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-iron; A Molecular dynamics studySuzudo, Tomoaki; Ebihara, Kenichi; Tsuru, Tomohito
AIP-Advances, 10(11), p.115209_1 - 115209_8, 2020/11
The mechanism of their brittle fracture of BCC metals is not fully understood. In this study, we conduct a series of three-dimensional molecular dynamics simulations of cleavage fracture of -iron. In particular, we focus on mode-I loading starting from curved crack fronts. In the simulations, brittle fractures are observed at cleavages on the {100} plane, while the initial cracks become blunted on other planes as a result of dislocation emissions. Our modeling results agreed with a common experimental observation, that is, {100} is the preferential cleavage plane in bcc transition metals.
Suzudo, Tomoaki; Takamizawa, Hisashi; Nishiyama, Yutaka; Caro, A.*; Toyama, Takeshi*; Nagai, Yasuyoshi*
Journal of Nuclear Materials, 540, p.152306_1 - 152306_10, 2020/11
Times Cited Count：0 Percentile：100(Materials Science, Multidisciplinary)Spinodal decomposition in thermally aged Fe-Cr alloys leads to significant hardening, which is the direct cause of the so-called 475C-embrittlement. To illustrate how spinodal decomposition induces hardening by atomistic interactions, we conducted a series of numerical simulations as well as reference experiments. The numerical results indicated that the hardness scales linearly with the short-range order (SRO) parameter, while the experimental result reproduced this relationship within statistical error. Both seemingly suggest that neighboring Cr-Cr atomic pairs essentially cause hardening, because SRO is by definition uniquely dependent on the appearance probability of such pairs. A further numerical investigation supported this notion, as it suggests that the dominant cause of hardening is the pinning effect of dislocations passing over such Cr-Cr pairs.
Si and Al
FeCu intermetallic compounds in aluminum alloy; First-principles calculationsYamaguchi, Masatake; Tsuru, Tomohito; Ebihara, Kenichi; Itakura, Mitsuhiro; Matsuda, Kenji*; Shimizu, Kazuyuki*; Toda, Hiroyuki*
Materials Transactions, 61(10), p.1907 - 1911, 2020/10
Times Cited Count：0no abstracts in English
Yamada, Susumu; Machida, Masahiko; Kurikami, Hiroshi
Proceedings of Joint International Conference on Supercomputing in Nuclear Applications + Monte Carlo 2020 (SNA + MC 2020), p.140 - 146, 2020/10
no abstracts in English
Idomura, Yasuhiro; Ina, Takuya*; Ali, Y.*; Imamura, Toshiyuki*
Proceedings of Joint International Conference on Supercomputing in Nuclear Applications + Monte Carlo 2020 (SNA + MC 2020), p.225 - 230, 2020/10
A new communication avoiding (CA) Krylov solver with a FP16 (half precision) preconditioner is developed for a semi-implicit finite difference solver in the Gyrokinetic Toroidal 5D full-f Eulerian code GT5D. In the solver, the bottleneck of global collective communication is resolved using a CA-Krylov subspace method, while the number of halo data communication is reduced by improving the convergence property using the FP16 preconditioner. The FP16 preconditioner is designed based on the physics properties of the operator and is implemented using the new support for FP16 SIMD operations on A64FX. The solver is ported on Fugaku (A64FX) and Summit (V100), which respectively show 
63x and 29x speedups in socket performance compared to the conventional non-CA Krylov solver on JAEA-ICEX (Haswell).
Hasegawa, Yuta; Onodera, Naoyuki; Idomura, Yasuhiro
Proceedings of Joint International Conference on Supercomputing in Nuclear Applications + Monte Carlo 2020 (SNA + MC 2020), p.236 - 242, 2020/10
The wind condition and the plume dispersion in urban areas are strongly affected by buildings and plants, which are hardly described in the conventional mesoscale simulations. To resolve this issue, we developed a GPU-based CFD code using a mesh-refined lattice Boltzmann method (LBM), which enables real-time plume dispersion simulations with a resolution of several meters. However, such high resolution simulations are highly turbulent and the time histories of the results are sensitive to various simulations conditions. In order to improve the reliability of such chaotic simulations, we developed an ensemble simulation approach, which enables a statistical estimation of the uncertainty. We examined the developed code against the field experiment JU2003 in Oklahoma City. In the comparison, the wind conditions showed good agreements, and the average values of the tracer gas concentration satisfied the factor 2 agreements between the ensemble simulation data and the experiment.
5 grain boundary of -ironEbihara, Kenichi; Suzudo, Tomoaki
Proceedings of Joint International Conference on Supercomputing in Nuclear Applications + Monte Carlo 2020 (SNA + MC 2020), p.65 - 69, 2020/10
Phosphorus (P) is known as one of the elements which cause the grain boundary (GB) embrittlement in steels and its GB segregation is promoted by the increase of vacancies and self-interstitial atoms due to irradiation. Thus we have been developing the rate-theory model for estimating GB P segregation under several temperatures and irradiation conditions. Because the model does not include the trapping and de-trapping processes properly, however, the model cannot calculate GB P coverage which is measured by experiments. As for the de-trapping process, so far, we have considered the migration of a P atom in the GB region of 3 symmetrical tilt GB using molecular dynamics (MD). In the current study, we also simulated the P migration in 5 GB using MD and compared the result with that of 3. As a result, at 800K, it was found that a P atom cannot migrate in 5 without vacancies while a P atom can migrate between iron atoms in 3.
