Maeyama, Shinya*; Watanabe, Tomohiko*; Idomura, Yasuhiro; Nakata, Motoki*; Nunami, Masanori*
Computer Physics Communications, 235, p.9 - 15, 2019/02
We have implemented the Sugama collision operator in the gyrokinetic Vlasov simulation code, GKV, with an implicit time-integration scheme. The new method is versatile and independent of the details of the linearized collision operator, by means of an operator splitting, an implicit time integrator, and an iterative Krylov subspace solver. Numerical tests demonstrate stable computation over the time step size restricted by the collision term. An efficient implementation for parallel computation on distributed memory systems is realized by using the data transpose communication, which makes the iterative solver free from inter-node communications during iteration. Consequently, the present approach achieves enhancement of computational efficiency and reduction of computational time to solution simultaneously, and significantly accelerates the total performance of the application.
Yamaguchi, Masatake; Ebihara, Kenichi; Itakura, Mitsuhiro; Tsuru, Tomohito; Matsuda, Kenji*; Toda, Hiroyuki*
Computational Materials Science, 156, p.368 - 375, 2019/01
The segregation of multiple hydrogen atoms along aluminum (Al) grain boundaries (GBs) and fracture surfaces (FSs) was investigated through first-principles calculations considering the characteristics of GBs. The results indicate that hydrogen segregation is difficult along low-energy GBs. The segregation energy of multiple hydrogen atoms along GBs and FSs and the cohesive energy was obtained for three types of high-energy Al GBs. With increasing hydrogen segregation along the GBs, the cohesive energy of the GB decreases and approaches zero with no decrease in GB segregation energy. The GB cohesive energy decreases in parallel with the volume expansion of the region of low electron density along the GB.
Nordlund, K.*; Zinkle, S. J.*; Sand, A. E.*; Granberg, F.*; Averback, R. S.*; Stoller, R. E.*; Suzudo, Tomoaki; Malerba, L.*; Banhart, F.*; Weber, W. J.*; et al.
Journal of Nuclear Materials, 512, p.450 - 479, 2018/12
Scientific understanding of any kind of radiation effects starts from the primary damage. We consider the extensive experimental and computer simulation studies that have been performed over the past several decades on what the nature of the primary damage is. We review both the production of crystallographic or topological defects in materials as well as radiation mixing, i.e. the process where atoms in perfect crystallographic positions exchange positions with other ones in non-defective positions. We also consider the recent effort to provide alternatives to the current international standard for quantifying this energetic particle damage, the Norgett-Robinson-Torrens displacements per atom (NRT-dpa) model for metals. We present in detail new complementary displacement production estimators ("athermal recombination corrected dpa": arc-dpa) and atomic mixing ("replacements per atom": rpa) functions that extend the NRT-dpa, and discuss their advantages and limitations.
Yamaguchi, Masatake; Tsuru, Tomohito; Ebihara, Kenichi; Itakura, Mitsuhiro
Keikinzoku, 68(11), p.588 - 595, 2018/11
Ebihara, Kenichi; Yamaguchi, Masatake; Tsuru, Tomohito; Itakura, Mitsuhiro
Keikinzoku, 68(11), p.596 - 602, 2018/11
Hydrogen embrittlement (HE) is considered as one cause of stress corrosion cracking. HE is a serious problem in the development of high strength aluminum alloy as with steels. For understanding HE, it is inevitable to know hydrogen trapping states in the alloys and it can be identified using thermal desorption spectrometry of H. In this study, we numerically simulated thermal desorption spectra of hydrogen in aluminum for a cylindrical and a plate specimens and interpreted the desorption peaks included in them on the basis of the trap site concentration and the trap energy. As a result, we found that the peak at the lowest-temperature side can result from grain boundaries and confirmed that the reported interpretation for other peaks is reasonable. We also obtained the result showing the possibility that the trap site concentration of defects changes during heating the specimens. This result may give a suggestion for the interpretation of temperature desorption spectra of steels.
