Long-timescale transformations of self-interstitial atom clusters of Cu using the SEAKMC method; The Effect of setting an activation energy threshold for saddle point searches

早川 頌*; 山本 耀二郎*; 沖田 泰良*; 板倉 充洋; 鈴木 克幸*

Computational Materials Science, 218, p.111987_1 - 111987_10, 2023/02

https://doi.org/10.1016/j.commatsci.2022.111987

On-the-fly kinetic Monte Carlo (kMC), a computational technique for atomistic simulations, has attracted attention because it increases the simulation timescale beyond that of molecular dynamics (MD) simulations while maintaining atomistic fidelity. However, for most kMC methods, when events with high and low activation energies coexist in the event list, trivial events with extremely low activation energies that do not essentially affect the phenomena of interest, so-called flicker events, are frequently selected, making it challenging to observe the key dynamics. In this study, we use Self-Evolving Atomistic kMC (SEAKMC), one of the on-the-fly kMC methods, to model the unstable-to-stable transformations of irregular three-dimensional self-interstitial-atom (SIA) clusters in Cu generated through collision cascade. By setting an activation energy threshold once every five steps, transformations into stable configurations are enhanced. The algorithm renders the simulation timescales one or two orders of magnitude longer than those possible with MD simulations. Further, the probability of transformations into stable configurations is increased by 40 times compared to that of the original SEAKMC method. In addition, we find that the stable configurations obtained by the transformation of the SIA clusters are mostly Frank loops. In summary, this new algorithm for the SEAKMC method helps to resolve the inefficiency of kMC methods resulting from the selection of flicker events and will aid the study of meso-timescale atomistic dynamics.

Development of spin-contrast-variation neutron powder diffractometry for extracting the structure factor of hydrogen atoms

三浦 大輔*; 熊田 高之; 関根 由莉奈; 元川 竜平; 中川 洋; 大場 洋次郎; 大原 高志; 高田 慎一; 廣井 孝介; 森川 利明*; et al.

Journal of Applied Crystallography, 54(2), p.454 - 460, 2021/04

AA2020-0724.pdf:2.05MB

https://doi.org/10.1107/S1600576721000303

山形大学が原子核物理実験用に開発した結晶試料の核スピン偏極技術を、スピンコントラスト偏極中性子回折測定法に展開し、水素核偏極化されたグルタミン酸を用いて粉末結晶試料中の水素の配向および凝集・分散などの構造情報を抽出できることを実証した。

scattering length from photoproduction on the proton near the reaction threshold

石川 貴嗣*; 藤村 寿子*; 深澤 宏司*; 橋本 亮*; He, Q.*; 本多 佑記*; 保坂 淳; 岩田 高広*; 甲斐田 俊*; 笠木 治郎太*; et al.

Physical Review C, 101(5), p.052201_1 - 052201_6, 2020/05

https://doi.org/10.1103/PhysRevC.101.052201

Photoproduction of the omega meson on the proton has been experimentally studied near the threshold. The total cross sections are determined at incident energies ranging from 1.09 to 1.15 GeV. The 1/2 and 3/2 spin-averaged scattering length and effective range between the CO meson and proton are estimated from the shape of the total cross section as a function of the incident photon energy: = (-0.97 + (0.07 ) fm and = (+2.78 ) + (-0.01 ) fm, resulting in a repulsive force. The real and imaginary parts for and are determined separately for the first time. A small -wave contribution does not affect the obtained values.

Investigation of main radiation source above shield plug of Unit 3 at Fukushima Daiichi Nuclear Power Station

平山 英夫*; 近藤 健次郎*; 鈴木 征四郎*; 谷村 嘉彦; 岩永 宏平*; 永田 寛*

EPJ Web of Conferences, 153, p.08010_1 - 08010_3, 2017/09

https://doi.org/10.1051/epjconf/201715308010

福島第一原子力発電所3号機のシールドプラグ上は高線量率となっており、この主要な線源を調査するために鉛製コリメータ付CdZnTe検出器を用いて光子線の波高分布を測定した。その結果、低エネルギー光子線の寄与が大きいことがわかった。0.662MeV光子のピーク計数率から、60cm厚コンクリート製のシールドプラグ1層目下部のCs-137放射能密度は、8.110 5.710Bq/cmであると評価された。Cs-137が、半径6mのシールドプラグの下部隙間に、シールドプラグ上5箇所で評価した放射能密度の平均値2.610Bq/cmで均一に付着しているとすると、Cs-137の合計放射能は30PBqと見積もられる。

