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At least 1,297 records · Page 72

Materials Data on Sr(GaRh)2 by Materials Project

Sr(RhGa)2 is alpha Pu-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Sr is bonded in a 6-coordinate geometry to eight equivalent Rh and ten equivalent Ga atoms. There are four shorter (3.31 Å) and four longer (3.53 Å) Sr–Rh bond lengths. There are a spread of Sr–Ga bond distances ranging from 3.38–3.77 Å. Rh is bonded in a 4-coordinate geometry to four equivalent Sr and four equivalent Ga atoms. There are two shorter (2.44 Å) and two longer (2.49 Å) Rh–Ga bond lengths. Ga is bonded in a 4-coordinate geometry to five equivalent Sr and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗

Materials Data on Nd(BIr)2 by Materials Project

Nd(IrB)2 is alpha Pu-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to eight equivalent Ir and six equivalent B atoms. There are four shorter (3.08 Å) and four longer (3.31 Å) Nd–Ir bond lengths. There are two shorter (3.04 Å) and four longer (3.15 Å) Nd–B bond lengths. Ir is bonded in a 4-coordinate geometry to four equivalent Nd and four equivalent B atoms. There are two shorter (2.10 Å) and two longer (2.18 Å) Ir–B bond lengths. B is bonded in a 4-coordinate geometry to three equivalent Nd and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗

Materials Data on Sc4B12Rh17 by Materials Project

Sc4Rh17B12 is alpha Pu-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to twelve Rh and six B atoms. There are a spread of Sc–Rh bond distances ranging from 2.66–3.33 Å. There are a spread of Sc–B bond distances ranging from 2.70–2.89 Å. In the second Sc site, Sc is bonded in a 2-coordinate geometry to two B atoms. There are one shorter (2.53 Å) and one longer (2.56 Å) Sc–B bond lengths. In the third Sc site, Sc is bonded in a 3-coordinate geometry to twelve Rh and six B atoms. There are a spread of Sc–Rh bond distances ranging from 2.71–3.10 Å. There are a spread of Sc–B bond distances ranging from 2.67–2.99 Å. In the fourth Sc site, Sc is bonded in a 2-coordinate geometry to one Rh and one B atom. The Sc–Rh bond length is 2.71 Å. The Sc–B bond length is 2.63 Å. There are seventeen inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to four Sc and three B atoms. There are a spread of Rh–B bond distances ranging from 2.12–2.18 Å. In the second Rh site, Rh is bonded in a 4-coordinate geometry to one Sc and four B atoms. There are a spread of Rh–B bond distances ranging from 2.15–2.36 Å. In the third Rh site, Rh is bonded in a 3-coordinate geometry to one Sc and three B atoms. There are a spread of Rh–B bond distances ranging from 2.14–2.17 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sc and four B atoms. There are a spread of Rh–B bond distances ranging from 2.17–2.24 Å. In the fifth Rh site, Rh is bonded in a 4-coordinate geometry to four B atoms. There are a spread of Rh–B bond distances ranging from 2.14–2.24 Å. In the sixth Rh site, Rh is bonded in a 3-coordinate geometry to one Sc and three B atoms. There are a spread of Rh–B bond distances ranging from 2.11–2.16 Å. In the seventh Rh site, Rh is bonded in a 6-coordinate geometry to one Sc and four B atoms. There are a spread of Rh–B bond distances ranging from 2.19–2.27 Å. In the eighth Rh site, Rh is bonded in a 4-coordinate geometry to two Sc and four B atoms. There are a spread of Rh–B bond distances ranging from 2.11–2.18 Å. In the ninth Rh site, Rh is bonded in a 4-coordinate geometry to two Sc and four B atoms. There are a spread of Rh–B bond distances ranging from 2.13–2.22 Å. In the tenth Rh site, Rh is bonded in a 5-coordinate geometry to two Sc and four B atoms. There are a spread of Rh–B bond distances ranging from 2.14–2.33 Å. In the eleventh Rh site, Rh is bonded in a 5-coordinate geometry to two Sc and four B atoms. There are a spread of Rh–B bond distances ranging from 2.12–2.36 Å. In the twelfth Rh site, Rh is bonded in a distorted trigonal pyramidal geometry to one Sc and four B atoms. There are a spread of Rh–B bond distances ranging from 2.13–2.16 Å. In the thirteenth Rh site, Rh is bonded in a 4-coordinate geometry to one Sc and four B atoms. There are a spread of Rh–B bond distances ranging from 2.11–2.19 Å. In the fourteenth Rh site, Rh is bonded in a 4-coordinate geometry to one Sc and four B atoms. There are a spread of Rh–B bond distances ranging from 2.16–2.28 Å. In the fifteenth Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Sc and four B atoms. There are a spread of Rh–B bond distances ranging from 2.16–2.42 Å. In the sixteenth Rh site, Rh is bonded in a 4-coordinate geometry to one Sc and four B atoms. There are a spread of Rh–B bond distances ranging from 2.15–2.23 Å. In the seventeenth Rh site, Rh is bonded in a 4-coordinate geometry to one Sc and four B atoms. There are a spread of Rh–B bond distances ranging from 2.15–2.25 Å. There are twelve inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to one Sc and six Rh atoms. In the second B site, B is bonded in a 7-coordinate geometry to one Sc, five Rh, and one B atom. The B–B bond length is 1.87 Å. In the third B site, B is bonded in a 6-coordinate geometry to two equivalent Sc and six Rh atoms. In the fourth B site, B is bonded in a 6-coordinate geometry to five Rh and one B atom. In the fifth B site, B is bonded in a 8-coordinate geometry to two Sc and six Rh atoms. In the sixth B site, B is bonded in a 6-coordinate geometry to two Sc and five Rh atoms. In the seventh B site, B is bonded in a 6-coordinate geometry to two Sc and five Rh atoms. In the eighth B site, B is bonded in a 6-coordinate geometry to two Sc and five Rh atoms. In the ninth B site, B is bonded in a 6-coordinate geometry to six Rh atoms. In the tenth B site, B is bonded in a 6-coordinate geometry to five Rh and one B atom. The B–B bond length is 1.89 Å. In the eleventh B site, B is bonded in a 7-coordinate geometry to one Sc, five Rh, and one B atom. In the twelfth B site, B is bonded in a 8-coordinate geometry to two Sc and six Rh atoms.