Seki, Akiyuki; Mayumi, Akie; Wainwright-Murakami, Haruko*; Saito, Kimiaki; Takemiya, Hiroshi; Idomura, Yasuhiro
Proceedings of Joint International Conference on Supercomputing in Nuclear Applications + Monte Carlo 2020 (SNA + MC 2020), p.158 - 164, 2020/10
We developed a method to estimate the temporal change of the air dose rate at the location with sparse (in time) measurements by using the continuous measurement data from the nearby monitoring post. This method determines an observation model from the correlation between sparse data at the target location and dense data at the monitoring post based on a hierarchical Bayesian model. The developed method was validated against the air dose rate measured at the monitoring posts in Fukushima prefecture from 2012 to 2017. The results showed that the developed method can predict the air dose rate at almost all target locations with an error rate of less than 10%.
Suzuki, Yoshio; Otani, Takayuki; Sakamoto, Kensaku; Takakura, Masahiro*; Kuwabara, Yasuhiro*
Proceedings of Joint International Conference on Supercomputing in Nuclear Applications + Monte Carlo 2020 (SNA + MC 2020), p.287 - 294, 2020/10
HPC Technology Promotion Office, Center for Computational Science and e-systems (CCSE) of Japan Atomic Energy Agency (JAEA) is responsible for the administration of computer programs (CPs) and databases (DBs) developed in JAEA to disseminate R&D results in JAEA to the outside and improve R&D efficiency. The information of these CPs and DBs can be found using Program and Database retrieval System (PRODAS) (https://prodas.jaea.go.jp), which is developed by our team. Those in Japan can also obtain CPs and DBs in the nuclear field possessed in OECD NEA Data Bank (NEADB), Radiation Safety Information Computational Center (RSICC) in the United States, and International Atomic Energy Agency (IAEA). In this paper, the recent situation of possession and dispatch of CPs and DBs developed within JAEA and the frameworks to obtain and provide CPs and DBs in nuclear field worldwide are presented.
Sun, D.*; Wainwright-Murakami, Haruko*; Oroza, C. A.*; Seki, Akiyuki; Mikami, Satoshi; Takemiya, Hiroshi; Saito, Kimiaki
Journal of Environmental Radioactivity, 220-221, p.106281_1 - 106281_8, 2020/09
Times Cited Count：1 Percentile：100(Environmental Sciences)We have developed a methodology for optimizing the monitoring locations of radiation air dose-rate monitoring. For the method, we use a Gaussian mixture model to identify the representative locations among multiple environmental variables, such as elevation and land-cover types. Next, we use a Gaussian process model to capture and estimate the heterogeneity of air-dose rates across the domain. Our results have shown that this approach allows us to select monitoring locations in a systematic manner such that the heterogeneity of air dose rates is captured by the minimal number of monitoring locations.
Nagasawa, Makoto*; Qin, H.-B.*; Yamaguchi, Akiko; Takahashi, Yoshio*
Chemistry Letters, 49(8), p.909 - 911, 2020/08
Times Cited Count：0 Percentile：100(Chemistry, Multidisciplinary)Machida, Masahiko; Yamada, Susumu; Iwata, Ayako; Otosaka, Shigeyoshi; Kobayashi, Takuya; Watanabe, Masahisa; Funasaka, Hideyuki; Morita, Takami*
Journal of Nuclear Science and Technology, 57(8), p.939 - 950, 2020/08
Times Cited Count：0 Percentile：100(Nuclear Science & Technology)After direct discharges of highly contaminated water of the Fukushima Daiichi Nuclear Power Plant (1F) from April to May 2011, Kanda suggested that relatively small amounts of run-off of radionuclides from the 1F port into the Fukushima coastal region subsequently continued by his estimation method. However, the estimation period was limited to up to September 2012. Therefore, this paper estimates the discharge inventory up to June 2018. In the missing period, the Japanese government and Tokyo Electric Power Company Holdings have continued efforts to stop the discharge, and consequently, the radionuclide concentration in seawater inside the 1F port has gradually diminished. We show the monthly discharge inventory of 
Cs up to June 2018 by two methods, i.e., Kanda method partially improved by the authors and a more sophisticated method using Voronoi tessellation reflecting the increase in the number of monitoring points inside the 1 F port. The results show that the former always yields overestimated results compared with the latter, but the ratio of the former to the latter is less than one order of magnitude. Using these results, we evaluate the impact of the discharge inventory from the 1F port into the coastal area and radiation dose upon fish ingestion.
