weight increase is to be expected, the weight increase due to the transmission drive and gear boxes are cause for concern. Unless a method can be found of reducing the weight of the drive system, the weight penalty makes the Compound a C-130 an inefficient aircraft in terms of payload/fuel capacity. Possible solutions are either off-loading some of the power requirements through the drive system or using composite materials in the construction of the drive system. The performance of the Compound C-130 versus the C-130H shows a clear need for more powerful engines than are currently present on the C-130H. This would also adversely affect the Operating Empty Weight since a larger power plant requires more weight. However, one advantage that the Compound C-130 presents is the ability to hover and operate at low speeds in Helicopter Mode. While the C-130H is unable to travel at speeds lower than its stall speed, the Compound C-130 is able to hover using the main rotors. Thus, the Compound C-130 is able to operate independent of runways, let alone the condition of the nearest runway. Ultimately, the Compound C-130 is an effective aircraft in theaters requiring VTOL aircraft due to geographical considerations in terms or performance. Unfortunately, the weight penalty associated with converting the C-130H to a Compound C-130 suggests that further work in the area of the drive systems is required.

Kottapalli, Anjaney P.↗
DOE OSTI2020

Materials Data on C by Materials Project

C is diamond-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent C sites. In the first C site, C is bonded to four C atoms to form corner-sharing CC4 tetrahedra. All C–C bond lengths are 1.55 Å. In the second C site, C is bonded to four C atoms to form corner-sharing CC4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.57 Å) C–C bond length. In the third C site, C is bonded to four C atoms to form corner-sharing CC4 tetrahedra. The C–C bond length is 1.55 Å. In the fourth C site, C is bonded to four C atoms to form corner-sharing CC4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C by Materials Project

C is Theoretical Carbon Structure-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent C sites. In the first C site, C is bonded to four C atoms to form corner-sharing CC4 tetrahedra. There are a spread of C–C bond distances ranging from 1.55–1.57 Å. In the second C site, C is bonded to four C atoms to form corner-sharing CC4 tetrahedra. There are a spread of C–C bond distances ranging from 1.51–1.60 Å. In the third C site, C is bonded to four C atoms to form corner-sharing CC4 tetrahedra. In the fourth C site, C is bonded to four C atoms to form corner-sharing CC4 tetrahedra. Both C–C bond lengths are 1.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Communication: Surface-to-bulk diffusion of isolated versus interacting C atoms in Ni(111) and Cu(111) substrates: A first principle investigation

Using first principle calculations, we study the surface-to-bulk diffusion of C atoms in Ni(111) and Cu(111) substrates, and compare the barrier energies associated with the diffusion of an isolated C atom versus multiple interacting C atoms. We find that the preferential Ni-C bonding over C–C bonding induces a repulsive interaction between C atoms located at diagonal octahedral voids in Ni substrates. This C–C interaction accelerates C atom diffusion in Ni with a reduced barrier energy of ∼1 eV, compared to ∼1.4-1.6 eV for the diffusion of isolated C atoms. The diffusion barrier energy of isolated C atoms in Cu is lower than in Ni. However, bulk diffusion of interacting C atoms in Cu is not possible due to the preferential C–C bonding over C–Cu bonding, which results in C–C dimer pair formation near the surface. The dramatically different C–C interaction effects within the different substrates explain the contrasting growth mechanisms of graphene on Ni(111) and Cu(111) during chemical vapor deposition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Infrared studies of the evolution of the C{sub i}O{sub i}(Si{sub I}) defect in irradiated Si upon isothermal anneals