Suzuki, Yoshio; Iigaki, Kazuhiko
JAEA-Data/Code 2018-009, 41 Pages, 2018/09
Toward Verification & Validation (V&V) of a seismic simulation of entire nuclear plant, an approach to estimate errors included in observed acceleration data is proposed. On the comparison between simulation results and experimental/observational results in the process of V&V, errors which might be included in experimental/observational data should be estimated. It is considered that there exist following two causes for errors in observed acceleration data; measurement accuracy of an accelerometer measurement system and disturbance included in measured data. Techniques based on the specification of an accelerometer measurement system and the time series analysis are respectively adopted to estimate those errors. To clarify the actual procedure, those techniques are applied to acceleration data observed at High Temperature engineering Test Reactor (HTTR) at the Oarai Research and Development Institute of Japan Atomic Energy Agency.
Okumura, Masahiko; Kerisit, S.*; Bourg, I. C.*; Lammers, L. N.*; Ikeda, Takashi*; Sassi, M.*; Rosso, K. M.*; Machida, Masahiko
Journal of Environmental Radioactivity, 189, p.135 - 145, 2018/09
Wainwright, H. M.*; Seki, Akiyuki; Mikami, Satoshi; Saito, Kimiaki
Journal of Environmental Radioactivity, 189, p.213 - 220, 2018/09
In this study, we quantify the temporal changes of air dose rates in the regional scale around the Fukushima Daiichi Nuclear Power Plant in Japan, and predict the spatial distribution of air dose rates in the future. We first apply the Bayesian geostatistical method developed by Wainwright et al. (2017) to integrate multiscale datasets including ground-based walk and car surveys, and airborne surveys, all of which have different scales, resolutions, spatial coverage, and accuracy. We apply this method to the datasets from three years: 2014 to 2016. The temporal changes among the three integrated maps enables us to characterize the spatiotemporal dynamics of radiation air dose rates.
Ebihara, Kenichi; Suzudo, Tomoaki
Modelling and Simulation in Materials Science and Engineering, 26(6), p.065005_1 - 065005_10, 2018/09
Irradiation-induced grain boundary phosphorus segregation is an important factor for estimating the embrittlement of nuclear reactor pressure vessel steels, but the physical process of phosphorus migration to grain boundaries is still unclear. We numerically studied phosphorus migration toward 3(111) symmetrical tilt grain boundary in -iron using molecular dynamics. We found that, in the vicinity of the grain boundary within 1 nm distance, an iron-phosphorus mixed dumbbell and an octahedral interstitial phosphorus atom push a self-interstitial atom into the grain boundary, and the phosphorus atom becomes a substitutional atom. A phosphorus vacancy complex in the region also becomes dissociated, and the vacancy is absorbed in the grain boundary without dragging phosphorus. The results claim that a novel view of the segregation process is required.
Nakanishi, Daiki*; Kawabata, Tomoya*; Doihara, Kohei*; Okita, Taira*; Itakura, Mitsuhiro; Suzuki, Katsuyuki*
Philosophical Magazine, 98(33), p.3034 - 3047, 2018/09
By using the six sets of interatomic potentials for face-centredcubic metals that differ in the stacking fault energy (SFE) while most of the other material parameters are kept almost identical, we conducted molecular dynamics simulations to evaluate the effects of SFE on the defect formation process through collision cascades. The ratio of glissile SIA clusters tends to decrease with increasing SFE. This is because perfect loops, the edges of which split into two partial dislocations with stacking fault structures between them in most cases, prefer to form at lower SFEs. The enhanced formation of glissile SIA clusters at lower SFEs can also be observed even at increased temperature.
Ikeda, Shugo*; Tsuchiya, Yu*; Zhang, X.-W.*; Kishimoto, Shunji*; Kikegawa, Takumi*; Yoda, Yoshitaka*; Nakamura, Hiroki; Machida, Masahiko; Glasbrenner, J.*; Kobayashi, Hisao*
Physical Review B, 98(10), p.100502_1 - 100502_6, 2018/09
The interplay between magnetism and superconductivity is one of important subjects to investigate the pairing mechanism in novel superconductors. We have found new coexistence between an antiferromagnetic order in the Fe sublattice and superconductivity of the FeAs-based EuFeAs superconductor in the pressure range from 2.4 to 3.0 GPa by Fe nuclear forward scattering (NFS) using a single crystal sample. The magnetic state in the Fe sublattice changes to a new antiferromagnetic one with superconductivity from a stripe-type antiferromagnetic one observed in normal conducting state at 2.7 GPa. Below the superconducting transition temperature, the temperature dependence of Fe NFS spectra reveals that the new antiferromagnetic order develops with the superconductivity. This non-trivial coupling of two ordered states in EuFeAs under pressure demonstrates a new and intriguing relationship between magnetism and superconductivity in Fe-based superconductors.
