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論文

Trivalent lanthanide sorption onto illite in the presence of carbonate; A Study combining thermodynamic sorption modeling, time-resolved laser fluorescence spectroscopy, and parallel factor analysis

杉浦 佑樹; 石寺 孝充; 青柳 登; Mei, H.; 斉藤 拓巳*; 舘 幸男

Applied Clay Science, 258, p.107476_1 - 107476_10, 2024/09

This study performed batch sorption experiments using Eu and Sm as chemical analogs of trivalent actinides to evaluate their sorption behavior onto illite in the presence of dissolved inorganic carbon (DIC). The results were analyzed using a thermodynamic sorption model (TSM), which predicted that Eu/Sm forms ternary-surface complexes with carbonate ions. Time-resolved laser fluorescence spectroscopy (TRLFS) measurements were performed to gather information on the chemical forms of sorbed Eu on illite. Parallel factor analysis (PARAFAC) of the TRLFS data indicated the presence of two Eu chemical species. The pH dependence of the chemical species was consistent with that of the surface species predicted by TSM. The dominant chemical species in the presence of carbonate was inferred to be coordinating carbonate ions based on the fluorescence lifetime, supporting the validity of the TSM.

論文

Liquid water radiolysis induced by secondary electrons generated from MeV-energy carbon ions

土田 秀次*; 手塚 智哉*; 甲斐 健師; 松谷 悠佑*; 間嶋 拓也*; 斉藤 学*

Journal of Chemical Physics, 161(10), p.104503_1 - 104503_8, 2024/09

高速イオンビームは、生体細胞内の水との相互作用によって生成される二次電子などの化学生成物によってDNAに損傷を与えるが、粒子線治療で用いられるブラッグピーク領域におけるこれらの化学生成物の生成過程は完全には理解されていない。この過程を調べるために、真空中の液体水ジェットにMeVエネルギーの炭素ビームを照射したときに生成される放射線分解物の収率を評価する実験を行った。さらに、放射線輸送モンテカルロコードを用いて、入射イオンと二次電子による水中の電離過程をシミュレーションした。その結果、水中でのイオン化の主な原因は二次電子であることがわかった。最後に、これらの素過程は、DNA損傷の形成機構を研究する放射線生物物理学や生化学の発展に寄与することを示す。

論文

Polarized and unpolarized neutron scattering for magnetic materials at the triple-axis spectrometer PONTA in JRR-3

中島 多朗*; 齋藤 開*; 小林 尚暉*; 川崎 卓郎; 中村 龍也; 古川 はづき*; 浅井 晋一郎*; 益田 隆嗣*

Journal of the Physical Society of Japan, 93(9), p.091002_1 - 091002_5, 2024/09

Neutron scattering is a powerful tool to study magnetic structures and cross-correlated phenomena originated from symmetry of the magnetic structures in matter. Among a number of neutron scattering techniques, polarized neutron scattering is quite sensitive to the orientations of the magnetic moments, which are essential to understand microscopic mechanisms of the spin-driven emergent phenomena. Here, we present POlarized Neutron Triple-Axis spectrometer PONTA in the Japan Research Reactor 3 (JRR-3), and show the present capabilities of polarized and unpolarized neutron scattering by introducing recent results from the instrument.

論文

Applicability of fluorine gas surface treatment to control liquid sodium wettability

浪江 将成; 斉藤 淳一; 池田 明日香; 岡 涼太郎*; Kim, J.-H.*

Surfaces (Internet), 7(3), p.550 - 559, 2024/09

The iron (Fe) specimens selected as the substrate metal for this study were surface-treated using fluorine gas, and their wettability with liquid sodium (Na) was evaluated using the sliding angle. Additionally, the surface morphology and binding state were analyzed, and the applicability of wettability control with liquid sodium by fluorination was discussed using the analysis results. Fluorination formed a fluoride layer comprising FeF$$_{2}$$ and FeF$$_{3}$$ bonds on the iron surface. The composition of the fluoride layer varied, depending on the treatment conditions. The surface of the specimen that contains a lot of FeF$$_{3}$$ bonds had a small sliding angle for the liquid sodium droplet and was harder to wet than the untreated specimen. In contrast, the surface of the specimen that contains a lot of FeF$$_{2}$$ bonds had a large sliding angle for the liquid sodium droplet and was easier to wet than the untreated specimen. These results indicate that fluorination is an effective surface modification technique that can be applied to control the wettability of iron with liquid sodium.

