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Kobayashi, Keita; Nakamura, Hiroki; Itakura, Mitsuhiro
Materialia, 48, p.102823_1 - 102823_8, 2026/08
Uranium dioxide (UO
) is a prototypical nuclear fuel material, yet predicting its thermophysical properties across a wide temperature range remains challenging. One factor contributing to this difficulty is the complex magnetic ordering at low temperatures, where spin-orbit coupling produces strong coupling between spin and lattice degrees of freedom. Here, we develop a spin neural network potential that explicitly incorporates spin degrees of freedom together with spin-orbit coupling to describe the magnetic states of UO. Machine-learning molecular dynamics simulations with spin dynamics successfully capture the antiferromagnetic-paramagnetic transition. The obtained transition temperature is of the same order of magnitude as that observed in experiments, indicating that machine-learning potentials can enable large-scale spin-lattice simulations of actinide oxides and provide a practical approach for predictive modeling of complex magnetic materials.
Kobayashi, Hiroki*; Komatsu, Kazuki*; Ito, Hayate*; Machida, Shinichi*; Hattori, Takanori; Kagi, Hiroyuki*
Journal of Physical Chemistry C, 130(25), p.8795 - 8805, 2026/06
Times Cited Count：0 Percentile：0.00(Chemistry, Physical)Ice IV, a metastable high-pressure phase of ice, rarely crystallizes from water and has therefore been called by a nickname, "will-o'-the-wisp," a tentative, ghostly form of ice. Here we report by experiments using water-in-oil emulsions that liquid water reproducibly and selectively crystallizes into ice IV at the homogeneous nucleation temperature (
) at pressures between 0.45 and 1.1 GPa. By tracking pressure-induced melting of ice Ih and immediate recrystallization, we show that liquid water preferentially crystallizes into ice IV even below . Thanks to high hydrostaticity and suppressed crystal growth in emulsified ice samples, reliable structure analyses for both ice IV and its potentially hydrogen-ordered state were achieved by neutron diffraction. The achievable degree of ordering in experiments was extremely low and nearly independent of the crystallization methods.
Takano, Masahiro*; Kagi, Hiroyuki*; Mori, Yuichiro*; Kobayashi, Hiroki*; Aoki, Katsutoshi*; Takahashi, Yoshio*; Ijichi, Yuta*; Kakizawa, Sho*; Tsujino, Noriyoshi*; Higo, Yuji*; et al.
ACS Earth and Space Chemistry (Internet), 10(4), p.1047 - 1061, 2026/04
Times Cited Count：1 Percentile：0.00(Chemistry, Multidisciplinary)Iron monosulfide (FeS) is an important sulfide phase in planetary materials and has been proposed as a potential host of hydrogen in planetary interiors. However, hydrogen solubility in FeS at high pressure and temperature remains debated. In this study, hydrogen incorporation in the NiAs-type FeS phase (FeS V) was reexamined using synchrotron X-ray absorption spectroscopy, in situ X-ray and neutron diffraction, and first-principles calculations. The experimental results indicate that the volume expansion observed under hydrogen-saturated conditions is explained by the reduction of Fe
to Fe
and a decrease in the 
value of Fe-deficient Fe
S, rather than hydrogen incorporation into the lattice. These results suggest that hydrogen incorporation in FeS is extremely limited, with an upper bound of approximately 200 ppm up to 30 GPa.
Tsubone, Misora*; Shimotsuma, Yasuhiko*; Kono, Yoshio*; Kakizawa, Sho*; Yamada, Hiroki*; Kobayashi, Keita; Shimizu, Masahiro*; Miura, Kiyotaka*
NPG Asia Materials, 18, p.15_1 - 15_16, 2026/04
Times Cited Count：0 Percentile：0.00(Materials Science, Multidisciplinary)Silica glass exhibits diverse structural configurations accompanied with densification under varying temperature and pressure conditions; these factors significantly influence its optical properties, such as the refractive index. However, the fundamental structural mechanisms underlying the optical properties change induced by high pressure treatment and femtosecond laser direct writing remain poorly understood. Herein, we report the similarities and differences in the optical responses of densified silica glass induced by these two methods. The most significant difference is that the laser-irradiated region evolves toward a glass structure characteristic of a high fictive temperature by incorporating non-bridging oxygen defects associated with edge-sharing SiO
tetrahedra, which induces distinctly different photoluminescence behaviors compared to high pressure treatment.
