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Journal Articles

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

no abstracts in English

Journal Articles

Emergence of crack tip plasticity in semi-brittle $$alpha$$-Fe

Suzudo, Tomoaki; Ebihara, Kenichi; Tsuru, Tomohito; Mori, Hideki*

Journal of Applied Physics, 135(7), p.075102_1 - 075102_7, 2024/02

Fracture of body centred cubic (bcc) metals and alloys below the ductile-to-brittle transition temperature is brittle. This is theoretically explained by the notion that the critical stress intensity factor of a given crack front for brittle fracture is smaller than that for plasticdeformation; hence, brittle fracture is chosen over plastic deformation. Although this view is true from a macroscopic point of view, such brittle fracture is always accompanied by small-scale plastic deformation in the vicinity of the crack tip, i.e. crack tip plasticity. This short paper investigates the origin of this plasticity using atomistic modeling with a recently developed machine-learning interatomic potential of $$alpha$$-Fe. The computational results identified the precursor of crack tip plasticity, i.e. the group of activated atoms dynamically nucleated by fast crack propagation.

Journal Articles

Interactive steering on in situ particle-based volume rendering framework

Kawamura, Takuma; Hasegawa, Yuta; Idomura, Yasuhiro

Journal of Visualization, 27(1), p.89 - 107, 2024/02

Interactive in-situ steering is an effective tool for debugging, searching for optimal solutions, and analyzing inverse problems in fast and large-scale computational fluid dynamics (CFD) simulations. We propose an interactive in-situ steering framework for large-scale CFD simulations on GPU supercomputers. This framework employs in-situ particle-based volume rendering (PBVR), in-situ data sampling, and a file-based control that enables interactive communication of steering parameters, compressed particle data, and sampled monitoring data between supercomputers and user PCs. The parallelized PBVR is processed on the host CPU to avoid interference with CFD simulations on the GPU. We apply the proposed framework to a real-time plume dispersion analysis code CityLBM on GPU supercomputers. In the numerical experiment, we address an inverse problem to find a pollutant source from the monitoring data, and demonstrate the effectiveness of the human-in-the-loop approach.

Journal Articles

Inelastic neutron scattering of hydrogen in palladium studied by semiclassical dynamics

Shiga, Motoyuki; Thomsen, B.; Kimizuka, Hajime*

Physical Review B, 109(5), p.054303_1 - 054303_12, 2024/02

Inelastic neutron scattering spectra of hydrogen in palladium were calculated considering nuclear quantum effects at finite temperatures. A computational method combining semiclassical molecular dynamics based on path integrals and machine learning potentials was used. The calculated spectra agree well with the experimental spectra with respect to the positions and intensities of the peaks corresponding to the fundamental and first harmonic of the vibrational excitation of hydrogen atoms. Comparison with classical molecular dynamics shows that nuclear quantum effects play an essential role in the inelastic neutron scattering spectra.

Journal Articles

Large-scale atomistic simulations of cleavage in BCC Fe using machine-learning potential

Suzudo, Tomoaki; Ebihara, Kenichi; Tsuru, Tomohito; Mori, Hideki*

Zairyo, 73(2), p.129 - 135, 2024/02

Body-centered-cubic transition metals, such as Fe and W, cleave along the {100} plane. To find out the mechanism of this response, atomistic simulations of curved crack-fronts of bcc Fe were conducted at 0 K using an interatomic potential created by an artificial neural network (ANN) technique. We discovered that dislocations can be emitted from the curved crack fronts along the {110} crack plane, and this phenomenon explains why the cleavage is observed only along the {100} plane. In addition, the cleavage simulations along {100} at the elevated temperature were found to be accompanied by plasticity; namely, they represented more realistic fracture.

Journal Articles

The Contribution of Cr and Ni to hydrogen absorption energy in Fe-Cr-Ni austenitic systems; A First-principles study

Moriyama, Junichiro*; Takakuwa, Osamu*; Yamaguchi, Masatake; Ogawa, Yuhei*; Tsuzaki, Kaneaki*

Computational Materials Science, 232, p.112650_1 - 112650_11, 2024/01

The present study focuses on a novel hydrogen-improved strength-ductility balance in some practical Fe-Cr-Ni-based austenitic alloys, which directly depends on the solute hydrogen content. The hydrogen absorption energy of the Fe-Cr-Ni model alloys with the face-centered cubic structure was examined using first-principles calculations to verify the contribution of Cr and Ni substitutions from Fe to the hydrogen solubility in the alloys. The Cr substitution substantially reduced the hydrogen absorption energy compared to the Ni substitution, whereby the increased Cr/Ni ratio exerts higher hydrogen solubility. The propensity in the calculations coincided with the experimental results obtained previously in the practical alloys with various Cr / Ni ratios.

