Search NASA⌕ Search

SEARCH · Search NASA

Results for “DI”

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

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Raw Data published in PeerJ, 2020 for Lower Subalpine needle decomposition field study 2017-2018

This data package contains text files that describe geochemical measurements collected from 2017-2018 during isolated conifer needle decomposition field studies at the Lower Subalpine region of Washington Gulch in Crested Butte, CO. The files within include total carbon and nitrogen (CN) content and fourier-transform infrared spectroscopy (FTIR) results for the initial needles collected in 2016 and after decomposition in October 2018. DI water extractions were conducted with the initial harvested needles in 2016 to determine extractable dissolved organic carbon (DOC), total nitrogen (TN), UV absorbance at 254 nm (UV254), and specific UV absorbance (SUVA). This dataset also includes soil extractable DOC, TN, nitrate, nitrite, ammonium, total organic nitrogen (TON), and pH results from soil collections in 2017. Soil porewater results for DOC, TN, UV254, and SUVA analyses at 15 cm soil depth are also provided from 2017-2018. Gas flux raw data provides CO2, CH4, N2O, and NH3 measurements above needle decomposition over the two study years. Finally, soil samples for microbial DNA extractions were collected from the upper soil depth. This raw data is available in the NCBI SRA database under SRA accession number PRJNA605259. These datasets were generated to investigate the isolated decomposition of spruce and lodgepole conifer needles. The goal of this work was to understand how needle litter impacts terrestrial biogeochemical carbon and nitrogen cycling. Results from this work is detailed in the reference paper "A comparison of lodgepole and spruce needle chemistry impacts on terrestrial biogeochemical processes during isolated needle decomposition. DOI: 10.7717/peerj.9538."

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Materials Data on CaMg2TiAl2SiO10 by Materials Project

CaMg2TiAl2SiO10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.68 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.64 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.76 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.77 Å. There are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two SiO4 tetrahedra, corners with four AlO4 tetrahedra, edges with two TiO6 octahedra, and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one TiO6 octahedra, corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 19–20°. There are a spread of Mg–O bond distances ranging from 2.06–2.30 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, edges with two MgO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.16 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two MgO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, edges with two MgO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–19°. There are a spread of Mg–O bond distances ranging from 2.01–2.18 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two SiO4 tetrahedra, corners with three AlO4 tetrahedra, edges with two TiO6 octahedra, and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.97–2.19 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two SiO4 tetrahedra, corners with three AlO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.28 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one TiO6 octahedra, corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are a spread of Mg–O bond distances ranging from 2.09–2.28 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two SiO4 tetrahedra, corners with four AlO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.22 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five AlO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five AlO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four AlO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.81–2.24 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two MgO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, edges with two MgO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. There are a spread of Ti–O bond distances ranging from 1.88–2.13 Å. There are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two MgO6 octahedra, corners with four TiO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–64°. There are a spread of Al–O bond distances ranging from 1.77–1.84 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three MgO6 octahedra, corners with three TiO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–64°. There are a spread of Al–O bond distances ranging from 1.78–1.81 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two TiO6 octahedra, corners with three MgO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two MgO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two MgO6 octahedra, corners with three TiO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two MgO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–64°. There are a spread of Al–O bond distances ranging from 1.72–1.79 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with five MgO6 octahedra, and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Al–O bond distances ranging from 1.75–1.89 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two TiO6 octahedra, corners with four MgO6 octahedra, and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are a spread of Al–O bond distances ranging from 1.73–1.87 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with four MgO6 octahedra, and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with five MgO6 octahedra and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Ti4+, and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Ti4+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Ti4+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, one Mg2+, one Ti4+, and one Al3+ atom. In the sixth O2- site, O2- is bonded to three Mg2+ and one Ti4+ atom to form distorted OMg3Ti trigonal pyramids that share corners with two OMg3Si tetrahedra, a cornercorner with one OMg2TiAl trigonal pyramid, and an edgeedge with one OMg2TiAl tetrahedra. In the seventh O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form distorted OMg3Si tetrahedra that share a cornercorner with one OMg2TiAl tetrahedra, corners with two OMg3Ti trigonal pyramids, and an edgeedge with one OMg2TiAl tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, one Mg2+, one Ti4+, and one Al3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, one Mg2+, one Ti4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, one Mg2+, one Ti4+, and one Al3+ atom. In the thirteenth O2- site, O2- is bonded to two Mg2+, one Ti4+, and one Al3+ atom to form distorted OMg2TiAl trigonal pyramids that share a cornercorner with one OMg3Si tetrahedra, a cornercorner with one OMg3Ti trigonal pyramid, and an edgeedge with one OMg2TiAl tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded to two Mg2+, one Ti4+, and one Al3+ atom to form distorted OMg2TiAl tetrahedra that share corners with two OMg3Si tetrahedra and a cornercorner with one OMg3Ti trigonal pyramid. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two Mg2+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a di