H
studied by 
Fe nuclear resonant inelastic scatteringKawachi, Shiro*; Hiraka, Haruhiro*; Yamaura, Junichi*; Iimura, Soshi*; Nakamura, Hiroki; Tsutsui, Satoshi*; Yoda, Yoshitaka*; Machida, Masahiko; Hosono, Hideo*; Kobayashi, Hisao*
Physical Review B, 113(2), p.024519_1 - 024519_7, 2026/01
Times Cited Count：0 Percentile：0.00(Materials Science, Multidisciplinary)To investigate the phonon dynamics of iron in the heavily hydride-ion-substituted region of LaFeAsOH (
), Fe nuclear resonant inelastic scattering measurements were performed over a wide temperature range from 5 to 300 K on two polycrystalline samples with 
and 0.51, which exhibit superconducting and antiferromagnetic ground states, respectively. The resulting inelastic scattering spectra revealed distinct differences between the two compositions. The Fe phonon density of states (PDOS) exhibits a pronounced peak at 15 meV for , whereas this peak is absent in 
. Density functional theory calculations support the interpretation that the PDOS peak at 15 meV is associated with the optical vibrational modes of Fe atoms along the nearest-neighbor direction, mediated by As atoms. The calculations further suggest that the suppression of the PDOS peak at 15 meV for originates from in-plane electronic inequivalence. These findings suggest that signatures of electronic nematicity may persist over a wide temperature range in the composition, which exhibits magnetic and structural order, whereas such signatures are almost absent in the superconducting composition.
Liu, Y.*; Otani, Masashi*; Miyao, Tomoaki*; Nakazawa, Yuga*; Shibata, Takanori*; Nammo, Kesao*; Fang, Z.*; Futatsukawa, Kenta*; Fukui, Yuji*; Mizobata, Satoshi*; et al.
Proceedings of 16th International Particle Accelerator Conference (IPAC25) (Internet), p.855 - 857, 2025/11
Kobayashi, Keita; Nakamura, Hiroki; Okumura, Masahiko; Itakura, Mitsuhiro; Machida, Masahiko
Journal of Chemical Physics, 162(24), p.244508_1 - 244508_11, 2025/06
Times Cited Count：2 Percentile：33.14(Chemistry, Physical)The specific heat anomaly in (anti-)fluorite structures was analyzed using machine learning molecular dynamics (MLMD) methods. By employing the Farthest Point Sampling method and the Bootstrap method, first-principles training data were efficiently generated, and machine learning potentials were created for thorium dioxide (fluorite structure) and lithium oxide (anti-fluorite structure). As a result, the MLMD method accurately reproduced the reported thermal properties of thorium dioxide and lithium oxide. These materials exhibit a specific heat anomaly at high temperatures due to sublattice disordering. However, the details are complex and not fully understood. In this study, by applying a local order parameter methodology, which has been used in the analysis of liquid-liquid phase transitions, we revealed that the anomalous specific heat in (anti-)fluorite structures can be interpreted as a consequence of local symmetry breaking.
Kobayashi, Fuminori; Kamiya, Junichiro; Takahashi, Hiroki; Suzuki, Yasuo*; Tasaki, Ryuta*
JAEA-Technology 2024-007, 28 Pages, 2024/07
JAEA-Technology-2024-007.pdf:2.52MB
In J-PARC LINAC, the vacuum system is in place to maintain an ultra-high vacuum in the beam transport line (LINAC to 3GeV RCS beam transportation line: L3BT) between the LINAC to the 3GeV synchrotron. The vacuum system is installed in the LINAC and L3BT buildings and consists of vacuum pumps, vacuum gauges, beam line gate valves (BLGVs), and other vacuum. In existing vacuum systems, vacuum equipment is controlled independently for each area, and vacuum equipment can be operated regardless of the status of adjacent areas. This makes it impossible to eliminate erroneous operation due to human error. In addition, when a vacuum deterioration occurs in the beam transport line, the vacuum deterioration ILK signal is transmitted to the BLGV relay unit via the MPS transmission signal, which causes the BLGVs to be forcibly closed. Because the ILK signal transmission range extends to all BLGVs in the L3BT, however, BLGVs in areas unaffected by vacuum deterioration are also forced to close. This could cause problems such as unnecessary open/close operations leading to more frequent maintenance cycles of the BLGVs. In addition, since the BLGV is operated using the MPS signal path, maintenance of the vacuum control system requires work involving the MPS signal path, making it difficult to maintain the vacuum control system alone and making the work complicated. To solve these problems, it is necessary to improve maintainability by separating the signal paths and automatically controlling BLGV separately. Therefore, the vacuum control system was modified and constructed with the aim of realizing a control system that takes into account the safety and efficient maintenance and operation of the L3BT vacuum system. This report summarizes the development and use of the L3BT vacuum system control system.