Journal Articles

Stress corrosion cracking induced by the combination of external and internal hydrogen in Al-Zn-Mg-Cu alloy

Tang, J.*; Wang, Y.*; Fujihara, Hiro*; Shimizu, Kazuyuki*; Hirayama, Kyosuke*; Ebihara, Kenichi; Takeuchi, Akihisa*; Uesugi, Masayuki*; Toda, Hiroyuki*

Scripta Materialia, 239, p.115804_1 - 115804_5, 2024/01

Stress corrosion cracking (SCC) behaviors induced by the combination of external and internal hydrogen (H) in an Al-Zn-Mg-Cu alloy were systematically investigated via in situ 3D characterization techniques. SCC of the Al-Zn-Mg-Cu alloy could initiate and propagate in the potential crack region where the H concentration exceeded a critical value, in which the nanoscopic H-induced decohesion of $$eta$$-MgZn$$_2$$ precipitates resulted in macroscopic cracking. External H that penetrated the alloy from the environment played a crucial role during the SCC of the Al-Zn-Mg-Cu alloy by generating gradient-distributed H-affected zones near the crack tips, which made Al alloys in water environment more sensitive to SCC. Additionally, the pre-existing internal H was driven toward the crack tips during plastic deformation. It was involved in the SCC and made contributions to both the cracks initiation and propagation.

JAEA Reports

Summaries of research and development activities by using supercomputer system of JAEA in FY2022 (April 1, 2022 - March 31, 2023)

HPC Technology Promotion Office

JAEA-Review 2023-018, 159 Pages, 2023/12

JAEA-Review-2023-018.pdf:13.62MB

Japan Atomic Energy Agency (JAEA) conducts research and development (R&D) in various fields related to nuclear power as a comprehensive institution of nuclear energy R&Ds, and utilizes computational science and technology in many activities. Over the past 10 years or so, the publication of papers utilizing computational science and technology at JAEA has accounted for about 20 percent of the total publications each fiscal year. The supercomputer system of JAEA has become an important infrastructure to support computational science and technology. In FY2022, the system was used for R&D of light water reactors, high-temperature gas reactors, and fast reactors to contribute to carbon neutrality as a priority issue, as well as for JAEA's major projects such as Various R&D related to nuclear science and technology, R&D related to the response to the accident at TEPCO's Fukushima Daiichi Nuclear Power Station, Development of technology for treatment and disposal of high-level radioactive waste, Support of nuclear safety regulation and nuclear disaster prevention, and safety research for this purpose. This report presents a great number of R&D results accomplished by using the system in FY2022, as well as user support, operational records and overviews of the system, and so on.

Journal Articles

Continuous data assimilation of large eddy simulation by lattice Boltzmann method and local ensemble transform Kalman filter (LBM-LETKF)

Hasegawa, Yuta; Onodera, Naoyuki; Asahi, Yuichi; Ina, Takuya; Imamura, Toshiyuki*; Idomura, Yasuhiro

Fluid Dynamics Research, 55(6), p.065501_1 - 065501_25, 2023/11

We investigate the applicability of the data assimilation (DA) to large eddy simulations (LESs) based on the lattice Boltzmann method (LBM). We carry out the observing system simulation experiment of a two-dimensional (2D) forced isotropic turbulence, and examine the DA accuracy of the nudging and the local ensemble transform Kalman filter (LETKF) with spatially sparse and noisy observation data of flow fields. The advantage of the LETKF is that it does not require computing spatial interpolation and/or an inverse problem between the macroscopic variables (the density and the pressure) and the velocity distribution function of the LBM, while the nudging introduces additional models for them. The numerical experiments with $$256times256$$ grids and 10% observation noise in the velocity showed that the root mean square error of the velocity in the LETKF with $$8times 8$$ observation points ($$sim 0.1%$$ of the total grids) and 64 ensemble members becomes smaller than the observation noise, while the nudging requires an order of magnitude larger number of observation points to achieve the same accuracy. Another advantage of the LETKF is that it well keeps the amplitude of the energy spectrum, while only the phase error becomes larger with more sparse observation. From these results, it was shown that the LETKF enables robust and accurate DA for the 2D LBM with sparse and noisy observation data.

