Densities, surface tensions, and viscosities of molten high-silicon electrical steels with different silicon contents

Neubert, L.*; Bell, M. R.*; Yamamoto, Taisei*; Nishi, Tsuyoshi*; Yamano, Hidemasa; Ahrenhold, F.*; Volkova, O.*

Steel Research International, 96(5), p.202400237_1 - 202400237_8, 2025/05

https://doi.org/10.1002/srin.202400237

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.

Crystal structures of ReO under hydrostatic pressure; A Combined neutron, X-ray, Raman, and first-principles calculation study

Efthimiopoulos, I.*; Klotz, S.*; Kunc, K.*; Baptiste, B.*; Chauvigne, P.*; Hattori, Takanori

Physical Review B, 111(13), p.134103_1 - 134103_13, 2025/04

https://doi.org/10.1103/PhysRevB.111.134103

We present a comprehensive study of the high pressure behaviour of ReO using X-ray and neutron diffraction, Raman scattering and first-principles calculations to 15 GPa. We show that the ambient pressure structure converts at 0.7 GPa in a continuous phase transition directly to a cubic phase with space group and rhombohedral structures in this pressure range are an artifact due to an alteration of the sample by high-flux synchrotron X-ray radiation. The structural pressure dependence of the O samples are presented. The data shed light onto the unusual transition and densification mechanism due to progressive tilting of essentially rigid ReO octahedra.

High-pressure polymerization of phenol toward degree-4 carbon nanothread

Yang, X.*; Che, G.*; Wang, Y.*; Zhang, P.*; Tang, X.*; Lang, P.*; Gao, D.*; Wang, X.*; Wang, Y.*; Hattori, Takanori; et al.

Nano Letters, 25(3), p.1028 - 1035, 2025/01

https://doi.org/10.1021/acs.nanolett.4c04895

Saturated sp-carbon nanothreads (CNTh) have garnered significant interest due to their predicted high Young's modulus and thermal conductivity. While the incorporation of heteroatoms into the central ring has been shown to influence the formation of CNTh and yield chemically homogeneous products, the impact of pendant groups on the polymerization process remains underexplored. In this study, we investigate the pressure-induced polymerization of phenol, revealing two phase transitions occurring below 0.5 and 4 GPa. Above 20 GPa, phenol polymerizes into degree-4 CNThs featuring hydroxyl and carbonyl groups. Hydrogen transfer of hydroxyl groups was found to hinder the formation of degree-6 nanothreads. Our findings highlight the crucial role of the hydroxyl group in halting further intracolumn polymerization and offer valuable insights for future mechanism research and nanomaterial synthesis.

Solid-state Alder-ene reaction of 1-hexene under high pressure

Xu, J.*; Lang, P.*; Liang, S.*; Zhang, J.*; Fei, Y.*; Wang, Y.*; Gao, D.*; Hattori, Takanori; Abe, Jun*; Dong, X.*; et al.

Journal of Physical Chemistry Letters (Internet), p.2445 - 2451, 2025/00

https://doi.org/10.1021/acs.jpclett.4c03696

The Alder-ene reaction is a chemical reaction between an alkene with an allylic hydrogen, and it provides an efficient method to construct the C-C bond. Traditionally, this reaction requires catalysts, high temperatures, or photocatalysis. In this study, we reported a high-pressure-induced solid-state Alder-ene reaction of 1-hexene at room temperature without a catalyst. 1-Hexene crystallizes at 4.3 GPa and polymerizes at 18 GPa, forming olefins. By exploring gas chromatography-mass spectrometry, we discovered that 1-hexene generates dimeric products through the Alder-ene reaction under high pressures. The in situ neutron diffraction shows that the reaction process did not obey the topochemical rule. A six-membered ring transition state including one C-H bond and two alkene bonds was evidenced by the theoretical calculation, whose energy obviously decreased when compressed to 20 GPa. Our work offers a novel and promising method to realize the Alder-ene reaction at room temperature without a catalyst, expanding the application of this important reaction.

Data report of ROSA/LSTF experiment SB-PV-03; 0.2% pressure vessel bottom break LOCA with SG depressurization and gas inflow