Carbon-oxygen-self-interstitial complexes were investigated in silicon by means of Fourier transform infrared spectroscopy. Upon irradiation, the C{sub i}O{sub i} defect (C{sub 3}) forms which for high doses attract self-interstitials (Si{sub I}s) leading to the formation of the C{sub i}O{sub i}(Si{sub I}) defect (C{sub 4}) with two well-known related bands at 939.6 and 1024 cm{sup −1}. The bands are detectable in the spectra both in room temperature (RT) and liquid helium (LH) temperature. Upon annealing at 150 °C, these bands were transformed to three bands at 725, 952, and 973 cm{sup −1}, detectable only at LH temperatures. Upon annealing at 220 °C, these bands were transformed to three bands at 951, 969.5, and 977 cm{sup −1}, detectable both at RT and LH temperatures. Annealing at 280 °C resulted in the transformation of these bands to two new bands at 973 and 1024 cm{sup −1}. The latter bands disappear from the spectra upon annealing at 315 °C without the emergence of other bands in the spectra. Considering reaction kinetics and defect metastability, we developed a model to describe the experimental results. Annealing at 150 °C triggers the capturing of Si{sub I}s by the C{sub 4} defect leading to the formation of the C{sub i}O{sub i}(Si{sub I}){sub 2} complex. The latter structure appears to be bistable: measuring at LH, the defect is in configuration C{sub i}O{sub i}(Si{sub I}){sub 2} giving rise to the bands at 725, 952, and 973 cm{sup −1}, whereas on measurements at RT, the defect converts to another configuration C{sub i}O{sub i}(Si{sub I}){sub 2}{sup *} without detectable bands in the spectra. Possible structures of the two C{sub i}O{sub i}(Si{sub I}){sub 2} configurations are considered and discussed. Upon annealing at 220 °C, additional Si{sub I}s are captured by the C{sub i}O{sub i}(Si{sub I}){sub 2} defect leading to the formation of the C{sub i}O{sub i}(Si{sub I}){sub 3} complex, which in turn on annealing at 280 °C converts to the C{sub i}O{sub i}(Si{sub I}){sub 4} complex. The latter defect anneals out at 315 °C, without being accompanied in the spectra by the growth of new bands.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Structural inheritance and difference between Ti 2 AlC, Ti 3 AlC 2 and Ti 5 Al 2 C 3 under pressure from first principles

The structural inheritance and difference between Ti 2 AlC, Ti 3 AlC 2 and Ti 5 Al 2 C 3 under pressure from first principles are studied. The results indicate that the lattice parameter a are almost the same within Ti 2 AlC, Ti 3 AlC 2 and Ti 5 Al 2 C 3 , and the value of c in Ti 5 Al 2 C 3 is the sum of Ti 2 AlC and Ti 3 AlC 2 which is revealed by the covalently bonded chain in the electron density difference: Al–Ti–C–Ti–Al for Ti 2 AlC, Al–Ti 2 –C–Ti 1 –C–Ti 2 –Al for Ti 3 AlC 2 and Al–Ti 3 –C 2 –Ti 3 –Al–Ti 2 –C 1 –Ti 1 –C 1 –Ti 2 –Al for Ti 5 Al 2 C 3 . The calculated axial compressibilities, volumetric shrinkage, elastic constant c 11 , c 33 /c 11 ratio, bulk modulus, shear modulus, and Young’s modulus of Ti 5 Al 2 C 3 are within the range of the end members (Ti 2 AlC and Ti 3 AlC 2 ) in a wide pressure range of 0–100 GPa. Only Ti 2 AlC is isotropic crystal at about 50 GPa within the Ti–Al–C compounds. All of the Ti 3 d density of states curves of the three compounds move from lower energy to higher energy level with pressure increasing. The similarities of respective bond length, bond overlap population (Ti–C, Ti–Al and Ti–Ti), atom Mulliken charges under pressure as well as the electron density difference for the three compounds are discovered. Among the Ti–Al–C ternary compounds, Ti–Ti bond behaves least compressibility, whereas the Ti–Al bond is softer than that of Ti–C bonds, which can also been confirmed by the density of states and electron density difference. Bond overlap populations of Ti–Ti, Ti–C and Ti–Al indicate that the ionicity interaction becomes more and more stronger in the three structures as the pressure increasing. Lastly, Mulliken charges of Ti 1 , Ti 2 , Ti 3 , C and Al are 0.65, 0.42, 0.39, –0.73, –0.04 at 0 GPa, respectively, which are consistent with the Pauling scale.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Design and syntheses of hybrid metal–organic materials based on K{sub 3}[M(C{sub 2}O{sub 4}){sub 3}]·3H{sub 2}O [M(III)=Fe, Al, Cr] metallotectons