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si2H25C10N by Materials Project

Si2C10NH25 is Modderite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two 1,3-bis(di-tert-butylsilyl)-2,2,4,4-tetramethylcyclobutanedisilazane molecules. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two C3-, one N3-, and one H1+ atom to form corner-sharing SiHC2N tetrahedra. Both Si–C bond lengths are 1.94 Å. The Si–N bond length is 1.76 Å. The Si–H bond length is 1.51 Å. In the second Si4+ site, Si4+ is bonded to two C3- and two equivalent N3- atoms to form SiC2N2 tetrahedra that share corners with two equivalent SiHC2N tetrahedra and an edgeedge with one SiC2N2 tetrahedra. Both Si–C bond lengths are 1.88 Å. Both Si–N bond lengths are 1.77 Å. There are ten inequivalent C3- sites. In the first C3- site, C3- is bonded in a trigonal non-coplanar geometry to one C3- and three H1+ atoms. The C–C bond length is 1.54 Å. All C–H bond lengths are 1.10 Å. In the second C3- site, C3- is bonded in a distorted trigonal non-coplanar geometry to one C3- and three H1+ atoms. The C–C bond length is 1.53 Å. All C–H bond lengths are 1.10 Å. In the third C3- site, C3- is bonded in a distorted trigonal non-coplanar geometry to one C3- and three H1+ atoms. The C–C bond length is 1.54 Å. All C–H bond lengths are 1.10 Å. In the fourth C3- site, C3- is bonded in a distorted trigonal non-coplanar geometry to one C3- and three H1+ atoms. The C–C bond length is 1.54 Å. All C–H bond lengths are 1.10 Å. In the fifth C3- site, C3- is bonded in a distorted trigonal non-coplanar geometry to one C3- and three H1+ atoms. The C–C bond length is 1.54 Å. All C–H bond lengths are 1.10 Å. In the sixth C3- site, C3- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventh C3- site, C3- is bonded to one Si4+ and three C3- atoms to form corner-sharing CSiC3 tetrahedra. In the eighth C3- site, C3- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the ninth C3- site, C3- is bonded to one Si4+ and three C3- atoms to form corner-sharing CSiC3 tetrahedra. The C–C bond length is 1.53 Å. In the tenth C3- site, C3- is bonded in a distorted trigonal non-coplanar geometry to one C3- and three H1+ atoms. All C–H bond lengths are 1.10 Å. N3- is bonded in a distorted T-shaped geometry to three Si4+ atoms. There are twenty-five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one Si4+ atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnFeCo(PO4)3 by Materials Project

Li3MnFeCo(PO4)3 is Ilmenite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Li–O bond distances ranging from 2.13–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Li–O bond distances ranging from 2.12–2.23 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two FeO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.13–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two MnO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Li–O bond distances ranging from 2.11–2.26 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Mn–O bond distances ranging from 2.14–2.29 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Mn–O bond distances ranging from 2.13–2.28 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Mn–O bond distances ranging from 2.14–2.28 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–69°. There are a spread of Mn–O bond distances ranging from 2.14–2.29 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–69°. There are a spread of Fe–O bond distances ranging from 2.10–2.28 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–69°. There are a spread of Fe–O bond distances ranging from 2.10–2.27 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–69°. There are a spread of Fe–O bond distances ranging from 2.10–2.27 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Fe–O bond distances ranging from 2.11–2.28 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–68°. There are a spread of Co–O bond distances ranging from 2.09–2.19 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Co–O bond distances ranging from 2.10–2.22 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–68°. There are a spread of Co–O bond distances ranging from 2.10–2.21 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are three shorter (2.10 Å) and three longer (2.23 Å) Co–O bond lengths. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of P–O bond di

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb14(P8Ir11)3 by Materials Project

