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

https://doi.org/10.2320/matertrans.MT-M2023106

We attempted to calculate the hydrogen trapping energies on the incoherent interfaces of MgZn precipitates and MgSi 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 MgSi in the aluminum matrix.

Investigation of the electronic structure of the MgZnY alloy using X-ray photoelectron spectroscopy

Miyazaki, Hidetoshi*; Akatsuka, Tatsuyoshi*; Kimura, Koji*; Egusa, Daisuke*; Sato, Yohei*; Itakura, Mitsuhiro; Takagi, Yasumasa*; Yasui, Akira*; Ozawa, Kenichi*; Mase, Kazuhiko*; et al.

Materials Transactions, 64(6), p.1194 - 1198, 2023/06

https://doi.org/10.2320/matertrans.MT-MD2022019

We investigated the electronic structure of the MgZnY alloy using hard and soft X-ray photoemission spectroscopy and electronic band structure calculations to understand the mechanism of the phase stability of this material. Electronic structure of the MgZnY alloy showed a semi-metallic electronic structure with a pseudo-gap at the Fermi level. The observed electronic structure of the MgZnY alloy suggests that the presence of a pseudogap structure is responsible for phase stability.

STEM-EELS/EDS chemical analysis of solute clusters in a dilute mille-feuille-type Mg-Zn-Y alloy

Sato, Yohei*; Egusa, Daisuke*; Miyazaki, Hidetoshi*; Kimura, Koji*; Itakura, Mitsuhiro; Terauchi, Masami*; Abe, Eiji*

Materials Transactions, 64(5), p.950 - 954, 2023/05

https://doi.org/10.2320/matertrans.MT-MD2022023

Dilute Mg-Zn-Y alloy with a mille-feuille structure (MFS) exhibits a mechanical strength comparable to Mg-Zn-Y alloy with long period stacking/ordered (LPSO) structure through kink deformation. In order to deepen understanding the thermal stability of the MFS-type Mg alloys, it is required to clarify the solute cluster structures composed of Zn and Y in solute enriched stacking faults (SESFs). In this study, electron energy-loss and energy dispersive X-ray spectroscopy based on scanning transmission electron microscopy (STEM-EELS/EDS) were conducted to investigate the electronic structure and composition of Zn and Y in the SESFs of the MFS-Mg alloy. Zn-L2,3 spectra indicated that the valence charges of Zn in the dilute Mg alloy were different from that of the LPSO-type Mg-Zn-Y alloy. In addition, the intensity ratio of L3/L2 in Y-L2,3 spectrum of the dilute MFS-Mg alloy was larger than that of the LPSO-Mg alloy, reflecting the electron occupancies of 4d3/2 and 4d5/2 orbitals of Y atoms were different from those of the LPSO-Mg alloys. STEM-EELS analysis of the SESF composition in the dilute MFS-Mg alloy indicated that the Zn/Y ratio should be lower than that of the LPSO-Mg alloy, which was confirmed also by STEM-EDS measurements. These results indicate that the cluster structure in the SESFs of the dilute MFS-Mg alloy should be different from the ideal Zn6Y8 cluster in the LPSO-type Mg-Zn-Y alloys.

DFT calculation of high-angle kink boundary in 18R-LPSO alloy

Itakura, Mitsuhiro; Yamaguchi, Masatake; Egusa, Daisuke*; Abe, Eiji*

Materials Transactions, 64(4), p.813 - 816, 2023/04

https://doi.org/10.2320/matertrans.MT-MD2022010

Verification of fuel assembly bowing analysis model for core deformation reactivity evaluation

Doda, Norihiro; Uwaba, Tomoyuki; Ohgama, Kazuya; Yoshimura, Kazuo; Nemoto, Toshiyuki*; Tanaka, Masaaki; Yamano, Hidemasa

Nihon Kikai Gakkai Kanto Shibu Dai-29-Ki Sokai, Koenkai Koen Rombunshu (Internet), 5 Pages, 2023/03

An evaluation method for reactivity feedback due to core deformation during reactor power increase in sodium-cooled fast reactors is being developed for realistic core design evaluation. In this evaluation method, fuel assembly bowing was modeled with a beam element of the finite element method, and the assembly's pad contact between adjacent assemblies was modeled with a dedicated element which could consider the wrapper tube cross-sectional distortion and the pad stiffness depending on pad contact conditions. This fuel assembly bowing analysis model was verified for thermal bowing of a single assembly and assembly pad contact between adjacent assemblies in a core as past benchmark problems. The calculation results by this model showed good agreement with those of reference solutions of theoretical solutions or results by participating institutions in the benchmark. This study confirmed that the analysis model was able to calculate thermal assembly bowing appropriately.