36 MATERIALS SCIENCE↗

Materials Data on Mg4Si3 by Materials Project

Mg4Si3 is alpha Pu-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.60–2.78 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.24 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–3.05 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.14 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.59–3.13 Å. In the sixth Mg site, Mg is bonded in a 2-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.16 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.07 Å. In the eighth Mg site, Mg is bonded to four Si atoms to form corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.70–2.80 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.48 Å) and one longer (2.51 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.39 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.42 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the fifth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. In the sixth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom.

36 MATERIALS SCIENCE↗

Materials Data on Sm(BIr)2 by Materials Project

Sm(IrB)2 is alpha Pu-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Sm is bonded in a 2-coordinate geometry to eight equivalent Ir and six equivalent B atoms. There are four shorter (3.08 Å) and four longer (3.27 Å) Sm–Ir bond lengths. There are two shorter (3.02 Å) and four longer (3.15 Å) Sm–B bond lengths. Ir is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent B atoms. There are two shorter (2.09 Å) and two longer (2.18 Å) Ir–B bond lengths. B is bonded in a 4-coordinate geometry to three equivalent Sm and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗

Materials Data on CeB4(IrOs)2 by Materials Project

CeB4(OsIr)2 is alpha Pu-derived structured and crystallizes in the tetragonal P4_2 space group. The structure is three-dimensional. Ce3+ is bonded in a 4-coordinate geometry to four B+1.50- atoms. All Ce–B bond lengths are 2.92 Å. Os2- is bonded in a 4-coordinate geometry to four B+1.50- atoms. There are a spread of Os–B bond distances ranging from 2.13–2.18 Å. Ir+3.50+ is bonded in a 4-coordinate geometry to four B+1.50- atoms. There are a spread of Ir–B bond distances ranging from 2.12–2.19 Å. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 5-coordinate geometry to one Ce3+, three equivalent Os2-, one Ir+3.50+, and one B+1.50- atom. The B–B bond length is 1.81 Å. In the second B+1.50- site, B+1.50- is bonded in a 6-coordinate geometry to one Ce3+, one Os2-, three equivalent Ir+3.50+, and one B+1.50- atom.