Tb14(Ir11P8)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fourteen inequivalent Tb sites. In the first Tb site, Tb is bonded in a 4-coordinate geometry to nine Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.13–3.40 Å. There are a spread of Tb–P bond distances ranging from 2.95–3.16 Å. In the second Tb site, Tb is bonded in a 7-coordinate geometry to nine Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 2.98–3.35 Å. There are a spread of Tb–P bond distances ranging from 2.96–3.13 Å. In the third Tb site, Tb is bonded in a 7-coordinate geometry to nine Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 2.98–3.36 Å. There are a spread of Tb–P bond distances ranging from 2.98–3.14 Å. In the fourth Tb site, Tb is bonded in a 7-coordinate geometry to nine Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 2.97–3.37 Å. There are a spread of Tb–P bond distances ranging from 2.96–3.13 Å. In the fifth Tb site, Tb is bonded in a 7-coordinate geometry to eight Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.03–3.39 Å. There are a spread of Tb–P bond distances ranging from 2.98–3.16 Å. In the sixth Tb site, Tb is bonded in a 8-coordinate geometry to ten Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.04–3.37 Å. There are a spread of Tb–P bond distances ranging from 3.02–3.14 Å. In the seventh Tb site, Tb is bonded in a 8-coordinate geometry to ten Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.04–3.42 Å. There are a spread of Tb–P bond distances ranging from 3.04–3.14 Å. In the eighth Tb site, Tb is bonded in a 8-coordinate geometry to ten Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.04–3.38 Å. There are a spread of Tb–P bond distances ranging from 3.02–3.15 Å. In the ninth Tb site, Tb is bonded to six Ir and six P atoms to form distorted TbP6Ir6 cuboctahedra that share a cornercorner with one IrTb4P4Ir4 cuboctahedra, edges with four IrTb4P4Ir4 cuboctahedra, faces with two equivalent TbP6Ir6 cuboctahedra, and faces with two equivalent IrTb3P4Ir5 cuboctahedra. There are a spread of Tb–Ir bond distances ranging from 3.01–3.09 Å. There are a spread of Tb–P bond distances ranging from 2.91–3.13 Å. In the tenth Tb site, Tb is bonded to ten Ir and six P atoms to form distorted TbP6Ir10 cuboctahedra that share corners with four IrTb4P4Ir4 cuboctahedra, edges with four IrTb4P4Ir4 cuboctahedra, faces with two equivalent TbP6Ir10 cuboctahedra, and faces with six IrTb4P4Ir4 cuboctahedra. There are a spread of Tb–Ir bond distances ranging from 2.98–3.53 Å. There are a spread of Tb–P bond distances ranging from 2.95–3.12 Å. In the eleventh Tb site, Tb is bonded in a 2-coordinate geometry to ten Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.11–3.37 Å. There are a spread of Tb–P bond distances ranging from 2.89–3.07 Å. In the twelfth Tb site, Tb is bonded in a 12-coordinate geometry to ten Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.14–3.37 Å. There are a spread of Tb–P bond distances ranging from 2.89–3.13 Å. In the thirteenth Tb site, Tb is bonded in a 12-coordinate geometry to nine Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.12–3.28 Å. There are a spread of Tb–P bond distances ranging from 2.91–3.09 Å. In the fourteenth Tb site, Tb is bonded in a 2-coordinate geometry to ten Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.11–3.37 Å. There are a spread of Tb–P bond distances ranging from 2.88–3.08 Å. There are thirty-three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 10-coordinate geometry to four Tb, two equivalent Ir, and four P atoms. Both Ir–Ir bond lengths are 2.80 Å. There are a spread of Ir–P bond distances ranging from 2.30–2.45 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to four Tb, four Ir, and four P atoms. There are two shorter (2.77 Å) and two longer (2.79 Å) Ir–Ir bond lengths. There are a spread of Ir–P bond distances ranging from 2.33–2.45 Å. In the third Ir site, Ir is bonded in a 12-coordinate geometry to four Tb, four Ir, and four P atoms. Both Ir–Ir bond lengths are 2.80 Å. There are a spread of Ir–P bond distances ranging from 2.33–2.45 Å. In the fourth Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form a mixture of distorted corner and face-sharing IrTb4P4Ir4 cuboctahedra. Both Ir–Ir bond lengths are 2.79 Å. There are a spread of Ir–P bond distances ranging from 2.35–2.43 Å. In the fifth Ir site, Ir is bonded to three Tb, five Ir, and four P atoms to form distorted IrTb3P4Ir5 cuboctahedra that share corners with three IrTb4P4Ir4 cuboctahedra, faces with two equivalent TbP6Ir6 cuboctahedra, and faces with three IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.76–2.83 Å. There are a spread of Ir–P bond distances ranging from 2.30–2.61 Å. In the sixth Ir site, Ir is bonded to three Tb, five Ir, and four P atoms to form distorted IrTb3P4Ir5 cuboctahedra that share corners with seven IrTb4P4Ir4 cuboctahedra, an edgeedge with one IrTb3P4Ir5 cuboctahedra, faces with two equivalent TbP6Ir10 cuboctahedra, and faces with six IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.76–2.81 Å. There are a spread of Ir–P bond distances ranging from 2.29–2.62 Å. In the seventh Ir site, Ir is bonded in a 10-coordinate geometry to three Tb, three Ir, and four P atoms. There are one shorter (2.73 Å) and two longer (2.82 Å) Ir–Ir bond lengths. There are a spread of Ir–P bond distances ranging from 2.30–2.70 Å. In the eighth Ir site, Ir is bonded to three Tb, five Ir, and four P atoms to form distorted IrTb3P4Ir5 cuboctahedra that share corners with five IrTb4P4Ir4 cuboctahedra, an edgeedge with one IrTb3P4Ir5 cuboctahedra, faces with two equivalent TbP6Ir10 cuboctahedra, and faces with five IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.76–2.81 