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Wireless Instrumented RB Experiment Preliminary Design and Analysis

The ability to deploy new nuclear fuels for current or future reactor concepts requires carefully designed experiments to generate data to support fuel qualification. Ideally these experiments would include state of-the-art sensing to maximize the amount of in situ data that can be collected during operation. Furthermore, advanced reactor systems can take advantage of integrated in-core sensing technologies to maximize fuel utilization, reduce unnecessary conservativism in design margins, and improve operator’s understanding of limiting peaking factors. Before any novel sensing technologies can be readily adopted for nuclear applications, they must first demonstrate acceptable performance in test reactors. This report summarizes the preliminary design and analysis of the most highly instrumented irradiation experiment ever performed in the removable beryllium (RB) positions of the High Flux Isotope Reactor (HFIR) at Oak Ridge National Laboratory (ORNL). The Wireless Instrumented RB Experiment 2021 (WIRE-21) will test a wide range of sensors including wireless sensors being developed by Westinghouse Electric Company (WEC) that could provide in situ measurements of peak fuel temperatures and fuel rod pressurization due to fission gas release. The ability to wirelessly transmit a signal through the fuel rod’s cladding is critical to improving fuel monitoring capabilities without requiring signal penetrations through the cladding pressure boundary, which would significantly impact fuel fabrication, handling, and operation. Other sensors that will be tested in WIRE-21 include an array of thermocouples, self-powered neutron detectors (SPNDs), and spatially distributed fiber-optic temperature sensors. More generally, WIRE-21 will establish a flexible irradiation vehicle design to allow accelerated, economical testing of advanced sensor technologies while leveraging the extremely high neutron flux that is available in HFIR. This report summarizes the mechanical design for WIRE-21, the experimental test matrix, initial neutronic and thermal design analyses, and the active monitoring and control system enhancements necessary to support testing of advanced sensor technologies. The containment for WIRE-21 is similar to previous RB irradiation vehicles but includes a few modifications, most notably the use of integrated compression seals to pass a larger number of sensor leads through the experiment’s pressure boundary. In addition to the sensor leads, inert gas lines are passed into the experiment to enable active temperature control and the ability to pneumatically actuate a bellows-driven pressure sensor. WIRE-21 is targeting temperatures (300–350°C) and neutron fluence levels (~10 22 n/cm 2 ) relevant to light water reactors (LWRs), but the flexible design of the experiment vehicle allows much higher operating temperatures (>1,100°C). Neutronic calculations determine the neutron flux conditions as well as the nuclear heating within the experiments. These results are used as inputs to detailed thermal finite element calculations, which are required to evaluate the complex, three-dimensional heat transfer that occurs within WEC’s wireless sensor enclosures. Initial results show that the temperatures of the sensors’ enclosures and the metal bellows can be operated near the temperature range of LWR coolants and cladding while simultaneously increasing the temperature of a surrogate fuel material to values in the range of 800–1200°C to simulate centerline fuel temperatures during LWR operation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Complex Disorder in Type-I Clathrates: Synthesis and Structural Characterization of A8GaxSn46−x (A = Rb, Cs; 6.9 < x < 7.5)

Exploratory studies in the systems Rb–Ga–Sn and Cs–Ga–Sn yielded the cubic type-I clathrates with refined compositions Rb8GaxSn46−x and Cs8GaxSn46−x (6.9 < x < 7.5). Nearly single-phase materials with good crystallinity were obtained from stoichiometric reactions of the elements. The structures were characterized by means of single-crystal X-ray diffraction methods. Both Rb8GaxSn46−x and Cs8GaxSn46−x represents cases, where a Group 13 element randomly substitutes a Group 14 element in the structure. The extent of Ga/Sn mixing is apparently governed by the drive of the system to achieve an optimal valence electron count, and hence, Rb8GaxSn46−x and Cs8GaxSn46−x (x ≈ 8) can be regarded as Zintl phases. This notion is supported by structure refinements on a multitude of single-crystal X-ray diffraction data, which also confirm that both types of cages in the cubic type-I structure are fully occupied by Rb and Cs atoms. The open-framework, comprised of 46 nodes per formula unit, adapts to the incorporation of nearly eight Ga atoms within the matrix of Sn, whereby small, short-range distortions result. The exact nature of these effects is still unclear, as so far, the structural variations could only be modeled as both positional and occupational disorder at one of three framework sites. Since vacancies in the structures of the binary type-I clathrates A8Sn46−x☐x (A = Rb, Cs; ☐ = missing Sn atom) are also known to cause local distortions, the latter were also synthesized with the same protocols used for the synthesis of A8GaxSn46−x and structurally re-analyzed. The results from the latter studies confirm that homogeneity issues abound, and that the final structures/compositions are an intricate function of the experimental conditions.

