Meso-timescale atomistic simulations on coalescence process of He bubbles in Fe by SEAKMC method

Yamamoto, Yojiro*; Hayakawa, Sho*; Okita, Taira*; Itakura, Mitsuhiro

Computational Materials Science, 229, p.112389_1 - 112389_9, 2023/10

https://doi.org/10.1016/j.commatsci.2023.112389

He bubbles are characteristic microstructures under fusion reactor conditions. They approach and coalesce through their own migration, which significantly impacts the microstructure and material properties. However, these processes, which involve multiple migrations of metal atoms, cannot be treated by molecular dynamics (MD) due to its timescale limitation. In this study, self-evolving atomistic kinetic Monte Carlo (SEAKMC) was used to expand the timescale and reproduce bubble coalescences in Fe. To enhance selections of events that led to the process by avoiding trivial events with an extremely low activation energy such as tiny vibrations of a He atom or short-range displacements of the Fe atom, we introduced two algorithms into SEAKMC, a two-step saddle point search for the former measure and setting a threshold for a displacement distance of the Fe atom for the latter. Furthermore, by adding another algorithm to set an upper bound for the activation energy to prevent selections of events with an impractically high activation energy, we succeeded to reproduce the change in the configuration from dumbbell to elliptical up to a simulated time of s, 8 orders longer than MD timescales. The developed method is effective for analyzing microstructures of metallic materials containing light elements and is the only method that can reach timescales comparable to those of experiments.

Initial yield of hydrated electron production from water radiolysis based on first-principles calculation

Kai, Takeshi; Toigawa, Tomohiro; Matsuya, Yusuke*; Hirata, Yuho; Tezuka, Tomoya*; Tsuchida, Hidetsugu*; Yokoya, Akinari*

RSC Advances (Internet), 13(11), p.7076 - 7086, 2023/03

https://doi.org/10.1039/D2RA07274B

Scientific insights of water radiolysis are widely used in the life sciences and so on, however, the formation mechanism of radicals, a product of water radiolysis, is still not well understood. We are challenging to develop a simulation code to solve this formation mechanism from the viewpoint of radiation physics. Our first-principles calculations have revealed that the behavior of secondary electrons in water is governed not only by collisional effects but also by polarization effects. Furthermore, from the predicted ratio of ionization to electronic excitation, based on the spatial distribution of secondary electrons, we successfully reproduce the initial yield of hydrated electrons predicted in terms of radiation chemistry. The code provides us a reasonable spatiotemporal connection from radiation physics to radiation chemistry. Our findings are expected to provide newly scientific insights for understanding the earliest stages of water radiolysis.

Investigation of Cu diffusivity in Fe by a combination of atom probe experiments and kinetic Monte Carlo simulation

Zhao, C.*; Suzudo, Tomoaki; Toyama, Takeshi*; Nishitani, Shigeto*; Inoue, Koji*; Nagai, Yasuyoshi*

Materials Transactions, 62(7), p.929 - 934, 2021/07

https://doi.org/10.2320/matertrans.MT-M2021028

We succeeded in measuring the diffusion coefficient of Cu in Fe in a low temperature range that had not been measured so far. Since the diffusion couple, which is a general method for measuring the diffusion coefficient, can be applied only at high temperature, atom probe tomography and Cu precipitation rate theory were used in this study. The estimated diffusion coefficient was found to be more reliable than that obtained in previous studies. Therefore, it is considered that the estimation by the atom probe provided higher accuracy. Furthermore, the kinetic Monte Carlo simulation revealed that the diffusion coefficient estimated by this method tends to be slightly overestimated as the temperature decreases.