Å. There are a spread of Ir–P bond distances ranging from 2.29–2.63 Å. In the ninth Ir site, Ir is bonded in a 11-coordinate geometry to three Tb, four Ir, and four P atoms. Both Ir–Ir bond lengths are 2.80 Å. There are two shorter (2.45 Å) and two longer (2.51 Å) Ir–P bond lengths. In the tenth Ir site, Ir is bonded in a 12-coordinate geometry to three Tb, five Ir, and four P atoms. There are two shorter (2.80 Å) and one longer (2.81 Å) Ir–Ir bond lengths. There are two shorter (2.37 Å) and two longer (2.62 Å) Ir–P bond lengths. In the eleventh Ir site, Ir is bonded in a 12-coordinate geometry to three Tb, five Ir, and four P atoms. There are two shorter (2.80 Å) and one longer (2.81 Å) Ir–Ir bond lengths. There are two shorter (2.37 Å) and two longer (2.63 Å) Ir–P bond lengths. In the twelfth Ir site, Ir is bonded in a 12-coordinate geometry to three Tb, five Ir, and four P atoms. There are two shorter (2.80 Å) and one longer (2.81 Å) Ir–Ir bond lengths. There are two shorter (2.37 Å) and two longer (2.63 Å) Ir–P bond lengths. In the thirteenth Ir site, Ir is bonded in a 9-coordinate geometry to six Tb and three P atoms. There are a spread of Ir–P bond distances ranging from 2.33–2.35 Å. In the fourteenth Ir site, Ir is bonded in a 9-coordinate geometry to six Tb and three P atoms. There are a spread of Ir–P bond distances ranging from 2.30–2.33 Å. In the fifteenth Ir site, Ir is bonded in a 9-coordinate geometry to six Tb and three P atoms. There are a spread of Ir–P bond distances ranging from 2.30–2.33 Å. In the sixteenth Ir site, Ir is bonded in a 9-coordinate geometry to six Tb and three P atoms. There are a spread of Ir–P bond distances ranging from 2.30–2.34 Å. In the seventeenth Ir site, Ir is bonded in a 12-coordinate geometry to three Tb, three Ir, and four P atoms. Both Ir–Ir bond lengths are 2.90 Å. There are a spread of Ir–P bond distances ranging from 2.34–2.51 Å. In the eighteenth Ir site, Ir is bonded in a 12-coordinate geometry to five Tb, three Ir, and four P atoms. Both Ir–Ir bond lengths are 2.87 Å. There are a spread of Ir–P bond distances ranging from 2.29–2.50 Å. In the nineteenth Ir site, Ir is bonded in a 12-coordinate geometry to three Tb, three Ir, and four P atoms. Both Ir–Ir bond lengths are 2.85 Å. There are a spread of Ir–P bond distances ranging from 2.28–2.53 Å. In the twentieth Ir site, Ir is bonded in a 12-coordinate geometry to five Tb, three Ir, and four P atoms. Both Ir–Ir bond lengths are 2.87 Å. There are a spread of Ir–P bond distances ranging from 2.29–2.50 Å. In the twenty-first Ir site, Ir is bonded in a 12-coordinate geometry to four Tb, four Ir, and four P atoms. Both Ir–Ir bond lengths are 2.85 Å. There are a spread of Ir–P bond distances ranging from 2.38–2.49 Å. In the twenty-second Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form distorted IrTb4P4Ir4 cuboctahedra that share corners with two equivalent TbP6Ir10 cuboctahedra, corners with six IrTb4P4Ir4 cuboctahedra, a faceface with one TbP6Ir10 cuboctahedra, and faces with six IrTb4P4Ir4 cuboctahedra. Both Ir–Ir bond lengths are 2.84 Å. There are a spread of Ir–P bond distances ranging from 2.39–2.53 Å. In the twenty-third Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form distorted IrTb4P4Ir4 cuboctahedra that share a cornercorner with one TbP6Ir6 cuboctahedra, corners with four IrTb4P4Ir4 cuboctahedra, and faces with two equivalent IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–P bond distances ranging from 2.40–2.53 Å. In the twenty-fourth Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form distorted IrTb4P4Ir4 cuboctahedra that share corners with two equivalent TbP6Ir10 cuboctahedra, corners with five IrTb4P4Ir4 cuboctahedra, a faceface with one TbP6Ir10 cuboctahedra, and faces with six IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–P bond distances ranging from 2.39–2.52 Å. In the twenty-fifth Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form a mixture of distorted corner and face-sharing IrTb4P4Ir4 cuboctahedra. All Ir–Ir bond lengths are 2.81 Å. There are two shorter (2.44 Å) and two longer (2.45 Å) Ir–P bond lengths. In the twenty-sixth Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form a mixture of distorted corner and face-sharing IrTb4P4Ir4 cuboctahedra. There are two shorter (2.81 Å) and two longer (2.82 Å) Ir–Ir bond lengths. There are two shorter (2.45 Å) and two longer (2.46 Å) Ir–P bond lengths. In the twenty-seventh Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form distorted IrTb4P4Ir4 cuboctahedra that share corners with four IrTb4P4Ir4 cuboctahedra, edges with two equivalent TbP6Ir6 cuboctahedra, and faces with five IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–P bond distances ranging from 2.46–2.49 Å. In the twenty-eighth Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form distorted IrTb4P4Ir4 cuboctahedra that share corners with six IrTb4P4Ir4 cuboctahedra, edges with two equivalent TbP6Ir10 cuboctahedra, and faces with six IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–P bond distances ranging from 2.37–2.57 Å. In the twenty-ninth Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form distorted IrTb4P4Ir4 cuboctahedra that share corners with six IrTb4P4Ir4 cuboctahedra, edges with two equivalent TbP6Ir6 cuboctahedra, and faces with six IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–P bond distances ranging from 2.37–2.59 Å. In the thirtieth Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form distorted IrTb4P4Ir4 cuboctahedra that share corners with eight IrTb4P4Ir4 cuboctahedra, edges with two equivalent TbP6Ir10 cuboctahedra, and faces with seven IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–P bond di