36 MATERIALS SCIENCE↗

Materials Data on Zn2H18Cl4O9 by Materials Project

Zn(H2O)6ZnCl4(H2O)3 is alpha Pu-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of twelve water molecules, four ZnCl4 clusters, and four zinc hexahydrate molecules. In each ZnCl4 cluster, Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.28–2.31 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Dy(BIr)2 by Materials Project

Dy(IrB)2 is alpha Pu-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Dy is bonded in a 2-coordinate geometry to eight equivalent Ir and ten equivalent B atoms. There are four shorter (3.06 Å) and four longer (3.20 Å) Dy–Ir bond lengths. There are a spread of Dy–B bond distances ranging from 2.98–3.33 Å. Ir is bonded in a 4-coordinate geometry to four equivalent Dy and four equivalent B atoms. There are two shorter (2.08 Å) and two longer (2.18 Å) Ir–B bond lengths. B is bonded in a 4-coordinate geometry to five equivalent Dy and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗

Materials Data on Tb(BIr)2 by Materials Project

Tb(IrB)2 is alpha Pu-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Tb is bonded in a 2-coordinate geometry to eight equivalent Ir and ten equivalent B atoms. There are four shorter (3.06 Å) and four longer (3.22 Å) Tb–Ir bond lengths. There are a spread of Tb–B bond distances ranging from 2.99–3.35 Å. Ir is bonded in a 4-coordinate geometry to four equivalent Tb and four equivalent B atoms. There are two shorter (2.09 Å) and two longer (2.18 Å) Ir–B bond lengths. B is bonded in a 4-coordinate geometry to five equivalent Tb and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗

Materials Data on Tc(ClO)6 by Materials Project

TcCl6(O2)3 is alpha Pu-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one hexachlorotechnetium molecule and three hydrogen peroxide molecules.

36 MATERIALS SCIENCE↗

Materials Data on Cs2NaGaP2 by Materials Project

Cs2NaGaP2 is alpha Pu-derived structured and crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to five equivalent P3- atoms. There are a spread of Cs–P bond distances ranging from 3.47–4.04 Å. Na1+ is bonded in a 4-coordinate geometry to four equivalent P3- atoms. All Na–P bond lengths are 2.95 Å. Ga3+ is bonded to four equivalent P3- atoms to form edge-sharing GaP4 tetrahedra. All Ga–P bond lengths are 2.49 Å. P3- is bonded in a 4-coordinate geometry to five equivalent Cs1+, two equivalent Na1+, and two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗

A simple json format for storing and exchanging code calculation and experimental results

