Synthesis of BaSiH hydridosilicate at high pressures; A Bridge to BaSiH polyhydride

Beyer, D. C.*; Spektor, K.*; Vekilova, O. Y.*; Grins, J.*; Barros Brant Carvalho, P. H.*; Leinbach, L. J.*; Sannemo-Targama, M.*; Bhat, S.*; Baran, V.*; Etter, M.*; et al.

ACS Omega (Internet), 10(15), p.15029 - 15035, 2025/04

https://doi.org/10.1021/acsomega.4c10502

Hydridosilicates featuring SiH octahedral moieties represent a rather new class of compounds with potential properties relating to hydrogen storage and hydride ion conductivity. Here, we report on the new representative BaSiH obtained from reacting the Zintl phase hydride BaSiH with H fluid at pressures above 4 GPa and subsequent decompression to ambient pressure. It consists of complex SiH ions, which are octahedrally coordinated by Ba counterions. The arrangement of Ba and Si atoms deviates only slightly from an ideal fcc NaCl structure. IR and Raman spectroscopy showed SiH bending and stretching modes in the ranges 800-1200 and 1400-1800 cm, respectively. BaSiH is thermally stable up to 95C above which decomposition into BaH and Si takes place. DFT calculations indicated a direct band gap of 2.5 eV. The discovery of BaSiH consolidates the compound class of hydridosilicates, accessible from hydrogenations of silicides at gigapascal pressures (10 GPa). The structural properties of BaSiH suggest that it presents an intermediate (or precursor) for further hydrogenation at considerably higher pressures to the predicted superconducting polyhydride BaSiH.

Neutron diffraction; A Primer

Dronskowski, R.*; Brckel, T.*; Kohlmann, H.*; Avdeev, M.*; Houben, A.*; Meven, M.*; Hofmann, M.*; Kamiyama, Takashi*; Zobel, M.*; Schweika, W.*; et al.

Zeitschrift fr Kristallographie; Crystalline Materials, 239(5-6), p.139 - 166, 2024/06

https://doi.org/10.1515/zkri-2024-0001

Because of the neutron's special properties, neutron diffraction may be considered one of the most powerful techniques for structure determination of crystalline and related matter. Neutrons can be released from nuclear fission, from spallation processes, and also from low-energy nuclear reactions, and they can then be used in powder, time-of-flight, texture, single crystal, and other techniques, all of which are perfectly suited to clarify crystal and magnetic structures. With high neutron flux and sufficient brilliance, neutron diffraction also excels for diffuse scattering, for in situ and operando studies as well as for high-pressure experiments of today's materials. In this primer, we summarize the current state of neutron diffraction (and how it came to be), but also look at recent advances and new ideas, e.g., the design of new instruments, and what follows from that.

Validation of the Be ground-state molecular structure using Be()He triple differential reaction cross-section measurements

Li, P. J.*; Beaumel, D.*; Lee, J.*; Assi, M.*; Chen, S.*; Franchoo, S.*; Gibelin, J.*; Hammache, F.*; Harada, T.*; Kanada-En'yo, Yoshiko*; et al.

Physical Review Letters, 131(21), p.212501_1 - 212501_7, 2023/11

https://doi.org/10.1103/PhysRevLett.131.212501

The cluster structure of the neutron-rich isotope Be has been probed via the () reaction. The triple differential cross-section was extracted and compared to distorted-wave impulse approximation reaction calculations performed in a microscopic framework using the Tohsaki-Horiuchi-Schuck-Rpke wave function and the wave function deduced from Antisymmetrized Molecular Dynamics calculations. The remarkable agreement between calculated and measured cross-sections in both shape and magnitude validates the description of the Be ground-state as a rather compact nuclear molecule.

First observation of O

Kondo, Yosuke*; Achouri, N. L.*; Al Falou, H.*; Atar, L.*; Aumann, T.*; Baba, Hidetada*; Boretzky, K.*; Caesar, C.*; Calvet, D.*; Chae, H.*; et al.

Nature, 620(7976), p.965 - 970, 2023/08

https://doi.org/10.1038/s41586-023-06352-6

no abstracts in English

Level structures of Ca cast doubt on a doubly magic Ca

Chen, S.*; Browne, F.*; Doornenbal, P.*; Lee, J.*; Obertelli, A.*; Tsunoda, Yusuke*; Otsuka, Takaharu*; Chazono, Yoshiki*; Hagen, G.*; Holt, J. D.*; et al.

Physics Letters B, 843, p.138025_1 - 138025_7, 2023/08

https://doi.org/10.1016/j.physletb.2023.138025

Gamma decays were observed in Ca and Ca following quasi-free one-proton knockout reactions from Sc. For Ca, a ray transition was measured to be 1456(12) keV, while for Ca an indication for a transition was observed at 1115(34) keV. Both transitions were tentatively assigned as the decays. A shell-model calculation in a wide model space with a marginally modified effective nucleon-nucleon interaction depicts excellent agreement with experiment for level energies, two-neutron separation energies, and reaction cross sections, corroborating the formation of a new nuclear shell above the N = 34 shell. Its constituents, the and orbitals, are almost degenerate. This degeneracy precludes the possibility for a doubly magic Ca and potentially drives the dripline of Ca isotopes to Ca or even beyond.