Energy-resolved small-angle neutron scattering from steel

大場 洋次郎*; 諸岡 聡; 大石 一城*; 鈴木 淳市*; 高田 慎一; 佐藤 信浩*; 井上 倫太郎*; 土山 聡宏*; Gilbert, E. P.*; 杉山 正明*

Journal of Applied Crystallography, 50(2), p.334 - 339, 2017/04

https://doi.org/10.1107/S1600576717000279

Recent progress of pulsed neutron sources has enabled energy-resolved analysis of neutron attenuation spectra, which include information on neutron scattering. In this study, a new analysis technique for small-angle neutron scattering (SANS) is demonstrated. A clear difference is observed in the neutron attenuation spectra between steels with different nanostructures; this difference can be understood as arising from attenuation due to SANS. The neutron attenuation spectra, calculated from the corresponding SANS profiles, agree well with the experimentally observed attenuation spectra. This result indicates that measurement of neutron attenuation spectra may enable the development of a novel experimental technique, i.e. energy-resolved SANS (ESANS).

Magnetic scattering in the simultaneous measurement of small-angle neutron scattering and Bragg edge transmission from steel

大場 洋次郎*; 諸岡 聡; 大石 一城*; 佐藤 信浩*; 井上 倫太郎*; 足立 望*; 鈴木 淳市*; 土山 聡宏*; Gilbert, E. P.*; 杉山 正明*

Journal of Applied Crystallography, 49(5), p.1659 - 1664, 2016/10

https://doi.org/10.1107/S1600576716013133

Pulsed neutron sources enable the simultaneous measurement of small-angle neutron scattering (SANS) and Bragg edge transmission. This simultaneous measurement is useful for microstructural characterization in steel. Since most steels are ferromagnetic, magnetic scattering contributions should be considered in both SANS and Bragg edge transmission analyses. An expression for the magnetic scattering contribution to Bragg edge transmission analysis has been derived. The analysis using this expression was applied to Cu steel. The ferrite crystallite size estimated from this Bragg edge transmission analysis with the magnetic scattering contribution was larger than that estimated using conventional expressions. This result indicates that magnetic scattering has to be taken into account for quantitative Bragg edge transmission analysis. In the SANS analysis, the ratio of magnetic to nuclear scattering contributions revealed that the precipitates consist of body-centered cubic CuFe and pure Cu, which probably has 9R structure including elastic strain and vacancies. These results show that effective use of the magnetic scattering contribution allows detailed analyses of steel microstructure.

Non-destructive texture measurement of steel sheets with compact neutron source "RANS"

高村 正人*; 池田 義雅*; 須長 秀行*; 竹谷 篤*; 大竹 淑恵*; 鈴木 裕士; 熊谷 正芳*; 浜 孝之*; 大場 洋次郎*

Journal of Physics; Conference Series, 734(Part B), p.032047_1 - 032047_4, 2016/08

https://doi.org/10.1088/1742-6596/734/3/032047

中性子回折法は、中性子線の優れた透過能を活かすことで、金属材料のバルク集合組織を測定できる技術として知られている。しかしながら、この測定技術は、原子炉や加速器施設などの大型実験施設を必要とするため、あまり広く利用されていないのが現状である。一方、理研小型中性子源(RANS)は、実験室レベルで容易に利用できる中性子源として開発されている。本研究では、RANSを用いることにより、塑性変形した鋼板の集合組織の変化を捉えることに成功した。本結果は、金属材料のミクロ組織解析に対する小型中性子源の可能性を示すものであり、塑性変形挙動のより良い理解につながるものと期待される。