論文

Comprehensive extraction study using $$N,N$$-dioctylthiodiglycolamic acid; Effect of S donor on metal extraction

下条 晃司郎; 藤原 伊織*; 斉藤 拓巳*; 大島 達也*

Analytical Sciences, 40(8), p.1429 - 1436, 2024/08

アミド基とカルボン酸をチオエーテル鎖で結合したソフトベース硫黄ドナー配位子である$$N,N$$-ジオクチルチオジグリコール酸(T-DODGAA)を用いて56種類の金属イオンの抽出能力が包括的に調査し、エーテル性酸素原子よりなるハードベースドナー配位子であるN, N-ジオクチルジグリコール酸(DODGAA)との抽出能力を比較した。チオジグリコール酸骨格のp$$K_{a}$$は、電位差滴定により水(0.1M LiCl、25$$^{circ}$$C)中で3.71$$pm$$0.06と算出され、これは、T-DODGAAがDODGAA (p$$K_{a}$$ = 3.54$$pm$$0.03)よりわずかに弱い酸であることを示す。T-DODGAAはプロトン交換反応により56種類の金属イオンから様々な金属イオンを定量的に抽出することができる。T-DODGAAは、Hf(IV)、Cr(III)、Fe(III)、Ni(II)、Cu(II)、Pd(II)、Ag(I)、Au(III)、Hg(II)、Al(III)、Ga(III)、特にソフト金属イオンにたいして高い抽出能を有する。さらに、湿式製錬や金属リサイクルにおけるT-DODGAAの実用可能性を実証するために、金属混合抽出システムにおけるSc(III)、Ni(II)、Co(II)、Pd(II)、Au(III)、In(III)およびGa(II)のようなレアメタルの選択的分離実験を行った。

論文

ADS用窒化物燃料ふるまい解析コードの整備

柴田 裕樹; 齋藤 裕明; 林 博和; 高野 公秀

日本原子力学会和文論文誌(インターネット), 23(3), p.74 - 80, 2024/08

放射性廃棄物の減容化・有害度低減を目指し、使用済核燃料から長寿命放射性核種であるマイナーアクチノイドを分離し、加速器駆動システム(ADS)で核変換する技術の開発が進められている。窒化物燃料はADSによるマイナーアクチノイド含有核変換用燃料の主要な候補燃料形態である。燃料の設計や開発において照射中の窒化物燃料のふるまいを把握することが必要であり、FEMAXI-7を基にした窒化物燃料ふるまい解析モジュールを開発した。PCMIなどの機械的特性に着目し、窒化物燃料ふるまい解析したところ、2年間の照射条件では被覆管破損は起きないことが明らかとなった。

論文

Development of a non-destructive carbon quantification method in iron by negative muon lifetime measurement

二宮 和彦*; 久保 謙哉*; 稲垣 誠*; 吉田 剛*; 竹下 聡史*; 反保 元伸*; 下村 浩一郎*; 河村 成肇*; Strasser, P.*; 三宅 康博*; et al.

Journal of Radioanalytical and Nuclear Chemistry, 333(7), p.3445 - 3450, 2024/07

A novel nondestructive light element analysis method for bulk materials using muon beams was demonstrated. This method is based on the lifetime measurement of muons in a material and performed by measuring muon-decay electrons and identifying elements using the atomic number based on muon lifetimes. Muon irradiation on pure iron and two steel samples with known carbon contents was conducted to prepare a calibration curve for the quantitative analysis. We also performed a muon lifetime measurement for a Japanese sword and successfully determined its carbon content as 0.51 wt% using the calibration curve, without sample destruction.

論文

処理水の海洋放出に伴うトリチウムモニタリングデータの評価

眞田 幸尚; 卜部 嘉*; 齋藤 まどか*; 尻引 武彦*; 御園生 敏治; 舟木 泰智

環境技術, 53(4), p.188 - 193, 2024/07

処理水放出に伴い、国立研究開発法人日本原子力研究機構では、データ公開から1週間以内を目途に海水中のトリチウム濃度の評価を実施し、その結果を意思決定者(原子力規制庁)へ報告する評価方法・体制を構築し運用してきた。ここでは、特に処理水の海洋への放出前後のトリチウム濃度の変動に着目して評価解析結果の概要を報告する。

論文

Lattice dynamics of CH(NH$$_{2}$$)$$_{2}$$PbI$$_{3}$$ and CH(NH$$_{2}$$)$$_{2}$$SnI$$_{3}$$ investigated by inelastic X-ray scattering and comparison of their elastic properties

玉造 博夢; 村上 洋一*; 齋藤 紀子*; 大橋 直樹*; 筒井 智嗣*

Physical Review B, 110(2), p.024301_1 - 024301_8, 2024/07

Using the inelastic X-ray scattering (IXS) technique, we investigate the lattice dynamics of inorganic-organic hybrid iodide perovskites FAPbI$$_{3}$$ and FASnI$$_{3}$$ (FA $$equiv$$ CH(NH$$_{2}$$)$$_{2}$$, formamidinium) in their cubic $$alpha$$ phase and tetragonal $$beta$$ phase. We find that the IXS spectra of FASnI$$_{3}$$ are highly broad at all momentum points, as has been widely observed in the Pb-based halide perovskites. The speeds of sound (phonon group velocities) and absolute values of elastic constants of FASnI$$_{3}$$ are smaller than those of FAPbI$$_{3}$$ in both phases. In addition, no significant difference in the phonon lifetimes of FAPbI$$_{3}$$ and FASnI$$_{3}$$ is observed. These results correlate better with the reported tendency that the lattice thermal conductivity of ASnX$$_{3}$$ is lower than that of APbX$$_{3}$$. We discuss that our results also favor the up-conversion mechanism by acoustic phonons in the phonon bottleneck effect for the long lifetime of hot carriers.

