Dissolution behavior of UO, FeUO, and UO-Zr-stainless steel system samples generated in an oxidative atmosphere in the presence of malonic acid

Tonna, Ryutaro*; Sasaki, Takayuki*; Okamoto, Yoshihiro; Kobayashi, Taishi*

Journal of Nuclear Materials, 605, p.155561_1 - 155561_9, 2025/02

https://doi.org/10.1016/j.jnucmat.2024.155561

Pulsed muon facility of J-PARC MUSE

Shimomura, Koichiro*; Koda, Akihiro*; Pant, A. D.*; Sunagawa, Hikaru*; Fujimori, Hiroshi*; Umegaki, Izumi*; Nakamura, Jumpei*; Fujihara, Masayoshi; Tampo, Motonobu*; Kawamura, Naritoshi*; et al.

Interactions (Internet), 245(1), p.31_1 - 31_6, 2024/12

https://doi.org/10.1007/s10751-024-01863-8

Self-learning path integral hybrid Monte Carlo with mixed and machine learning potentials for modeling nuclear quantum effects in water

Thomsen, B.; Nagai, Yuki*; Kobayashi, Keita; Hamada, Ikutaro*; Shiga, Motoyuki

Journal of Chemical Physics, 161(20), p.204109_1 - 204109_18, 2024/11

https://doi.org/10.1063/5.0230464

We introduce the self-learning path integral hybrid Monte Carlo with mixed and machine learning potentials (SL-PIHMC-MIX) method which allows the application of hybrid Monte Carlo for both path integrals and for larger system sizes. The method shows savings of an order of magnitude with respect to the number of DFT calculations needed to calculate and converge the structure of room temperature water when using SL-PIHMC-MIX over ab initio path integral molecular dynamics (PIMD).

Dissolution of zirconium-cerium oxide solid solution in an aqueous system

Kobayashi, Taishi*; Sato, Yutaro*; Tonna, Ryutaro*; Matsumura, Daiju; Sasaki, Takayuki*; Ikeda, Atsushi

Dalton Transactions (Internet), 53(46), p.18616 - 18628, 2024/10

https://doi.org/10.1039/D4DT02272F

Multi-modal 3D image-based simulation of hydrogen embrittlement crack initiation in Al-Zn-Mg alloy

Higa, Ryota*; Fujihara, Hiro*; Toda, Hiroyuki*; Kobayashi, Masakazu*; Ebihara, Kenichi; Takeuchi, Akihisa*

Materials Transactions, 65(8), p.899 - 906, 2024/08

https://doi.org/10.2320/matertrans.MT-L2024007

It is indispensable to suppress hydrogen embrittlement (HE) to develop the strength of the Al-Zn-Mg alloy. Because intergranular fracture (IGF) is mainly observed when HE occurs in the alloy, we need to understand the IGF initiation to suppress HE. In the present study, we investigated the stress, strain, and H concentration, which influence the IGF initiation, in actual fractured regions by simulation of a crystal plasticity finite element method and H diffusion analysis in a 3D image-based model, which was created based on 3D polycrystalline microstructure data obtained from X-ray imaging technique. Combining the simulation and in-situ observation of the tensile test sample by X-ray CT, we examined the stress, strain, and H concentration, and discussed the IG crack initiation condition. As a result, it is revealed that stress normal to grain boundary induced by crystal plasticity dominates IG crack initiation while the accumulation of H due to stress has little impact on it.

Molecular geochemistry of radium; A key to understanding cation adsorption reaction on clay minerals

Yamaguchi, Akiko; Kurihara, Yuichi*; Nagata, Kojiro*; Tanaka, Kazuya; Higaki, Shogo*; Kobayashi, Toru; Tanida, Hajime; Ohara, Yoshiyuki*; Yokoyama, Keiichi; Yaita, Tsuyoshi; et al.

Journal of Colloid and Interface Science, 661, p.317 - 332, 2024/05

https://doi.org/10.1016/j.jcis.2024.01.120

no abstracts in English

High sensitivity of a future search for effects of -odd/-odd interactions on the 0.75 eV -wave resonance in + forward transmission determined using a pulsed neutron beam

Nakabe, Rintaro*; Auton, C. J.*; Endo, Shunsuke; Fujioka, Hiroyuki*; Gudkov, V.*; Hirota, Katsuya*; Ide, Ikuo*; Ino, Takashi*; Ishikado, Motoyuki*; Kambara, Wataru*; et al.