焼却灰のセメント固化試験手引書

中山 卓也; 川戸 喜実; 大杉 武史; 嶋崎 竹二郎; 花田 圭司; 鈴木 眞司; 榊原 哲朗; 中澤 修; 目黒 義弘

JAEA-Technology 2014-046, 56 Pages, 2015/03

JAEA-Technology-2014-046.pdf:7.61MB

日本原子力研究開発機構では、保有する原子力施設等の研究開発活動で発生した放射性の可燃性及び難燃性廃棄物を、減容のため焼却処理をしている。焼却処理により発生した焼却灰はセメント固化して処分する計画としている。焼却灰は各拠点で発生するが、焼却炉型や廃棄物により特徴が異なるため、セメントの固化条件を設定するための基礎試験を拠点毎に行い、データを取得する必要がある。また、セメント固化試験においては、共通に評価すべき項目があるため、統一した手順で試験を進めていくことが重要である。本手引書は、セメント固化処理設備の設計に向けた基礎的なデータ取得を計画する際に、試験方法や条件設定の参考として利用するために作成した。焼却灰のセメント固化試験において評価すべき項目として、法規制において廃棄体に求められる要件について整理し、一軸圧縮強度や流動性などの技術的な7つの評価項目を抽出した。試験を計画する際に必要となる焼却灰, セメント, 水, 混和材料の選定方法の項目、試験固化体の作製手順の項目及び膨張、一軸圧縮強度、溶出量等の評価の方法の項目については、これまでの知見から注意すべき点を記載した。同時に、固化条件の最適化に向けた試験フロー及び調整の指針についてまとめた。最後に、各拠点でセメント固化試験に着手する際の助けとなるよう、目標とする固化条件を満足する固化可能な範囲の目安及び固化技術開発の課題について取りまとめたものである。

Cesium-adsorption behavior of weathered biotite from Fukushima Prefecture depends on the degree of vermiculitization

山田 裕久*; 横山 信吾*; 渡部 雄二郎*; 鈴木 正哉*; 鈴木 伸一; 八田 珠郎*

日本イオン交換学会誌, 25(4), p.207 - 211, 2014/11

http://doi.org/10.5182/jaie.25.207

We investigate the Cs-adsorption behavior of weathered biotites collected from Domiki, Mankei, Tozawa, and Yatsuzaku (in Fukushima) by changing the initial concentration of Cs in a solution. The degree of weathering of the samples increased in the following order: Domeki sample Tozawa Mankei Yatsuzaku. A characteristic feature of the Domeki sample was distortion of the biotite layer. The Tozawa sample had an even greater degree of distortion of the biotite layer. In the Mankei sample, hydrobiotite and randomly interstratified biotite-vermiculite were observed with distorted biotite. The Yatsuzaku sample contained vermiculite with hydrobiotite and distorted biotite. The Cs adsorption ratio was associated with the initial Cs concentration of the solution. The Cs adsorption ratio of samples in an initial solution of 1 to 100 ppm Cs was about 99%; it decreased with increasing Cs concentration in the solution. Dependency of Cs adsorption behavior on the degree of weathering of biotite was clearly observed in the Cs concentration range of 300 to 1000 ppm. With increasing degree of weathering, the rate of decrease in Cs adsorption ratio with increasing initial Cs concentration in the solution became slower and the maximum amount of Cs adsorbed by the sample increased. These results confirm that weathered phyllosilicates, vermiculite, interstratified biotite-vermiculite, and distorted biotite play important roles in Cs adsorption.

Local strain and its influence on mechanical-electromagnetic properties of twisted and untwisted ITER NbSn strands

長村 光造*; 町屋 修太郎*; 土屋 佳則*; 鈴木 裕士; 菖蒲 敬久; 佐藤 真直*; 辺見 努; 布谷 嘉彦; 落合 庄治郎*

Superconductor Science and Technology, 25(5), p.054010_1 - 054010_9, 2012/05

https://doi.org/10.1088/0953-2048/25/5/054010

It is important to evaluate the local strain exerted on superconducting filaments in NbSn strands, because it influences both superconducting and mechanical properties, in particular for the ITER project. The local strain in the twisted and untwisted NbSn strands was directly measured at room temperature as well as at low temperatures by means of quantum beam techniques. The interrelation between the force-free strain and the intrinsic strain showing a maximum critical current was considered on the basis of the present experimental data as well as the recent theory. The thermal strains along both directions parallel and transverse to the strand axis were numerically evaluated. The force-free strain along the axial direction is deduced to be distributed among grains with different crystal orientation with respect to the axial direction. It is suggested that this fact affects the definition of intrinsic strain.