Calculation codes and code systems give their results in a plethora of different formats and/or files. For instance, MCNP gives a user the MCNP specific output file, the mctal file, the ptrac file, etc. while PARTISN has a PARTISN specific output file and a number of binary files with various kinds of information about the calculation. However, the results we are interested in are always the same. These can be single values such as the effective multiplication factor k eff or the effective delayed neutron fraction β eff . It can be histogram data (such as particle spectra, reaction rates, sensitivity profiles, etc.) or even pointwise data (for example the nuclide composition as a function of time, etc.). It is also worthwhile to note that this would also apply to experimental data that we may wish to compare with as well. Calculation and experimental results can basically be split into two components: attributes (or metadata) and the actual result itself. Attributes represent information about the result that are not necessarily required for its’ interpretation but that are still good to have. Often, these attributes are what we will want to filter results on. This means that these attributes are often the answer to specific questions we may have about the result. The following is a non exhaustive list of such basic questions: what type of result is it: e.g. the effective multiplication factor k eff , the effective delayed neutron fraction β eff , etc.; which case does it relate to: e.g. a specific ICSBEP case such as PU-MET-FAST-001-001; which code and version produced this result: e.g. MCNP 6.2, etc.; which nuclear data library was used to obtain the result: e.g. ENDF/B-VIII.0 or JEFF 3.3; which nuclide and reaction does it apply to (for reaction rates and sensitivity profiles); which volume in the geometry was it calculated in? The second component of the calculation or experimental result is the actual numerical data of the result. It is this data that we want to compare, exchange, plot, interpret, etc. It consists of values with optional uncertainties and units. It also includes the underlying structure (if any structure is required to interpret the result). Depending on the type of result, it may be a single value (e.g. the effective multiplication factor), an array of values (e.g. a reaction rate or particle spectrum) or even a multidimensional array. In order to exchange results between different organisations, for instance for benchmarking, people often resort to spreadsheets or custom text files that need to be filled out. While this approach works well if little information is to be exchanged, it can become cumbersome when dealing with large amounts of data (like for instance particle spectra for thousands of cases). In addition, such an approach does not always capture the metadata we may be interested in to allow for automated processing of these files. The purpose of this report is to propose a standardised json structure to store any type of result and present an associated python interface to interact with these results directly. For such a structure to be useful, it must fulfill a specific set of functional requirements that we try to meet with this proposal. The format must allow for the calculation result to stand by itself. This means that we should not have to look in multiple places to be able to understand it. For example, if the result relates to a particle spectrum, the group structure in which the result is given should be stored with it. The format should be code agnostic. This means that we do not need to know where it came from to understand it. The format should be result type agnostic. This means that the format must be generic enough so that we can even use it for results we have not thought of yet. The format should be relatively easy to interact with through different scripting or programming languages (i.e. the machine interface) while still providing a clean structure that can be used directly by any human.

97 MATHEMATICS AND COMPUTING↗

Analysis of H-Canyon 6.4D Dissolver Solid

During reconfiguration of the 6.4D dissolver for the dissolution of High Flux Isotope Reactor (HFIR) fuel, solid material was observed on the bottom of the dissolver pot. Samples of the solids were taken from the north and south side of the 6.4D pot and were transported to the Savannah River National Laboratory (SRNL) for characterization. The samples were initially dried, and then a small portion of each sample set was removed, and rinsed with either 1 M HNO 3 or 6 M HNO 3 . A portion of each unrinsed and rinsed sample was dissolved and analyzed for elemental and radiochemical concentrations. Results from the analyses indicated that the solids were primarily Si, Fe, Al, and Cr. The U content in the initial dried, unrinsed solids was 0.380 wt %, but was reduced to 0.057 wt % in the rinsed solids, indicating the majority of the U was mostly soluble in HNO 3 . Small amounts of Pu were measured at 0.010 wt % in both the rinsed and unrinsed solids.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Status of SRNL Radiological Field Lysimeter Experiment (RadFLEx) – Year 7

The Radiological Field Lysimeter Experiment (RadFLEx) began in 2012 and is a collaboration between the Savannah River National Laboratory (SRNL) and Clemson University. The purpose of this facility is to study the long-term (2 to 20 years) fate and transport of radionuclides in the Savannah River Site (SRS) vadose zone under natural field and meteorological conditions. The unique facility houses 48 5-L cores filled with sediments amended with various radionuclide sources. The results from these studies have been applied to the development of geochemical models used to assess the risk posed by subsurface nuclear waste disposal, environmental remediation, and waste form development. This report describes the refurbishment of the exterior of the RadFLEx facility and the synthesis and deployment of six plutonium(Pu) sources, four neptunium (Np) sources and one radium (Ra) source. It is anticipated that these newly installed lysimeter cores will be studied for up to 10 years.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Solidification of REDC Organics and Airborne Release Fraction Measurements