36 MATERIALS SCIENCE↗
DOE OSTI2024

Pressure Spike in The LBNF Absorber Core s Gun Drilled Cooling Channel from an Accident Beam Pulse

The LBNF Absorber consists of thirteen 6061-T6 aluminum core blocks. The core blocks are water cooled with de-ionized (DI) water which becomes radioactive during beam operations. The cooling water flows through gun-drilled channels in the core blocks. The cooling water is supplied by the LBNF Absorber Radioactive Water (RAW) cooling system which is designed as per ASME B31.3 Normal Fluid Service [1]. An uninhibited beam accident pulse striking the water channels was identified as a credible accident scenario. In this study, it is assumed that the beam pulse hits the Absorber directly without interacting with any of the other upstream beamline components. The beam parameters used for the LBNF beam are 120 GeV, 2.4 MW with a 1.2 s cycle time. The accident pulse lasts for 10 μs. The maximum energy is deposited in the 3rd aluminum core block. For the sake of simplicity, it is assumed that the accident pulse strikes the 1 in. ID water channel directly. The analysis here simulates the pressure rise in the water during and after the beam pulse and its effects on the aluminum piping components that deliver water to the core blocks. The weld strengths as determined by the Load and Resistance Factor Design (LRDF) and the Allowable Strength Design (ASD) are compared to the forces generated in the weld owing to the pressure spike. A transient structural analysis was used to determine the equivalent membrane, peak, and bending stresses and they were com-pared to allowable limits.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Optimization of a Welding Procedure for Making Critical Aluminum Welds on the LBNF Absorber Core Block