O ice observed by neutron diffractionKomatsu, Kazuki*; Hattori, Takanori; Klotz, S.*; Machida, Shinichi*; Yamashita, Keishiro*; Ito, Hayate*; Kobayashi, Hiroki*; Irifune, Tetsuo*; Shimmei, Toru*; Sano, Asami; et al.
Nature Communications (Internet), 15, p.5100_1 - 5100_7, 2024/06
Times Cited Count：26 Percentile：85.72(Multidisciplinary Sciences)Hydrogen bond symmetrisation is the phenomenon where a hydrogen atom is located at the centre of a hydrogen bond. Theoretical studies predict that hydrogen bonds in ice VII eventually undergo symmetrisation upon increasing pressure, involving nuclear quantum effect with significant isotope effect and drastic changes in the elastic properties through several intermediate states with varying hydrogen distribution. Despite numerous experimental studies conducted, the location of hydrogen and hence the transition pressures reported up to date remain inconsistent. Here we report the atomic distribution of deuterium in DO ice using neutron diffraction above 100 GPa and observe for the first time the transition from a bimodal to a unimodal distribution of deuterium at around 80 GPa. At the transition pressure, a significant narrowing of the peak widths of 110 was also observed, attributed to the structural relaxation by the change of elastic properties.
Linh, B. D.*; Corsi, A.*; Gillibert, A.*; Obertelli, A.*; Doornenbal, P.*; Barbieri, C.*; Duguet, T.*; G
mez-Ramos, M.*; Holt, J. D.*; Hu, B. S.*; et al.
Physical Review C, 109(3), p.034312_1 - 034312_15, 2024/03
Times Cited Count：6 Percentile：78.06(Physics, Nuclear)no abstracts in English
neutron diffractionKobayashi, Hiroki*; Komatsu, Kazuki*; Ito, Hayate*; Machida, Shinichi*; Hattori, Takanori; Kagi, Hiroyuki*
Journal of Physical Chemistry Letters (Internet), 14(47), p.10664 - 10669, 2023/11
Times Cited Count：5 Percentile：40.61(Chemistry, Physical)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.
Kobayashi, Keita; Okumura, Masahiko; Nakamura, Hiroki; Itakura, Mitsuhiro; Machida, Masahiko; Urata, Shingo*; Suzuya, Kentaro
Scientific Reports (Internet), 13, p.18721_1 - 18721_12, 2023/11
Times Cited Count：29 Percentile：82.72(Multidisciplinary Sciences)The first sharp peak diffraction peak (FSDP) in the structure factor of amorphous materials is thought to reflect the medium-range order structure in amorphous materials, and the structural origin of the FSDP has been a subject of ongoing debate. In this study, we employed machine learning molecular dynamics (MLMD) with nearly first-principles calculation accuracy to investigate the structural origin of the FSDP in high-density silica glass. First, we successfully reproduced various experimental data of high-density silica glass using MLMD. Furthermore, we revealed that the development (or reduction) of the FSDP in high-density silica glass is characterized by the deformation behavior of ring structures in Si-O covalent bond networks under compression.
Kobayashi, Fuyumi; Fukaya, Hiroyuki; Izawa, Kazuhiko; Kida, Takashi; Sono, Hiroki; Suyama, Kenya
Proceedings of 12th International Conference on Nuclear Criticality Safety (ICNC2023) (Internet), 7 Pages, 2023/10
In the criticality experiment in the new STACY, pseudo fuel debris samples are used to acquire data for validation of the system used for 1F debris criticality safety assessment. The pseudo fuel debris is a pellet with a diameter of 8 mm and a height of 10 mm containing uranium oxide and structural materials (iron, silicon, zirconium, etc.). The pellets are made by mixing, pressing and sintering uranium dioxide powder and structural materials powder. The UO powder uses the same composition of uranium as the STACY driver fuel rods, in order to reduce the errors in fuel composition. The pseudo fuel debris fabrication devices and analysis equipment are installed at the BECKY in order to evaluate the critical properties of fuel debris with high accuracy in dimension and analysis. This equipment is located in the same laboratory and can quickly respond to experimental needs such as preparation of the pseudo fuel debris and analysis before and after irradiation.
Ca cast doubt on a doubly magic 
CaChen, 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
Times Cited Count：21 Percentile：93.22(Astronomy & Astrophysics)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.