Kawamura, Takuma; Idomura, Yasuhiro
Journal of Visualization, 23(4), p.695 - 706, 2020/08
Times Cited Count：0 Percentile：100(Computer Science, Interdisciplinary Applications)An in-situ visualization system based on the particle-based volume rendering offers a highly scalable and flexible visual analytics environment based on multivariate volume rendering. Although it showed excellent computational performance on the conventional CPU platforms, accelerated computation on the latest many core platforms revealed performance bottlenecks related to a function parser and particles I/O. In this paper, we develop a new SIMD-aware function parser and an asynchronous data I/O method based on task-based thread parallelization. Numerical experiments on the Oakforest-PACS, which consists of 8208 Intel Xeon Phi7250 (Knights Landing) processors, demonstrate an order of magnitude speedup with keeping improved strong scaling up to 100 k cores.
WB-STEM observation of dislocation loop behavior in reactor pressure vessel steel during post-irradiation annealingDu, Y.*; Yoshida, Kenta*; Shimada, Yusuke*; Toyama, Takeshi*; Inoue, Koji*; Arakawa, Kazuto*; Suzudo, Tomoaki; Milan, K. J.*; Gerard, R.*; Onuki, Somei*; et al.
Materialia, 12, p.100778_1 - 100778_10, 2020/08
In order to ensure the integrity of the reactor pressure vessel in the long term, it is necessary to understand the effects of irradiation on the materials. In this study, irradiation-induced dislocation loops were observed in neutron-irradiated reactor pressure vessel specimens during annealing using our newly developed WB-STEM. It was confirmed that the proportion of 
loops increased with increasing annealing temperature. We also succeeded in observing the phenomenon that two 
loops collide into a loop. Moreover, a phenomenon in which dislocation loops decorate dislocations was also observed, and the mechanism was successfully explained by molecular dynamics simulation.
Kawai, Chika*; Idomura, Yasuhiro; Ogawa, Yuichi*; Yamada, Hiroshi*
Physics of Plasmas, 27(8), p.082302_1 - 082302_11, 2020/08
Times Cited Count：0 Percentile：100(Physics, Fluids & Plasmas)Self-organization in the toroidal electron temperature gradient driven (ETG) turbulence is investigated based on a global gyrokinetic model in a weak magnetic shear configuration. Because of global profile effects, toroidal ETG modes with higher toroidal mode number n are excited at the outer magnetic surfaces, leading to strong linear wave dispersion. The resulting anisotropic wave turbulence boundary and the inverse energy cascade generate the self-organization of zonal flows, which is the unique mechanism in the global gyrokinetic model. The self-organization is confirmed both in the decaying turbulence initialized by random noises and in the toroidal ETG turbulence. It is also shown that the self-organization process generates zonal flows and isotropic eddies depending on a criterion parameter, which is determined by the ion to electron temperature ratio and the turbulence intensity.
Ito, Etsuko*; Nagai, Yuki
Journal of High Energy Physics (Internet), 2020(7), p.7_1 - 7_31, 2020/07
Times Cited Count：0 Percentile：100no abstracts in English
Nagai, Yuki; Okumura, Masahiko; Kobayashi, Keita*; Shiga, Motoyuki
Physical Review B, 102(4), p.041124_1 - 041124_6, 2020/07
Times Cited Count：1 Percentile：31.73(Materials Science, Multidisciplinary)no abstracts in English
Kheirkhah, M.*; Yan, Z.*; Nagai, Yuki; Marsiglio, F.*
Physical Review Letters, 125(1), p.017001_1 - 017001_8, 2020/07
Times Cited Count：0 Percentile：100(Physics, Multidisciplinary)no abstracts in English
Hasegawa, Yuta; Onodera, Naoyuki; Idomura, Yasuhiro
Dai-25-Kai Nippon Keisan Kogaku Koenkai Rombunshu (CD-ROM), 4 Pages, 2020/06
We developed a GPU-based CFD code using a mesh-refined lattice Boltzmann method (LBM), which enables ensemble simulations for wind and plume dispersion in urban cities. The code is tuned for Pascal or Volta GPU architectures, and is able to perform real-time wind simulations with several kilometers square region and several meters of grid resolution. We examined the developed code against the field experiment JU2003 in Oklahoma City. In the comparison, wind conditions showed good agreements, and the ensemble-averaged and maximum values of tracer concentration satisfied the factor 2 agreements.
Onodera, Naoyuki; Idomura, Yasuhiro; Ali, Y.*; Shimokawabe, Takashi*; Aoki, Takayuki*
Dai-25-Kai Nippon Keisan Kogaku Koenkai Rombunshu (CD-ROM), 4 Pages, 2020/06
We have developed the stencil-based CFD code JUPITER for simulating three-dimensional multiphase flows. A GPU-accelerated Poisson solver based on the preconditioned conjugate gradient (P-CG) method with a multigrid preconditioner was developed for the JUPITER with block-structured AMR mesh. All Poisson kernels were implemented using CUDA, and the GPU kernel function is well tuned to achieve high performance on GPU supercomputers. The developed multigrid solver shows good convergence of about 1/7 compared with the original P-CG method, and 
3 speed up is achieved with strong scaling test from 8 to 216 GPUs on TSUBAME 3.0.