The LBNF Absorber consists of thirteen 6061-T6 aluminum core blocks. The core blocks are water cooled with de-ionized (DI) water which becomes radioactive during beam operations. The cooling water flows through gun-drilled channels in the core blocks. A weld quality optimization was performed to produce National Aeronautical Standard 1514 Class I quality welds on the aluminum core blocks. This was not successful in all cases. An existing Gas Tungsten Arc Welding Procedure Specification was fine tuned to minimize, in most cases, and eliminate detect-able tungsten inclusions in the welds. All the weld coupons, however passed welding inspection as per the piping code: ASME B31.3 Normal Fluid Service. Tungsten electrode diameter, type, and manufacturer were varied. Some of the samples were pre-heated and others were not. It was observed that larger diameter electrodes, 5/32 in., with pre-heated joints resulted in welds with the least number of tungsten inclusions. It is hypothesized that thinner electrodes breakdown easily and get lodged into the weld pool during the welding process. This breakdown is further enhanced by the large temperature differential between the un-preheated sample and the hot electrode.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Proving the 6d Cardy formula and matching global gravitational anomalies

A Cardy formula for 6d superconformal field theories (SCFTs) conjectured by Di Pietro and Komargodski in [1] governs the universal behavior of the supersymmetric partition function on S^1_\beta \times S^5 S β 1 × S 5 in the limit of small \beta β and fixed squashing of the S^5 S 5 . For a general 6d SCFT, we study its 5d effective action, which is dominated by the supersymmetric completions of perturbatively gauge-invariant Chern-Simons terms in the small \beta β limit. Explicitly evaluating these supersymmetric completions gives the precise squashing dependence in the Cardy formula. For SCFTs with a pure Higgs branch (also known as very Higgsable SCFTs), we determine the Chern-Simons levels by explicitly going onto the Higgs branch and integrating out the Kaluza-Klein modes of the 6d fields on S^1_\beta S β 1 . We then discuss tensor branch flows, where an apparent mismatch between the formula in [1] and the free field answer requires an additional contribution from BPS strings. This ``missing contribution’’ is further sharpened by the relation between the fractional part of the Chern-Simons levels and the (mixed) global gravitational anomalies of the 6d SCFT. We also comment on the Cardy formula for 4d \mathcal{N}=2 𝒩 = 2 SCFTs in relation to Higgs branch and Coulomb branch flows.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Filtration Performance Results: Sierra Peaks Material No. 4

Sandia National Laboratories (SNL) assessed the filtration performance of materials from Sierra Peaks to identify alternatives which may perform similarly to materials used in FDA-approved N95 respirators. This work is meant to characterize the aerosol performance of materials to give Sierra Peaks information for them to determine if they elect to submit masks made using these materials for follow-on N95 certification testing at an accredited facility. The R&D testbed used is a large-scale filtration system designed to test commercial filter boxes. System modifications were performed to simulate, where possible, parameters defined by the National Institute for Occupational Safety and Health (NIOSH) for certification of filter materials for N95 respirators (NIOSH 2019). The system is a pull-through design. Air enters through a Laminar Flow Element (LFE) and the volumetric flow is measured based on the pressure drop across the LFE. Pressure is measured via a Pressure Transducer (PT). The air then passes through a High Efficiency Particulate Air (HEPA) filter to purge the air of ambient airborne particulates. Test aerosol is injected into the flow shortly after and mixing is induced via a coarse mesh. The airflow is allowed to fully develop prior to arriving at the test section. The aerosol then passes through the test material mounted in a box in the test section. Pressure drop across the test article is measured and aerosol sampling probes measure the aerosol concentrations upstream and downstream of the sample. The air passes through a second HEPA filter prior to being exhausted to ambient by a blower. A Topas aerosol generator is used to produce the test aerosol from Sodium Chloride (NaC1) dissolved in deionized (DI) water. Generated aerosol passes through a heated mixing chamber and a desiccant dryer to produce nanosized solid-state particulates. A dilution loop allows for the aerosol concentration to be regulated. The aerosol sampling probes upstream and downstream of the test section are aligned with the flow path. These are ducted directly to the aerosol sizing and counting instruments. A Laser Aerosol Spectrometer (LAS) was used for data collection in the original configuration of the system and was also used for initial testing in this project. Because the lower measurement range for the LAS is 90 nanometers (nm), the LAS was switched out for a more complicated Scanning Mobility Particle Sizer (SMPS) spectrometer system. The SMPS is comprised of an Electrostatic Classifier (EC), Differential Mobility Analyzer (DMA), and a Condensation Particle Counter (CPC). This enabled data collection at 75 nm, the particle size called out in the NIOSH guidelines.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Ninth International Workshop on Chiral Dynamics, 2018