Physical Review C, 109(4), p.L041602_1 - L041602_4, 2024/04

https://doi.org/10.1103/PhysRevC.109.L041602

Assessment of hydrogen embrittlement behavior in Al-Zn-Mg alloy through multi-modal 3D image-based simulation

Fujihara, Hiro*; Toda, Hiroyuki*; Ebihara, Kenichi; Kobayashi, Masakazu*; Mayama, Tsuyoshi*; Hirayama, Kyosuke*; Shimizu, Kazuyuki*; Takeuchi, Akihisa*; Uesugi, Masayuki*

International Journal of Plasticity, 174, p.103897_1 - 103897_22, 2024/03

https://doi.org/10.1016/j.ijplas.2024.103897

Hydrogen(H) embrittlement in high-strength aluminum(Al) alloys is a crucial problem. H accumulation at the interface of precipitates in Al alloy is considered to cause embrittlement. However, there is no quantitative knowledge regarding the interaction between H distribution and stress field near cracks. In this study, using a multi-modal three-dimensional image-based simulation combining the crystal plasticity finite element method and H diffusion analysis, we tried to capture the stress distribution near the crack, its influence on the H distribution, and the probability of crack initiation in the experimental condition. As a result, it was found that grain boundary cracks transition to quasi-cleavage cracks in the region where the cohesive energy of the semi-coherent interface of MgZn precipitates decreases due to H accumulation near the tip. We believe the present simulation method successfully bridges nanoscale delamination and macroscale brittle fracture.

Dissolution behavior and aging of iron-uranium oxide

Tonna, Ryutaro*; Sasaki, Takayuki*; Okamoto, Yoshihiro; Kobayashi, Taishi*; Akiyama, Daisuke*; Kirishima, Akira*; Sato, Nobuaki*

Journal of Nuclear Materials, 589, p.154862_1 - 154862_10, 2024/02

https://doi.org/10.1016/j.jnucmat.2023.154862

The dissolution behavior of FeUO compounds formed by a high-temperature reaction of UO with iron, a stainless-steel component of reactor structural materials, was investigated under atmospheric conditions. The compounds were prepared in an electric furnace using UO and FeO as starting materials, and their solid states were analyzed using X-ray diffraction, scanning electron microscopy energy dispersive X-ray spectroscopy, and X-ray absorption fine structure spectroscopy. The concentration of nuclides dissolved in water was examined by performing static leaching tests of FeUO compounds for up to three months. A redox reaction was proposed to occur between trivalent Fe and pentavalent U ions in the early stage of FeUO dissolution. It was thermodynamically deduced that the reduced divalent Fe ion was finally oxidized into a trivalent ion in the presence of dissolved oxygen, and iron hydroxide limited the solubility of Fe. Meanwhile, the concentration of hexavalent U (i.e., uranyl ion) was limited owing to the presence of secondary minerals such as metaschoepite and sodium uranate and subsequently decreased, possibly owing to sorption on Fe oxides, for example. The concentrations of multivalent ions of fission products, such as Ru and Ce, also decreased, likely for the reason above. By contrast, the concentration of soluble Cs ions did not decrease. The validity of this interpretation was supported by comparing the results with the dissolution behavior of a reference sample (Fe-free UO).

Slightly hydrogen-ordered state of ice IV evidenced by neutron diffraction

Kobayashi, Hiroki*; Komatsu, Kazuki*; Ito, Hayate*; Machida, Shinichi*; Hattori, Takanori; Kagi, Hiroyuki*

Journal of Physical Chemistry Letters (Internet), 14(47), p.10664 - 10669, 2023/11

https://doi.org/10.1021/acs.jpclett.3c02563

Ice IV is a metastable high-pressure phase of ice in which the water molecules exhibit orientational disorder. Although orientational ordering is commonly observed for other ice phases, it has not been reported for ice IV. We conducted powder neutron diffraction experiments for DCl-doped DO ice IV to investigate hydrogen ordering in ice IV. We found abrupt changes in the temperature derivative of unit cell volume, dV/dT, at about 120 K, and revealed their slightly ordered structure at low temperatures based on the Rietveld method. The occupancy of the D1 site deviates from 0.5; it increased when samples were cooled at higher pressures and reached 0.282(5) at 2.38 GPa, 58 K. Our results evidence the presence of a low-symmetry hydrogen-ordered state corresponding to ice IV. It seems, however, difficult to experimentally access the completely ordered phase corresponding to ice IV by slow cooling at high pressure.