Kobayashi, Keita; Nakamura, Hiroki; Itakura, Mitsuhiro; Machida, Masahiko; Okumura, Masahiko
Materia, 62(3), p.175 - 181, 2023/03
no abstracts in English
Iwase, Hiroki*; Akamatsu, Masaaki*; Inamura, Yasuhiro; Sakaguchi, Yoshifumi*; Morikawa, Toshiaki*; Kasai, Satoshi*; Ouchi, Keiichi*; Kobayashi, Kazuki*; Sakai, Hideki*
Journal of Applied Crystallography, 56(1), p.110 - 115, 2023/02
Times Cited Count：6 Percentile：63.87(Chemistry, Multidisciplinary)With the increasing importance of light-responsive materials, it is vital to analyze the relationship between function and structural changes induced by light irradiation. Small-angle scattering (SAS) is effective for such structural analysis. However, quantitatively capturing local molecular structure formation and molecular reactions at a scale of less than 1 nm via SAS is difficult. In this study, to analyze the structure of non-equilibrium phenomena in light-responsive materials, a new sample environment has been developed for a time-of-flight small- and wide-angle neutron scattering instrument (TAIKAN), comprising a UV-Vis irradiation system, UV-Vis absorption measurement equipment and photodetector. Simultaneous measurement of small-angle neutron scattering and UV-Vis absorption was achieved. This system was used to demonstrate the in situ observation of UV-Vis irradiation-induced structural change of micelles formed by a light-responsive surfactant sample in an aqueous solution.
island of inversion; First study of low-lying bound excited states in 
V and 
VElekes, Z.*; Juh
sz, 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
Times Cited Count：6 Percentile：49.20(Physics, Nuclear)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.
neutron orbital and the 
shell closure in 
CaEnciu, M.*; Liu, H. N.*; Obertelli, A.*; Doornenbal, P.*; Nowacki, F.*; Ogata, Kazuyuki*; Poves, A.*; Yoshida, Kazuki; Achouri, N. L.*; Baba, Hidetada*; et al.
Physical Review Letters, 129(26), p.262501_1 - 262501_7, 2022/12
Times Cited Count：28 Percentile：88.32(Physics, Multidisciplinary)The one-neutron knockout from Ca was performed at 
230 MeV/nucleon combined with prompt spectroscopy. The momentum distributions corresponding to the removal of 
and 
neutrons were measured. The cross sections are consistent with a shell closure at the neutron number , found as strong as at 
and 
in Ca isotopes from the same observables. The analysis of the momentum distributions leads to a difference of the root-mean-square radii of the neutron 
and orbitals of 0.61(23) fm, in agreement with the modified-shell-model prediction of 0.7 fm suggesting that the large root-mean-square radius of the orbital in neutron-rich Ca isotopes is responsible for the unexpected linear increase of the charge radius with the neutron number.
Kato, Masato; Machida, Masahiko; Hirooka, Shun; Nakamichi, Shinya; Ikusawa, Yoshihisa; Nakamura, Hiroki; Kobayashi, Keita; Ozawa, Takayuki; Maeda, Koji; Sasaki, Shinji; et al.
Materials Science and Fuel Technologies of Uranium and Plutonium mixed Oxide, 171 Pages, 2022/10
Innovative and advanced nuclear reactors using plutonium fuel has been developed in each country. In order to develop a new nuclear fuel, irradiation tests are indispensable, and it is necessary to demonstrate the performance and safety of nuclear fuels. If we can develop a technology that accurately simulates irradiation behavior as a technology that complements the irradiation test, the cost, time, and labor involved in nuclear fuel research and development will be greatly reduced. And safety and reliability can be significantly improved through simulation of nuclear fuel irradiation behavior. In order to evaluate the performance of nuclear fuel, it is necessary to know the physical and chemical properties of the fuel at high temperatures. And it is indispensable to develop a behavior model that describes various phenomena that occur during irradiation. In previous research and development, empirical methods with fitting parameters have been used in many parts of model development. However, empirical techniques can give very different results in areas where there is no data. Therefore, the purpose of this study is to construct a scientific descriptive model that can extrapolate the basic characteristics of fuel to the composition and temperature, and to develop an irradiation behavior analysis code to which the model is applied.
Ohshima, Hiroyuki; Morishita, Masaki*; Aizawa, Kosuke; Ando, Masanori; Ashida, Takashi; Chikazawa, Yoshitaka; Doda, Norihiro; Enuma, Yasuhiro; Ezure, Toshiki; Fukano, Yoshitaka; et al.
Sodium-cooled Fast Reactors; JSME Series in Thermal and Nuclear Power Generation, Vol.3, 631 Pages, 2022/07
This book is a collection of the past experience of design, construction, and operation of two reactors, the latest knowledge and technology for SFR designs, and the future prospects of SFR development in Japan. It is intended to provide the perspective and the relevant knowledge to enable readers to become more familiar with SFR technology.