The Ninth International Workshop on Chiral Dynamics (CD18) was hosted by the Triangle Universities Nuclear Laboratory (TUNL) and held on the campus of Duke University in Durham, NC. The workshop was from September 17 th to 21 st , 2018. This series of workshops, which started at MIT in 1994, brings together theorists and experimentalists every three years to discuss the status and challenges in the physics of low-energy quantum chromodynamics (QCD), Goldstone Boson dynamics, meson-baryon interactions, few-body physics, lattice QCD and Chiral Perturbation Theory. The last workshop was jointly hosted by the Department of Physics of the University of Pisa and the Pisa branch of the Istituto Nazionale di Fisica Nucleare in July 2015. Previous hosts of the workshop include MIT in 1994, the University of Mainz in 1997, Jefferson Lab in 2000 and 2012, the University of Bonn in 2003, TUNL and Duke University in 2006, and the University of Bern in 2009. Hosting this workshop is an important and substantial service to the international low-energy QCD physics community. Nearly 120 participants attended the workshop, which delivered twenty plenary talks, and over ninety parallel presentations. Proceedings of the workshop are published in Proceedings of Science at https://pos.sissa.it/317/. These proceedings present topics convened in this 9 th workshop and provide a comprehensive review of the field, highlighting recent accomplishments and discussing challenges that will motivate research in the coming years.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Data Mining for Faster, Interpretable Solutions to Inverse Problems:A Case Study Using Additive Manufacturing

Solving inverse problems, where we nd the input values that result in desired values of outputs, can be challenging. The solution process is often computationally expensive and it can be di cult to interpret the solution in high-dimensional input spaces. In this paper, we use a problem from additive manufacturing to address these two issues with the intent of making it easier to solve inverse problems and exploit their results. First, focusing on Gaussian process surrogates that are used to solve inverse problems, we describe how a simple modi cation to the idea of tapering can substantially speed up the surrogate without losing accuracy in prediction. Second, we demonstrate that Kohonen self-organizing maps can be used to visualize and interpret the solution to the inverse problem in the high-dimensional input space. For our data set, as not all input dimensions are equally important, we show that using weighted distances results in a better organized map that makes the relationships among the inputs obvious

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Photovoltaic (PV) Module Technologies: 2020 Benchmark Costs and Technology Evolution Framework Results

This report benchmarks 2020 PV module minimum sustainable price (MSP) via bottom-up manufacturing cost analysis, for established PV technologies in mass production, including crystalline silicon, cadmium telluride (CdTe), and copper indium gallium (di)selenide. We provide technology roadmaps to additional MSP reductions for these PV technologies. Separately, we consider III-V and perovskite PV technologies which are currently in small-scale or pilot production. Finally, this report uses a technology evolution framework (TEF) to analyze drivers of levelized cost of energy reductions, including installed system cost - which is heavily influenced by module price - as well as service life and annual energy yield.

14 SOLAR ENERGY↗
DOE OSTI2022

Purification and Concentration of 99 Mo from a UREX raffinate

The medical isotope 99m Tc ( t ½ = 6.0 h) accounts for over 80% of isotopes used in diagnostic nuclear medicine today and is normally derived from its transient equilibrium parent 99 Mo ( t ½ = 66 h). To reduce U.S. dependence on 99 Mo derived from HEU by foreign suppliers, the NNSA/M3 program—under the American Medical Isotope Production Act—has been tasked with facilitating the work of domestic 99 Mo suppliers that do not utilize HEU. Superconducting electron linear accelerators with high-Z converter targets can generate bremsstrahlung photons and neutron fluxes that can induce photonuclear reactions and LEU fission. After sufficient production intervals, targets can be rotated out and processed while another batch is irradiated. The process flow chemistry is shown in Figure 1. The irradiated U 3 O 8 targets are retrieved and dissolved in HNO 3 ; the volatile fission products are expelled and captured during this step. The HNO 3 liquor bearing the uranyl, fission and activation products is injected into the UREX suite of liquid-liquid extraction banks. The uranyl is partitioned in typical fashion using tri-$\textit{n}$-butyl phosphate (TBP) in a hydrocarbon diluent. The raffinate—comprising mainly 99 Mo and fission products—is then injected into the MoLLE (Molybdenum Liquid-Liquid Extraction) flowsheet, where the Mo is selectively extracted by an organophosphorous acid extractant such as di-(2-ethylhexyl phosphoric acid) (HDEHP). Trace amounts of Nb, Zr, Np, I, and Te are co-extracted. The Mo is stripped using acetohydroxamic acid (AHA) and fed onto an anion exchange column. Following a series of hydroxide, HCl, and oxalic acid wash steps, the Mo can be recovered in NaOH/NaCl. A manuscript describing this process chemistry in more detail was recently published.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2022