36 MATERIALS SCIENCE↗

Simulating single qubit RB

Single qubit RB is used to measure the error of gates via average gate fidelity. A single qubit RB program was made to calculate this. To filter out potential hardware issues, RB was executed through creating a simulator. Upon simulating both noisy and noise-less gates, we determined that there is a mix of hardware and program issues.

Anguiano, Efren↗

Materials Data on Rb(InAu2)2 by Materials Project

Rb(Au2In)2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent Au1- atoms. All Rb–Au bond lengths are 3.51 Å. Au1- is bonded in a 10-coordinate geometry to two equivalent Rb1+, four equivalent Au1-, and four equivalent In+1.50+ atoms. There are a spread of Au–Au bond distances ranging from 2.79–3.11 Å. There are a spread of Au–In bond distances ranging from 2.83–3.01 Å. In+1.50+ is bonded in a 8-coordinate geometry to eight equivalent Au1- atoms.

36 MATERIALS SCIENCE↗

Materials Data on Rb(WO3)6 by Materials Project

Rb(WO3)6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6 octahedra. All Rb–O bond lengths are 3.36 Å. There are two inequivalent W+5.83+ sites. In the first W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with two equivalent RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.92–1.97 Å. In the second W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with two equivalent RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.92–1.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W+5.83+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two W+5.83+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two W+5.83+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent W+5.83+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.83+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.83+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Rb(CoS)2 by Materials Project

Rb(CoS)2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Rb–S bond lengths are 3.41 Å. Co+1.50+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing CoS4 tetrahedra. All Co–S bond lengths are 2.22 Å. S2- is bonded in a 8-coordinate geometry to four equivalent Rb1+ and four equivalent Co+1.50+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Rb(WO3)3 by Materials Project

Rb(WO3)3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent O2- atoms to form RbO12 cuboctahedra that share edges with twelve equivalent WO6 octahedra and faces with two equivalent RbO12 cuboctahedra. All Rb–O bond lengths are 3.36 Å. W+5.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and edges with four equivalent RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–31°. There are a spread of W–O bond distances ranging from 1.94–1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Rb1+ and two equivalent W+5.67+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Rb(CoSe)2 by Materials Project

Rb(CoSe)2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All Rb–Se bond lengths are 3.52 Å. Co+1.50+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CoSe4 tetrahedra. All Co–Se bond lengths are 2.36 Å. Se2- is bonded in a 8-coordinate geometry to four equivalent Rb1+ and four equivalent Co+1.50+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Rb(WCl3)3 by Materials Project

Rb(WCl3)3 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent Cl1- atoms. All Rb–Cl bond lengths are 3.50 Å. W+2.67+ is bonded to five Cl1- atoms to form corner-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.41–2.50 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one W+2.67+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+2.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+2.67+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Rb(WO3)6 by Materials Project

Rb(WO3)6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6 octahedra. All Rb–O bond lengths are 3.36 Å. There are two inequivalent W+5.83+ sites. In the first W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with two equivalent RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.92–1.97 Å. In the second W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with two equivalent RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.92–1.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W+5.83+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two W+5.83+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two W+5.83+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent W+5.83+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.83+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.83+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Rb(ThSe3)2 by Materials Project

Rb(ThSe3)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Rb1+ is bonded to eight equivalent Se+1.50- atoms to form distorted face-sharing RbSe8 hexagonal bipyramids. All Rb–Se bond lengths are 3.59 Å. Th4+ is bonded in a 8-coordinate geometry to eight Se+1.50- atoms. There are a spread of Th–Se bond distances ranging from 2.99–3.02 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 4-coordinate geometry to two equivalent Rb1+, two equivalent Th4+, and two equivalent Se+1.50- atoms. There are one shorter (2.75 Å) and one longer (2.84 Å) Se–Se bond lengths. In the second Se+1.50- site, Se+1.50- is bonded to four equivalent Th4+ atoms to form a mixture of distorted edge and corner-sharing SeTh4 tetrahedra.

36 MATERIALS SCIENCE↗

Materials Data on Rb(SbSe2)2 by Materials Project

Rb(SbSe2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Se+1.75- atoms. There are a spread of Rb–Se bond distances ranging from 3.53–4.08 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se+1.75- atoms to form distorted edge-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.59–3.35 Å. In the second Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se+1.75- atoms. There are a spread of Sb–Se bond distances ranging from 2.62–3.18 Å. There are four inequivalent Se+1.75- sites. In the first Se+1.75- site, Se+1.75- is bonded to one Rb1+ and three Sb3+ atoms to form distorted edge-sharing SeRbSb3 trigonal pyramids. In the second Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two Sb3+ atoms. In the third Se+1.75- site, Se+1.75- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Sb3+ atom. In the fourth Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Sb3+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Rb(Cr5Te8)3 by Materials Project