Kim, M.; Malins, A.; Sakuma, Kazuyuki; Kitamura, Akihiro; Machida, Masahiko; Hasegawa, Yukihiro*; Yanagi, Hideaki*
RIST News, (64), p.3 - 16, 2018/09
To improve the accuracy of simulations for air dose rates over fallout contaminated areas, the distribution of the radionuclides within the environment should be modelled realistically, e.g. considering differences in radioactivity levels between agricultural land, urban surfaces, and forest compartments. Moreover simulations should model the shielding of rays by buildings, trees and land topography. Here we outline a system for generating three dimensional models of urban and rural areas in Fukushima Prefecture. The Cs and Cs radioactivity distribution can be set flexibly across the different components of the model. The models incorporate realistic representations of local buildings, based on nine common Japanese designs, individual conifer and broadleaf trees, and the topography of the land surface. Models are generated from Digital Elevation Model (DEM) and Digital Surface Model (DSM) datasets, and refined by users assisted with ortho-photographs of target sites. Completed models are exported from the system in a format suitable for the Particle and Heavy Ion Transport code System (PHITS) for the calculation of air dose rates and other radiological quantities. The system is demonstrated by modelling a suburban area 4 km from the Fukushima Daiichi Nuclear Power Plant that has yet to be decontaminated. Air dose rates calculated in PHITS were correlated with measurements taken across the site in a car-borne survey.
Ozama, Eiki*; Adachi, Sadia*; Takayanagi, Toshiyuki*; Shiga, Motoyuki
Chemistry; A European Journal, 24(48), p.12716 - 12721, 2018/08
The structures of trivalent actinium cation in helium clusters (AcHe) have been studied by quantum path integral molecular dynamics simulations with different cluster sizes, = 18-200. The nuclear quantum effect of helium atoms plays an important role in the vibrational amplitude of the Ac-He complex at low temperatures (1-3 K) where the complex is stable. We found that the coordination number of helium atoms comprising the first solvation shell can be as high as eighteen. In this case, the helium atoms are arranged in D symmetry. The Ac-He complex becomes more rigid as the cluster increases in sizes, implying that it becomes more stable. The simulation results are based on an accurate description of the Ac-He interaction using relativistic ab initio calculations.
Suzudo, Tomoaki; Tsuru, Tomohito; Hasegawa, Akira*
Journal of Nuclear Materials, 505, p.15 - 21, 2018/07
Tungsten (W) is considered as a promising candidate for plasma-facing materials for future nuclear fusion devices, and selecting optimal alloying constituents is a critical issue to improve radiation resistance of the W alloys as well as to improve their mechanical properties. We conducted in the current study a series of first-principles calculations for investigating solvent-solute mixed dumbbells in W crystals. The results suggested that titanium (Ti), vanadium (V), and chromium (Cr) are favorable as solutes for W alloys from irradiation-effect perspectives because these elements are expected to promote vacancy-interstitial recombination without causing radiation-induced precipitation that reduces ductility of irradiated materials.
Materia, 57(7), p.338 - 344, 2018/07
Onodera, Naoyuki; Idomura, Yasuhiro
Proceedings of 26th International Conference on Nuclear Engineering (ICONE-26) (Internet), 7 Pages, 2018/07
A large-scale simulation of the environmental dynamics of radioactive substances is very important from the viewpoint of nuclear security. Recently, GPU has been emerging as one of high performance devices to realize a large-scale simulation with less power consumption. We design a plume dispersion simulation based on the AMR-based LBM. We measure the performance of the LBM code on the GPU-rich supercomputer TSUBAME 3.0 at Tokyo Tech. We achieved good weak scaling from 4 GPUs to 144 GPUs, and 30 times higher node performance with CPUs. The code is validated against a wind tunnel test which was released from the National Institute of Advanced Industrial Science and Technology (AIST). The computational grids are subdivided by the AMR method, and the total number of grid points is reduced to less than 10% compared to the finest meshes. In spite of the fewer grid points, the turbulent statistics and plume dispersion are in good agreement with the experiment data.