Dynamic behavior of secondary electrons produced by a high-energy electron in liquid water

Kai, Takeshi; Yokoya, Akinari*; Fujii, Kentaro*; Watanabe, Ritsuko*

Yodenshi Kagaku, (8), p.11 - 17, 2017/03

It is thought to that the biological effects such as cell death or mutation are induced by complex DNA damage which are formed by several damage sites within a few nm. We calculated dynamic behavior of secondary electrons produced by primary electron and positon of high energy in water whose composition ratio is similar to biological context. The secondary electrons induce the ionization or electronic excitation near the parent cations. The decelerated electrons about 10% are distributed to their parent cations by the attractive Coulombic force. From the results, we predicted the following formation mechanism for the complex DNA damage. The electrons ejected from DNA could induce the ionization or the electronic excitation within the DNA. The electrons attracted by the Coulombic force are pre-hydrated in water layer of the DNA. The pre-hydrated electrons could induce to the DNA damage by dissociative electron transfer. As the results, the complex DNA damage with 1 nm could be formed by the interaction of not only the primary electron or positon but also the secondary electrons.

Experiment and analyses for 14 MeV neutron streaming through a dogleg duct

Yamauchi, Michinori*; Ochiai, Kentaro; Morimoto, Yuichi*; Wada, Masayuki*; Sato, Satoshi; Nishitani, Takeo

Radiation Protection Dosimetry, 116(1-4), p.542 - 546, 2005/12

https://doi.org/10.1093/rpd/nci236

no abstracts in English

Intermediate-range order in vitreous SiO and GeO

Kohara, Shinji*; Suzuya, Kentaro

Journal of Physics; Condensed Matter, 17(5), p.S77 - S86, 2005/02

https://doi.org/10.1088/0953-8984/17/5/009

The total structure factors, S(Q), obtained from high-energy X-ray and neutron diffraction measurements on vitreous SiO (v-SiO) and vitreous GeO (v-GeO) have been analysed by the reverse Monte Carlo (RMC) modelling technique to generate a three-dimensional structural model. The bond angle distributions and the ring size distributions from the model indicated that the sixfold ring and six- and sevenfold rings are dominant in v-SiO and v-GeO, respectively. However, the fraction of threefold rings of Ge in v-GeO is larger than that of Si in v-SiO glass. These features are consistent with the published neutron diffraction and Raman scattering studies.

Study on advancement of counting using mathematical simulation

Kinase, Sakae

RIST News, (37), p.10 - 19, 2004/03

no abstracts in English

Present Status of Monte Carlo Seminar for Sub-criticality Safety Analysis in Japan

Sakurai, Kiyoshi; Nojiri, Ichiro*

JAERI-Conf 2003-019, p.855 - 857, 2003/10

https://jopss.jaea.go.jp/pdfdata/JAERI-Conf-2003-019-Part1.pdf

This paper provides overview of sub-criticality safety analysis seminar (July 2000-July 2003, JAERI, total 40 engineers from universities, research institutes and enterprises) for nuclear fuel cycle facility with the Monte Carlo method in Japan. MCNP-4C2 system (MS-DOS version) was installed in each note-type personal computer. Fundamental theory of reactor physics and Monte Carlo simulation including MCNP-4C manual was lectured. Effective neutron multiplication factor and neutron spectrum were calculated for JCO deposit tank, JNC uranium solution storage tank, JNC plutonium solution storage tank and JAERI TCA core. In the seminar, methodology of safety management for nuclear fuel cycle facility was discussed in order to prevent criticality accident.

Analytical representation for neutron streaming through slits in fusion reactor blanket by Monte Carlo calculation

Sato, Satoshi; Maki, Koichi*

Fusion Engineering and Design, 65(4), p.501 - 524, 2003/07

https://doi.org/10.1016/S0920-3796(03)00003-6

no abstracts in English

Acceleration of criticality analysis solution convergence by matrix eigenvector for a system with weak neutron interaction

Nomura, Yasushi; Takada, Tomoyuki; Kadotani, Hiroyuki*; Kuroishi, Takeshi

JAERI-Tech 2003-020, 88 Pages, 2003/03

JAERI-Tech-2003-020.pdf:4.31MB

no abstracts in English