The Radiochemical Engineering Development Center (REDC) generates various liquid organic wastes from processing irradiated targets to recover heavy elements. In the past, these organics were discharged to the Oak Ridge National Laboratory (ORNL) liquid low-level waste (LLLW) system, along with the aqueous waste. Because of a reduction in aqueous LLLW from other ORNL generators and an increase in the radionuclide concentration, particularly 238 Pu, in the organic waste stream, the organics can no longer be discharged to the LLLW system. The plan is to solidify the liquid organic waste for disposal as solid debris waste. The documented safety analysis for REDC uses an airborne release fraction of 5 x 10 -4 with a respirable fraction of 0.2 for plutonium and other actinides from packaged solid debris waste during a fire scenario, for an overall airborne release fraction/respirable fraction of 10 -4 . Solidifying the organic liquids, either by using PM-199 Organoclay ® or by grouting, would produce solid waste forms with no free liquid, which should qualify for disposal at the Waste Isolation Pilot Plant. The use of Organoclay would be much simpler to implement inside a hot cell. Granular Organoclay can be added to the organic waste solutions until there is a dry layer on top of the liquid and then allowed to cure for a few hours. Grouting the liquids would require using multiple ingredients and mixing steps. Both methods produced waste forms that trapped cerium, as a surrogate for plutonium, inside the waste, with airborne release fractions during fire scenario tests of well below the 10 -4 limit.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Characterization of Uranium Foil Irradiations at the WSU TRIGA Reactor Using a New Reactor Model in SCALE [Slides]

A depleted uranium foil and a highly enriched uranium foil that were irradiated at the Washington State University TRIGA reactor were used to measure the relative production of 237 U and 239 U, two key isotopes of interest in nuclear forensics, as well as their decay daughters 237 Np and 239 Pu. Total fissions in the two foils were also estimated using 99 Mo measurement. A reactor model of the TRIGA was built in the SCALE neutron transport code using dimensions obtained from an existing MCNP geometry. The model was successfully used to simulate foil fissions and the reaction rate ratios in 238 U, using the laboratory-measured isotope ratios as a benchmark. The flux distribution in the foils was determined. Finally, using the continuous energy Tsunami-3d module of SCALE, a sensitivity/uncertainty analysis was performed to determine the effects on the reaction ratio caused by other reactions in the reactor and by uncertainties in the known cross-sections.

07 ISOTOPE AND RADIATION SOURCES↗

Savannah River Site Composite Analysis (FY2019 Annual Review)

The Savannah River Site (SRS) is a Department of Energy (DOE) site encompassing approximately 310 square miles in South Carolina. It is bounded on the southwest by the Savannah River (SR) and is situated approximately 12 miles south of Aiken, South Carolina, and 15 miles southeast of Augusta, Georgia. Construction of and subsequent operations at the SRS began in 1951 under the direction of the Atomic Energy Commission. The primary mission of the SRS was to produce tritium and plutonium for the national nuclear weapons complex. Between 1953 and 1955, SRS brought five reactors and various support facilities into operation in support of its primary mission. Support facilities included two chemical separations plants, a heavy water extraction plant, a nuclear fuel and target fabrication facility, a tritium extraction facility and waste management facilities. With the declining need for a large nuclear weapons stockpile since the end of the Cold War, many SRS facilities no longer produce or process nuclear materials. All reactors were shut down by 1993. However, the SRS Tritium Extraction Facility continues to supply DOE with tritium. Additionally, operations at the K-Area Complex currently provide interim safe storage for much of DOE’s excess plutonium (Pu) and high enriched uranium, in a building which formerly housed K Reactor. As the SRS mission has changed, many surplus facilities are being dispositioned safely and economically. SRS has completed extensive decommissioning activities in D-Area, M-Area, P-Area, R-Area, and T-Area, with groundwater (GW) remediation ongoing. High-level waste tanks continue to be emptied and closed.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Defects and Mechanical Behavior of Plutonium [Slides]

Defects are important because they heavily influence material properties (e.g. strength, ductility, elasticity, conductivity, phase transformation temperatures (melting point), corrosion resistance, etc.). At LANL defects in plutonium are being characterized using many different methods (e.g. EXAFS, XRD, microscopy, RUS, DSC, dilatometry, density, etc.) My goal is to introduce a complimentary method of understanding defects in δ-Pu using the mechanical microscope concept. Using well-developed theories of first principles strengthening mechanisms (i.e. how defects influence strength) and carefully designed experiments, mechanical testing can compliment other defect characterization tools.

36 MATERIALS SCIENCE↗