Project 18-15263 X-ray Studies of Interfacial Molecular Complexes in ALSEP Back-Extraction (Research Performance Final Report)

The objective of the project was to use synchrotron X-rays to measure the molecular-scale organization of extractants, complexants, buffers, and metal ions at the organic-aqueous (liquid-liquid) interface during solvent back-extraction under conditions relevant to ALSEP (Actinide-Lanthanide Separation Process). The capability of X-ray fluorescence near total reflection (XFNTR) was extended to explore the distribution of Eu(III) between the liquid-liquid interface and bulk organic and aqueous phases which contained extractants HDEHP (bis(2-ethylhexyl) phosphoric acid) and HEHEHP (2-ethylhexyl phosphonic acid mono-2-ethylhexyl ester), the complexant DTPA (diethylene triamine pentaacetic acid), and citric and nitric acids. Although an Am-compatible sample cell was developed, extending x-ray measurements of flat liquid-liquid interfaces to the actinide Am(III) did not prove to be possible within constraints imposed by the Advanced Photon Source. However, preliminary measurements with a drop cell may eventually provide a path forward to investigate Am(III) at a liquid interface. It was also demonstrated that competitive binding that occurs during back-extraction of lanthanide ions to either a phosphoric acid extractant (DHDP, di-hexadecyl phosphate) at the liquid interface or to complexant DTPA in the bulk aqueous phase could be reversibly tuned by X-ray exposure. Separately, X-ray measurements from the liquid-vapor interface explored the role of the aqueous solubility of HDEHP and HEHEHP and their interactions with a range of lanthanides and transition metal ions. Finally, the capability of X-ray absorption spectroscopy (EXAFS) was extended to probe metal ion coordination in lanthanide ion-extractant complexes at the liquid-vapor interface. Complementary to the specific interfacial systems studied during this project, the development of x-ray techniques expands our ability to understand ion ordering at liquid interfaces.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Water Mediated Proton Hopping Furazan Mechanism that Accelerates the Decomposition of TATB

The dominant initial decomposition mechanism of TATB is believed to be a dehydration reaction that forms mono- and di-furazans, although other mechanisms have been reported. In this work, a mono-furazan mechanism is discovered that involves a proton hopping process between TATB and water. A first principles nudge elastic band calculation was performed that shows the mechanism has an energy barrier of 44.1 kcal/mol, 25.4 kcal/mol lower than the monofurazan mechanism without water. The reaction rate of the proton hopping mechanism was found to be 10 7 to 10 12 times (at 300-600 K) higher than the mechanism without water. Metadynamics simulations were also performed that indicate the mechanism is qualitatively more probable at lower temperatures (near 300 K) and higher pressures (near 100 bar), although a quantitative confirmation is needed. Future work should focus on modeling the proton hopping mechanism in the condensed state at elevated temperatures (near 600 K).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Present and future of JLab CLAS12 physics program

The CLAS12 detector at Jefferson Lab produced the first results in SIDIS and DI-HADRON reactions. Making use of the CEBAF high energy (up to 11 GeV) and highly longitudinal polartized (up to 90%) electron beam will cover unexplored territories in electron-scattering physics. Exclusive reactions on nuclons and nuclei will be measured with high precision in high luminosity (up to 10e35 cm-2s-1) experiments. Mapping out a new class of structure functions, GPDs and TMDs, detecting and reconstructing exotic meson and baryon states and accessing nucleons correlations in nuclei, in the next decade, the CLAS12 rich physics program will provide insight in the complex dynamics of the QCD paving the road to the EIC physics. In this talk, the CLAS12 detector and JLab Hall-B physics program will be described reporting some preliminary results for flag-ship reactions and plans for future upgrades of the detector.

Battaglieri, Marco↗