Journal Articles

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*

Keikinzoku, 73(11), p.530 - 536, 2023/11

In Al-Zn-Mg alloys, suppression of hydrogen embrittlement is necessary to improve their strength. In this study, the distribution of stress, strain, and hydrogen concentration in the actual fracture region was investigated using the crystal plasticity finite element method and hydrogen diffusion analysis based on a model derived from three-dimensional polycrystalline microstructural data obtained by X-ray CT. In addition, the distributions of stress, strain, and hydrogen concentration were compared with the actual crack initiation behavior by combining in-situ observation of tensile tests using X-ray CT and simulation. The results show that stress loading perpendicular to the grain boundary due to crystal plasticity dominates grain boundary crack initiation. It was also found that internal hydrogen accumulation due to crystal plasticity has little effect on crack initiation.

Journal Articles

First-principles calculations of hydrogen trapping energy on incoherent interfaces of aluminum alloys

Yamaguchi, Masatake; Ebihara, Kenichi; Tsuru, Tomohito; Itakura, Mitsuhiro

Materials Transactions, 64(11), p.2553 - 2559, 2023/11

We attempted to calculate the hydrogen trapping energies on the incoherent interfaces of MgZn$$_2$$ precipitates and Mg$$_2$$Si crystallites in aluminum alloys from first-principles calculations. Since the unit cell containing the incoherent interface does not satisfy the periodic boundary condition, resulting in a discontinuity of crystal blocks, the hydrogen trapping energy was calculated in a region far from the discontinuity (vacuum) region. We found considerable trapping energies for hydrogen atoms at the incoherent interfaces consisting of assumed atomistic arrangement. We also conducted preliminary calculations of the reduction in the cohesive energy by hydrogen trapping on the incoherent interfaces of Mg$$_2$$Si in the aluminum matrix.

Journal Articles

Estimation of temporal variation of discharged inventory of radioactive strontium $$^{90}$$Sr ($$^{89}$$Sr) from port of Fukushima Daiichi Nuclear Power Plant; Analysis of the temporal variation from the accident to March 2022 and evaluation of its impact on Fukushima coast and offshore areas

Machida, Masahiko; Iwata, Ayako; Yamada, Susumu; Otosaka, Shigeyoshi*; Kobayashi, Takuya; Funasaka, Hideyuki*; Morita, Takami*

Nihon Genshiryoku Gakkai Wabun Rombunshi (Internet), 22(4), p.119 - 139, 2023/11

We estimate monthly discharged inventory of $$^{90}$$Sr from port of Fukushima Daiichi Nuclear Power Plant (1F) from Jun. 2013 to Mar. 2022 by using the Voronoi tessellation method inside the port, following the monitoring of $$^{90}$$Sr sea water radioactivity concentration inside the port. The results suggest that the closure of sea side impermeable wall is the most effective for the reduction of discharged one. In addition, the results roughly reveal the monthly discharged inventory required to observe visible enhancement of the sea radioactivity concentration from the background level in each area. Such outcome is significant for considering environmental impacts on the planned future releasing of the treated water accumulated in 1F site.

Journal Articles

Survey of air dose rate distribution inside and outside of wooden houses in Fukushima Prefecture; Actual condition of dose reduction factor

Kim, M.; Malins, A.*; Machida, Masahiko; Yoshimura, Kazuya; Saito, Kimiaki; Yoshida, Hiroko*

Nihon Genshiryoku Gakkai Wabun Rombunshi (Internet), 22(4), p.156 - 169, 2023/11

Dose reduction factor of a Japanese house is important information in the external exposure estimation of returning residents. In 2019, a total of 19 wooden houses were surveyed in Iitate Village and Namie Town using a gamma plotter that can continuously measure the air dose rate. In addition, the characteristics of the reduction factor were investigated from the measured air dose rate. In the vicinity of houses, uncontaminated areas exist underneath houses and, the ratio of paved surfaces such as asphalt roads is relatively high; furthermore, the pavement has a tendency for the radiation source to decay quickly. Therefore, the air dose rate near the house showed a relatively low value in common at all sites. Air dose rates above unpaved surfaces showed higher values and larger variations than those above paved surfaces within a radius of 50 m form the center of a house. The reduction factor was widely distributed even for one house, if the ratio of every air dose rate observed inside and outside the house is considered. It is suggested that a realistic reduction factor may not be obtained when the reduction factor is obtained based on the measured values at a small number of points that do not have the representativeness of the radiation field to be measured.

Journal Articles

Machine learning molecular dynamics reveals the structural origin of the first sharp diffraction peak in high-density silica glasses

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

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.