Rb(Cr5Te8)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to ten Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.83–4.06 Å. There are eight inequivalent Cr+3.13+ sites. In the first Cr+3.13+ site, Cr+3.13+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–Te bond distances ranging from 2.68–2.86 Å. In the second Cr+3.13+ site, Cr+3.13+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–Te bond distances ranging from 2.68–2.86 Å. In the third Cr+3.13+ site, Cr+3.13+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–Te bond distances ranging from 2.68–2.86 Å. In the fourth Cr+3.13+ site, Cr+3.13+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Te bond distances ranging from 2.70–2.83 Å. In the fifth Cr+3.13+ site, Cr+3.13+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Te bond distances ranging from 2.68–2.81 Å. In the sixth Cr+3.13+ site, Cr+3.13+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Te bond distances ranging from 2.69–2.82 Å. In the seventh Cr+3.13+ site, Cr+3.13+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–Te bond distances ranging from 2.73–2.75 Å. In the eighth Cr+3.13+ site, Cr+3.13+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.73 Å) and four longer (2.74 Å) Cr–Te bond lengths. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Cr+3.13+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to one Rb1+ and four Cr+3.13+ atoms. In the third Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Cr+3.13+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Cr+3.13+ atoms. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Cr+3.13+ atoms. In the sixth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Cr+3.13+ atoms. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to one Rb1+ and three Cr+3.13+ atoms. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to one Rb1+ and three Cr+3.13+ atoms. In the ninth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cr+3.13+ atoms. In the tenth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and three Cr+3.13+ atoms. In the eleventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cr+3.13+ atoms. In the twelfth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and three Cr+3.13+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Rb(SiPt)4 by Materials Project

Rb(PtSi)4 crystallizes in the tetragonal I4 space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent Pt+0.25- atoms. There are four shorter (3.31 Å) and four longer (3.44 Å) Rb–Pt bond lengths. Pt+0.25- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and five equivalent Si atoms. There are a spread of Pt–Si bond distances ranging from 2.42–2.57 Å. Si is bonded in a 5-coordinate geometry to five equivalent Pt+0.25- atoms.

36 MATERIALS SCIENCE↗

Materials Data on Rb(CoP)2 by Materials Project

Rb(CoP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Rb–P bond lengths are 3.48 Å. Co+2.50+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing CoP4 tetrahedra. All Co–P bond lengths are 2.20 Å. P3- is bonded in a 8-coordinate geometry to four equivalent Rb1+ and four equivalent Co+2.50+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Rb(GeAs)3 by Materials Project

Rb(GeAs)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Rb–As bond distances ranging from 3.46–3.93 Å. There are three inequivalent Ge+2.67+ sites. In the first Ge+2.67+ site, Ge+2.67+ is bonded to four As3- atoms to form corner-sharing GeAs4 tetrahedra. There are a spread of Ge–As bond distances ranging from 2.45–2.50 Å. In the second Ge+2.67+ site, Ge+2.67+ is bonded in a distorted trigonal non-coplanar geometry to three As3- atoms. There are one shorter (2.52 Å) and two longer (2.53 Å) Ge–As bond lengths. In the third Ge+2.67+ site, Ge+2.67+ is bonded in a water-like geometry to two equivalent As3- atoms. Both Ge–As bond lengths are 2.56 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent Rb1+ and three Ge+2.67+ atoms to form distorted AsRb3Ge3 octahedra that share corners with two equivalent AsRb2Ge3 square pyramids, edges with four equivalent AsRb3Ge3 octahedra, and edges with three equivalent AsRb2Ge3 square pyramids. In the second As3- site, As3- is bonded to two equivalent Rb1+ and three Ge+2.67+ atoms to form distorted AsRb2Ge3 square pyramids that share corners with two equivalent AsRb3Ge3 octahedra, edges with three equivalent AsRb3Ge3 octahedra, and edges with two equivalent AsRb2Ge3 square pyramids. The corner-sharing octahedral tilt angles are 18°. In the third As3- site, As3- is bonded in a rectangular see-saw-like geometry to one Rb1+ and three Ge+2.67+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Rb(AsRu)2 by Materials Project

Rb(RuAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Rb–As bond lengths are 3.65 Å. Ru+2.50+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing RuAs4 tetrahedra. All Ru–As bond lengths are 2.44 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Rb1+ and four equivalent Ru+2.50+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Rb(PRu)2 by Materials Project

Rb(RuP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All Rb–P bond lengths are 3.62 Å. Ru+2.50+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing RuP4 tetrahedra. All Ru–P bond lengths are 2.32 Å. P3- is bonded in a 8-coordinate geometry to four equivalent Rb1+ and four equivalent Ru+2.50+ atoms.

36 MATERIALS SCIENCE↗