Ueno, Asuka; Yashiro, Shigeo; Uno, Kiichiro*; Aoki, Kazuhisa
JAEA-Review 2018-006, 115 Pages, 2018/06
Cyberattacks causing serious damage are ongoing as seen in the incidents such as personal information leakage from the Japan Pension Service by unauthorized access in 2015, and a massive ransomware infection across the world in 2017. Recently, threats in the cyberspace has been growing, such as sending an order form, shipping notification, while pretending a real company to persuade recipient to open an attached file with embedded unforeseen malware, or to click on a link in the email to malicious website. In these circumstances, the information security countermeasures are important issues at the JAEA. CCSE therefore is striving to promote proactive information security countermeasures with the three aspects of (1) Maintenance of the information security regulations, (2) Countermeasures with information security products having a new protection technology, (3) Implementation of information security education and training for the employees to maintain and improve their ability to respond. This report is a summary of the contents of the information security education by e-learning.
Hayakawa, Sho*; Okita, Taira*; Itakura, Mitsuhiro; Aichi, Masaatsu*; Suzuki, Katsuyuki*
Philosophical Magazine, 98(25), p.2311 - 2325, 2018/06
We conduct kinetic Monte Carlo simulations for the conservative climb motion of a cluster of self-interstitial atoms towards another SIA cluster in BCC Fe; the conservative climb velocity is inversely proportional to the fourth power of the distance between them, as per the prediction based on Einstein's equation. The size of the climbing cluster significantly affects its conservative climb velocity, while the size of the cluster that originates the stress field does not. The activation energy for the conservative climb is considerably greater than that derived in previous studies and strongly dependent on the climbing cluster size.
Doihara, Kohei*; Okita, Taira*; Itakura, Mitsuhiro; Aichi, Masaatsu*; Suzuki, Katsuyuki*
Philosophical Magazine, 98(22), p.2061 - 2076, 2018/05
In this study, molecular dynamics simulations were performed to elucidate the effects of stacking fault energy (SFE) on the physical interactions between an edge dislocation and a spherical void in the crystal structure of face-centred cubic metals at various temperatures and for different void sizes. Four different types of interaction morphologies were observed, in which (1) two partial dislocations detached from the void separately, and the maximum stress corresponded to the detachment of the trailing partial; (2) two partial dislocations detached from the void separately, and the maximum stress corresponded to the detachment of the leading partial; (3) the partial dislocations detached from the void almost simultaneously without jog formation; and (4) the partial dislocations detached from the void almost simultaneously with jog formation. With an increase in void size or SFE, the interaction morphology changed in the above-mentioned order. It was observed that the magnitude of the critical resolved shear stress (CRSS) and its dependence on the SFE were determined by these interaction morphologies. The value of the CRSS in the case of interaction morphology (1) is almost equal to an analytical one based on the linear elasticity by employing the Burgers vector of a single partial dislocation. The maximum value of the CRSS is also obtained by the analytical model with the Burgers vector of the two partial dislocations.
Machida, Masahiko; Kato, Koichiro*; Shiga, Motoyuki
Journal of Chemical Physics, 148(10), p.102324_1 - 102324_11, 2018/03
The isotopologs of liquid water, HO, DO, and TO, are studied systematically by first principles PIMD simulations, in which the whole entity of the electrons and nuclei are treated quantum mechanically. The simulation results are in reasonable agreement with available experimental data on isotope effects, in particular, on the peak shift in the radial distributions of HO and DO and the shift in the evaporation energies. It is found that, due to differences in nuclear quantum effects, the H atoms in the OH bonds more easily access the dissociative region up to the hydrogen bond center than the D (T) atoms in the OD (OT) bonds. The accuracy and limitation in the use of the current density-functional-theory-based first principles PIMD simulations are also discussed. It is argued that the inclusion of the dispersion correction or relevant improvements in the density functionals are required for the quantitative estimation of isotope effects.