JAEA Reports

Optimized phase-field modeling using a modified conservative Allen-Cahn equation for two-phase flows

Sugihara, Kenta; Onodera, Naoyuki; Idomura, Yasuhiro; Yamashita, Susumu

JAEA-Research 2023-006, 47 Pages, 2023/10

JAEA-Research-2023-006.pdf:3.28MB

This report presents a new surface capturing method based on the phase field model for gas-liquid two-phase flows simulation. In the conventional phase field model, the interface correction strength parameter was determined from the maximum flow velocity in the computational domain, but because the interface correction was applied uniformly to the entire space, it was also applied to locations that did not require correction. In the new method, the phase field parameter or the intensity of the phase field model is extended to have a spatial distribution, allowing us to set the optimal parameters depending on the local flow velocity fields. We also propose a method to derive the optimal phase field parameter based on systematic parameter scans using error analysis of the interface advection test and bubble rising calculations. Through benchmark tests of gas-liquid two-phase flows, the proposed model is verified, and it is shown that the proposed model has higher accuracy than the conventional phase field model.

Journal Articles

Software introduction "PIMD"

Shiga, Motoyuki; Thomsen, B.; Nagai, Yuki

Ansanburu, 25(4), p.303 - 310, 2023/10

The parallel molecular simulation software "PIMD" will be presented. The use of PIMD will be explained through specific examples such as water structure by ab initio path integral molecular dynamics, quantum diffusion of hydrogen in metal by ring polymer molecular dynamics, machine learning potential generation and phonon properties of superconductors, and polyalcohol dehydration reaction by metadynamics.

Journal Articles

The First observation of hydrated radium at the molecular level

Yamaguchi, Akiko; Okumura, Masahiko; Takahashi, Yoshio*

Isotope News, (789), p.20 - 23, 2023/10

Radium is a radioactive element produced from uranium and thorium and is important for environmental contamination issues around uranium mines and for geological disposal. In addition, radium is used in radiometric dating and cancer therapy, making it important not only in environmental chemistry but also in many other fields, including geochemistry and nuclear medicine. However, because radium is a radioactive element with no stable isotopes, spectroscopic measurement of radium is difficult, and little information at the molecular level has been obtained so far. In this study, we have clarified the molecular-level information of hydrated radium for the first time in the world by combining extended X-ray absorption fine structure (EXAFS) measurements and first-principles molecular dynamics simulations.

Journal Articles

Specificity and embrittling mechanism of liquid metal embrittlement; First-principles calculations

Yamaguchi, Masatake

Materia, 62(10), p.646 - 651, 2023/10

The tendency of solid metal in contact with a liquid metal to undergo brittle fracture is called liquid metal embrittlement. The degree of embrittlement varies depending on the liquid-solid metal combination, called the element selectivity (specificity) of liquid metal embrittlement. We have added further explanations to a published paper that discusses the energetics of embrittlement-prone combinations and possible embrittling mechanisms based on energetic considerations from first-principles calculations.

Journal Articles

Mineralogical factors causing underestimation of $$K$$$$_{rm d}$$ values calculated from radiocesium interception potential

Uno, Koichiro*; Nakao, Atsushi*; Okumura, Masahiko; Yamaguchi, Akiko; Kogure, Toshihiro*; Yanai, Junta*

Nihon Dojo Hiryo Gaku Zasshi, 94(5), p.376 - 384, 2023/10

Radiocesium interception potential (RIP) has been widely used as a quantitative indicator of cesium (Cs) adsorption capacity of soil, but it has been found that RIP does not always correlate with the distribution coefficient ($$K$$$$_{rm d}$$) of Cs in the actual environment. In order to clarify the cause of this discrepancy, we measured Kd using more realistic solutions, compared it with RIP, and evaluated the mineral structure. As a result, it was found that the concentration of competing cations, such as potassium and ammonium ions, and the structural change of the mineral itself are important.

Journal Articles

Numerical interpretation of thermal desorption spectra of hydrogen from high-carbon ferrite-austenite dual-phase steel

Ebihara, Kenichi; Sekine, Daiki*; Sakiyama, Yuji*; Takahashi, Jun*; Takai, Kenichi*; Omura, Tomohiko*

International Journal of Hydrogen Energy, 48(79), p.30949 - 30962, 2023/09

To understand hydrogen embrittlement (HE), which is one of the stress corrosion cracking of steel materials, it is necessary to know the H distribution in steel, which can be effectively interpreted by numerical simulation of thermal desorption spectra. In weld metals and TRIP steels, residual austenite significantly influences the spectra, but a clear H distribution is not well known. In this study, an originally coded two-dimensional model was used to numerically simulate the previously reported spectra of high-carbon ferritic-austenitic duplex stainless steels, and it was found that H is mainly trapped at the carbide surface when the amount of H in the steel is low and at the duplex interface when the amount of H is high. It was also found that the thickness dependence of the H desorption peak for the interface trap site is caused by a different reason than the conventional one.

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