Takeda, Takeshi

JAEA-Data/Code 2024-014, 76 Pages, 2024/12

JAEA-Data-Code-2024-014.pdf:4.0MB

An experiment denoted as SB-PV-03 was conducted on November 19, 2002 using the Large Scale Test Facility (LSTF) in the Rig of Safety Assessment-V (ROSA-V) Program. The ROSA/LSTF experiment SB-PV-03 simulated a 0.2% pressure vessel bottom small-break loss-of-coolant accident in a pressurized water reactor (PWR). The test assumptions included total failure of high pressure injection system of emergency core cooling system (ECCS) and noncondensable gas (nitrogen gas) inflow to the primary system from accumulator (ACC) tanks of ECCS. Secondary-side depressurization of both steam generators (SGs) as an accident management (AM) action to achieve the depressurization rate of 55 K/h in the primary system was initiated 10 min after the generation of a safety injection signal, and continued afterwards. Auxiliary feedwater injection into the secondary-side of both SGs was started for 30 min with some delay after the onset of the AM action. The AM action was effective on the primary depressurization until the ACC tanks began to discharge nitrogen gas into the primary system. The core liquid level recovered in oscillative manner because of intermittent coolant injection from the ACC system into both cold legs. Therefore, the core liquid level remained at a small drop. The pressure difference between the primary and SG secondary sides became larger after nitrogen gas ingress. Core uncovery occurred by core boil-off during reflux condensation in the SG U-tubes under nitrogen gas influx. When the maximum cladding surface temperature of simulated fuel rods exceeded the pre-determined value of 908 K, the core power was automatically reduced to protect the LSTF core. After the automatic core power reduction, coolant injection from low pressure injection (LPI) system of ECCS into both cold legs led to the whole core quench. After the continuous core cooling was confirmed through the actuation of the LPI system, the experiment was terminated.

Giant barocaloric effects in sodium hexafluorophosphate and hexafluoroarsenate

Zhang, Z.*; Hattori, Takanori; Song, R.*; Yu, D.*; Mole, R.*; Chen, J.*; He, L.*; Zhang, Z.*; Li, B.*

Journal of Applied Physics, 136(3), p.035105_1 - 035105_8, 2024/07

https://doi.org/10.1063/5.0211085

Solid-state refrigeration using barocaloric materials is environmentally friendly and highly efficient, making it a subject of global interest over the past decade. Here, we report giant barocaloric effects in sodium hexafluorophosphate (NaPF) and sodium hexafluoroarsenate (NaAsF) that both undergo a cubic-to-rhombohedral phase transition near room temperature. We have determined that the low-temperature phase structure of NaPF is a rhombohedral structure with space group R and NaAsF, i.e., F, E, and A. The phase transition temperature varies with pressure at a rate of dT/dP = 250 and 310 K/GPa for NaPF and NaAsF. The pressure-induced entropy changes of NaPF and NaAsF are determined to be around 45.2 and 35.6J kgK, respectively. The saturation driving pressure is about 40 MPa. The pressure-dependent neutron powder diffraction suggests that the barocaloric effects are related to the pressure-induced cubic-to-rhombohedral phase transitions.

Interaction of solute manganese and nickel atoms with dislocation loops in iron-based alloys irradiated with 2.8 MeV Fe ions at 400 C

Nguyen, B. V. C.*; Murakami, Kenta*; Chena, L.*; Phongsakorn, P. T.*; Chen, X.*; Hashimoto, Takashi; Hwang, T.*; Furusawa, Akinori; Suzuki, Tatsuya*

Nuclear Materials and Energy (Internet), 39, p.101639_1 - 101639_9, 2024/06

https://doi.org/10.1016/j.nme.2024.101639

Study on cavitation damage evolution influenced by input power

Wakui, Takashi; Takagishi, Yoichi*; Futakawa, Masatoshi

Zairyo, 73(6), p.520 - 526, 2024/06

https://doi.org/10.2472/jsms.73.520

Cavitation damage is one of crucial issues to predict the structural endurability of the mercury targets for highly intensive pulsed neutron sources. Based on the comparison with numerical simulation on the pit shape and results of the basic test, the cavitation bubble collapsing was assumed to be resulted in the micro jet with the impact velocity of 160-200 m/s, imposing then impact pressure of 3-4 GPa at the input power simulating the operation condition in the mercury targets. It was statistically understandable that cavitation damage evolution was proportional to 4th power of the input power approximately, as taking the aggressivity of cavitation bubbles, the distribution of the maximum diameter of grown bubbles and the space of distribution of bubbles in the mercury into account.

Anisotropic electrical conductivity changes in FeTiO structure transition under high pressure

Yamanaka, Takamitsu*; Nakamoto, Yuki*; Sakata, Masafumi*; Shimizu, Katsuya*; Hattori, Takanori

Physics and Chemistry of Minerals, 51(1), p.4_1 - 4_10, 2024/02

https://doi.org/10.1007/s00269-023-01261-6

Neutron and synchrotron X-ray diffraction and electric conductivity measurements of FeTiO ilmenite were performed under pressures. Ilmenite structure is retained up to 28 GPa. Structure analysis revealed that FeO and TiO are compressible and less compressible below 8 GPa, respectively. The resistivity is lowest along the Fe-Ti direction that has shortest interatomic distance among all the metal ion pairs. The resistivity in the direction normal to c-axis monotonically decreases with pressure, whereas that along c-axis shows hallow-shape with pressure. Maximum entropy analysis shows that electron configuration of Fe (3) is more strongly changed than Ti (3) under compression. The anisotropic electrical conductivity and non-uniform structure change of Fe-Ti interatomic distance can be explained by the possible spin transition from high-spin state to intermediate-spin state of Fe cation.