ACE-FRENDY-CBZ; A New neutronics analysis sequence using multi-group neutron transport calculations

Chiba, Go*; Yamamoto, Akio*; Tada, Kenichi

Journal of Nuclear Science and Technology, 60(2), p.132 - 139, 2023/02

https://doi.org/10.1080/00223131.2022.2087783

A new multi-group neutronics analysis sequence ACE-FRENDY-CBZ is proposed. This sequence is free from uses of any application libraries; with the ACE files as the starting point, multi-group cross section data of media comprising a target system are calculated with the FRENDY code, and multi-group neutron transport calculations are performed with modules of the CBZ code system. The ACE-FRENDY-CBZ sequence was tested against the eight fast neutron systems, and good agreement with the reference Monte Carlo results was obtained within 30 pcm differences in the bare systems and the thorium-reflected system, and approximately 100 pcm differences in the uranium-reflected systems. The use of the current-weighted total cross sections in the multi-group neutron transport calculations had non-negligible impacts over 100 pcm on k-eff, and the calculations with the current-weighted total cross sections systematically underestimated k-eff in the uranium-reflected systems.

Fatigue crack non-propagation behavior of a gradient steel structure from induction hardened railway axles

Zhang, H.*; Wu, S. C.*; Ao, N.*; Zhang, J. W.*; Li, H.*; Zhou, L.*; Xu, P. G.; Su, Y. H.

International Journal of Fatigue, 166, p.107296_1 - 107296_11, 2023/01

https://doi.org/10.1016/j.ijfatigue.2022.107296

Molecular dynamics simulation to elucidate effects of spatial geometry on interactions between an edge dislocation and rigid, impenetrable precipitate in Cu

Tsugawa, Kiyoto*; Hayakawa, Sho*; Okita, Taira*; Aichi, Masaatsu*; Itakura, Mitsuhiro; Suzuki, Katsuyuki*

Computational Materials Science, 215, p.111806_1 - 111806_8, 2022/12

https://doi.org/10.1016/j.commatsci.2022.111806

Calculations for radioactivity evaluation of research reactors for near surface disposal and their application methods

Kochiyama, Mami

Kaku Deta Nyusu (Internet), (133), p.76 - 81, 2022/10

http://www.aesj.or.jp/~ndd/ndnews/No133.html

The outline of the presentation at the joint session of Research Committee for Nuclear Data and Subcommittee on Nuclear Data in the Atomic Energy Society of Japan 2022 Autumn Meeting was contributed to Nuclear Data News. As part of the study on the near surface disposal of waste from research facilities, we are studying a method for evaluating the radioactivity inventory of waste generated by the dismantling of research reactors. In the radioactivity evaluation of the research reactor, we have investigated the method of calculating the neutron transport in the reactor and using the obtained neutron spectrum to calculate the activation of the internal structure by the ORIGEN-S code. In recent years, we have introduced and evaluated libraries created based on JENDL-4.0 and JENDL/AD-2017, and we will introduce the status of their examination. And we will introduce how to apply the results obtained by the radioactivity evaluation calculation to burial disposal.

Development of evaluation method for core deformation reactivity in sodium-cooled fast reactor; Verification of core deformation reactivity evaluation based on first-order perturbation theory

Doda, Norihiro; Kato, Shinya; Iida, Masaki*; Yokoyama, Kenji; Tanaka, Masaaki

Proceedings of 12th Japan-Korea Symposium on Nuclear Thermal Hydraulics and Safety (NTHAS12) (Internet), 8 Pages, 2022/10

In the conventional core design in sodium-cooled fast reactors (SFRs), negative reactivity feedback due to core deformation was neglected because of large uncertainty in analytical evaluation. To optimize core design, it is necessary to develop an analytical evaluation method and eliminate excessive conservativeness. An evaluation method for core deformation reactivity has been developed by coupling analysis of neutronics, thermal-hydraulics, and structural mechanics. For the verification study of the neutronics calculation method, the reactivity was calculated for the deformed core geometry in which the fuel assembly (FA) moved horizontally in the radial direction for each row from the core center. Compared to reference values derived from Monte Carlo calculations, the calculated reactivity due to FA displacement agreed well in the core region and was overestimated in the reflector region. The modification challenges in development of the core deformation model were identified.