By using K{sub 3}[M(C{sub 2}O{sub 4}){sub 3}]·3H{sub 2}O [M(III)=Fe, Al, Cr] (C{sub 2}O{sub 4}{sup 2−}=oxalate) metallotectons as the starting material, we have synthesized eight novel complexes with formulas [{Fe(C_2O_4)_2(H_2O)_2}{sub 2}]·(H–L{sub 1}){sub 2}·H{sub 2}O 1, [Fe(C{sub 2}O{sub 4})Cl{sub 2}]·(H{sub 2}–L{sub 2}){sub 0.5}·(L{sub 2}){sub 0.5}·H{sub 2}O 2, [{Fe(C_2O_4)_1_._5Cl_2}{sub 2}]·(H–L{sub 3}){sub 4}3, [Fe{sub 2}(C{sub 2}O{sub 4})Cl{sub 8}]·(H{sub 2}–L{sub 4}){sub 2}·2H{sub 2}O 4, K[Al(C{sub 2}O{sub 4}){sub 3}]·(H{sub 2}–L{sub 5})·2H{sub 2}O 5, K[Al(C{sub 2}O{sub 4}){sub 3}]·(H–L{sub 6}){sub 2}·2H{sub 2}O 6, K[Cr(C{sub 2}O{sub 4}){sub 3}]·2H{sub 2}O 7, Na[Fe(C{sub 2}O{sub 4}){sub 3}]·(H–L{sub 6}){sub 2}·2H{sub 2}O 8 (with L{sub 1}=4-dimethylaminopyridine, L{sub 2}=2,3,5,6-tetramethylpyrazine, L{sub 3}=2-aminobenzimidazole, L{sub 4}=1,4-bis-(1H-imidazol-1-yl)benzene, L{sub 5}=1,4-bis((2-methylimidazol-1-yl)methyl)benzene, L{sub 6}=2-methylbenzimidazole). Their structures have been determined by single-crystal X-ray diffraction analyses, elemental analyses, IR spectra and thermogravimetric analyses. Compound 3 is a 2D H-bonded supramolecular architecture. Others are 3D supramolecular structures. Compound 1 shows a [Fe(C{sub 2}O{sub 4}){sub 2}(H{sub 2}O){sub 2}]{sup −} unit and 3D antionic H-bonded framework. Compound 2 features a [Fe(C{sub 2}O{sub 4})Cl{sub 2}]{sup -} anion and 1D iron-oxalate-iron chain. Compound 3 features a [Fe{sub 2}(C{sub 2}O{sub 4}){sub 3}Cl{sub 4}]{sup 4−} unit. Compound 4 features distinct [Fe{sub 2}(C{sub 2}O{sub 4})Cl{sub 8}]{sup 4−} units, which are mutual linked by water molecules to generated a 2D H-bonded network. Compound 5 features infinite ladder-like chains constructed by [Al(C{sub 2}O{sub 4}){sub 3}]{sup 3−} units and K{sup +} cations. The 1D chains are further extended into 3D antionic H-bonded framework through O–H···O H-bonds. Compounds 6–8 show 2D [KAl(C{sub 2}O{sub 4}){sub 3}]{sup 2−} layer, [KCr(C{sub 2}O{sub 4}){sub 3}]{sup 2−} layer and [NaFe(C{sub 2}O{sub 4}){sub 3}]{sup 2−} layer, respectively. - Graphical abstract: We report here eight novel complexes by using [M(C{sub 2}O{sub 4}){sub 3}]{sup 3−} [M(III)=Fe, Al, Cr] metallotectons as the starting materials. These complexes show supramolecular architectures bonded by charge-assisted hydrogen bonds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