Laser-induced creation of antiferromagnetic 180-degree domains in NiO/Pt bilayers

Meer, H.*; Wust, S.*; Schmitt, C.*; Herrgen, P.*; Fuhrmann, F.*; Hirtle, S.*; Bednarz, B.*; Rajan, A.*; Ramos, R.*; Nio, M. A.*; et al.

Advanced Functional Materials, 33(21), p.2213536_1 - 2213536_6, 2023/05

https://doi.org/10.1002/adfm.202213536

"Southwestern" boundary of the island of inversion; First study of low-lying bound excited states in V and V

Elekes, Z.*; Juhsz, M. M.*; Sohler, D.*; Sieja, K.*; Yoshida, Kazuki; Ogata, Kazuyuki*; Doornenbal, P.*; Obertelli, A.*; Achouri, N. L.*; Baba, Hidetada*; et al.

Physical Review C, 106(6), p.064321_1 - 064321_10, 2022/12

https://doi.org/10.1103/PhysRevC.106.064321

The low-lying level structure of V and V was investigated for the first time. The neutron knockout reaction and inelastic proton scattering were applied for V while the neutron knock-out reaction provided the data for V. Four and five new transitions were determined for V and V, respectively. Based on the comparison to our shell-model calculations using the Lenzi-Nowacki-Poves-Sieja (LNPS) interaction, three of the observed rays for each isotope could be placed in the level scheme and assigned to the decay of the first 11/2 and 9/2 levels. The (,) excitation cross sections for V were analyzed by the coupled-channels formalism assuming quadrupole plus hexadecapole deformations. Due to the role of the hexadecapole deformation, V could not be unambiguously placed on the island of inversion.

Intercomparison of radiation damage calculations in target materials at proton accelerator facilities using various Monte Carlo particle transport codes

Iwamoto, Yosuke; elik, Y.*; Cerutti, F.*; Froeschl, R.*; Lorenzon, T.*; Mokhov, N.*; Pujol, F. S.*; Vlachoudis, V.*; Yao, L.

Proceedings of 15th Workshop on Shielding aspects of Accelerators, Targets, and Irradiation Facilities (SATIF-15) (Internet), p.25 - 34, 2022/09

Secondary particles produced by irradiating a target with a proton beam from a proton accelerator are widely used in the fields of physics research. In the design of proton accelerator facilities, it is necessary to calculate DPA, energy deposition, particle fluence, etc., related to the radiation damage dose to the target using Monte Carlo (MC) particle transport codes such as FLUKA, MARS, MCNP, and PHITS. Therefore, it is important to intercompare and verify the results of damage calculations using these MC codes. In this study, using these MC codes, we calculate damage dose with four sources: (1) a neutron source that irradiates a beryllium target with 30 MeV protons, (2) a spallation neutron source at LANL that injects 800 MeV protons into a tungsten target, (3) a neutrino source at J-PARC that injects 30 GeV protons into a graphite target, (4) an antiproton source at FNAL, which injects 120 GeV protons into a copper target, and compare the calculation results with each MC code.

A First glimpse at the shell structure beyond Ca; Spectroscopy of K, Ca, and Ca

Koiwai, Takuma*; Wimmer, K.*; Doornenbal, P.*; Obertelli, A.*; Barbieri, C.*; Duguet, T.*; Holt, J. D.*; Miyagi, Takayuki*; Navrtil, P.*; Ogata, Kazuyuki*; et al.

Physics Letters B, 827, p.136953_1 - 136953_7, 2022/04

AA2021-0775.pdf:0.62MB

https://doi.org/10.1016/j.physletb.2022.136953

no abstracts in English

Chemical characterization of a volatile dubnium compound, DbOCl

Chiera, N. M.*; Sato, Tetsuya; Eichler, R.*; Tomitsuka, Tomohiro; Asai, Masato; Adachi, Sadia*; Dressler, R.*; Hirose, Kentaro; Inoue, Hiroki*; Ito, Yuta; et al.

Angewandte Chemie; International Edition, 60(33), p.17871 - 17874, 2021/08

https://doi.org/10.1002/anie.202102808

The formation and the chemical characterization of single atoms of dubnium (Db, element 105), in the form of its volatile oxychloride, was investigated using the on-line gas phase chromatography technique, in the temperature range 350 - 600 C. Under the exact same chemical conditions, comparative studies with the lighter homologs of group-5 in the Periodic Table clearly indicate the volatility sequence being NbOCl TaOCl DbOCl. From the obtained experimental results, thermochemical data for DbOCl were derived. The present study delivers reliable experimental information for theoretical calculations on the chemical properties of transactinides.