論文

Elastic and inelastic neutron scattering experiments under high pressure in the frustrated antiferromagnet CuFeO$$_{2}$$

寺田 典樹*; Khalyavin, D. D.*; Manuel, P.*; 浅井 晋一郎*; 益田 隆嗣*; 齋藤 開*; 中島 多朗*; 長壁 豊隆

Physical Review B, 110(2), p.024406_1 - 024406_9, 2024/07

フラストレート反強磁性体CuFeO$$_{2}$$は、圧力により、コメンシュレートなコリニアー相(CM1)からいくつかのインコメンシュレートでノンコリニアーな相への複雑な磁気相転移を示す。圧力が磁気相互作用に及ぼす影響を調べるために、高圧下で中性子回折および非弾性中性子散乱実験を行った。圧力が増すと、CM1基底状態は臨界圧力($${P}$$ $$leqq$$ 3GPa)以下でも磁場の印加に対して不安定になる。これは、2.1GPaで臨界磁場$${H_{c1}}$$が7.5Tから4.5Tに大幅に減少したことで確かめられた。さらに、スピン波分散関係のエネルギーギャップは、$$P$$=2.1GPaの圧力印加によって1.0meVから0.88meVに減少する。実験結果をスピン波計算と比較すると、スピン波励起の変化は、一軸異方性項または最近接交換相互作用の分離度のいずれかの減少によって説明できることがわかった。

報告書

HTTR1次ヘリウム循環機フィルタの差圧上昇事象,2; フィルタ付着物の調査と再発防止対策

根本 隆弘; 藤原 佑輔; 荒川 了紀; 長山 侑矢; 長住 達; 長谷川 俊成; 横山 佳祐; 渡部 雅; 大西 貴士; 川本 大樹; et al.

JAEA-Technology 2024-003, 17 Pages, 2024/06

JAEA-Technology-2024-003.pdf:1.91MB

RS-14サイクルに発生した1次ヘリウム循環機フィルタの差圧上昇の原因を調査するため、フィルタ付着物を調査した。調査の結果、フィルタエレメント表面にシリコンオイルに起因する付着物を確認した。この結果から、フィルタ差圧上昇の原因は、1次ヘリウム純化設備ガス循環機のチャコールフィルタの性能劣化により、1次系内にシリコンオイルが混入したためであることが明らかとなった。また、この再発防止対策として、従来の1次ヘリウム純化設備ガス循環機の運転時間による管理に加え、チャコールフィルタの交換頻度を3年毎とする定期交換計画を新たに策定した。

論文

Globular pattern formation of hierarchical ceria nanoarchitectures

青柳 登; 元川 竜平; 奥村 雅彦; 上田 祐生; 斉藤 拓巳*; 西辻 祥太郎*; 田口 富嗣*; 蓬田 匠; 佐崎 元*; 池田 篤史

Communications Chemistry (Internet), 7, p.128_1 - 128_13, 2024/06

Dissipative structures often appear as an unstable counterpart of ordered structures owing to fluctuations that do not form a homogeneous phase. Even a multiphase mixture may simultaneously undergo one chemical reaction near equilibrium and another one that is far from equilibrium. Here, we observed in real-time crystal seed formation and simultaneous nanocrystal aggregation proceeding from tetravalent cerium complexes to ceria nanoparticles in an acidic aqueous solution and investigated the resultant hierarchical nanoarchitecture. The formed particles exhibited two very different size ranges. The hierarchically assembled structures in solutions were ceria colloids, viz. primary core clusters of crystalline ceria and secondary clusters assembled through surface ions. Such self-assembly is widespread in multi-component complex fluids, paradoxically moderating hierarchical reactions. Stability and instability are not only critical but also complementary for co-optimization around the nearby free energy landscape prior to bifurcation.

論文

Post-earthquake rapid resealing of bedrock flow-paths by concretion-forming resin

吉田 英一*; 山本 鋼志*; 淺原 良浩*; 丸山 一平*; 刈茅 孝一*; 齊藤 朱音*; 松井 裕哉; 望月 陽人; 城 まゆみ*; 勝田 長貴*; et al.

Communications Engineering (Internet), 3, p.67_1 - 67_10, 2024/05

地下空洞やボーリング孔のような母岩中の水みちの恒久的な閉塞は、例えば、地下を利用する二酸化炭素貯留や放射性廃棄物処分のような多くの地下利用における長期安全性やその効果の維持を確実にするため必要である。通常用いられるセメント系材料による閉塞では、化学的・物理的な性能低下により十分な恒久性を発揮しない可能性がある。天然のカルサイトのコンクリーションの形成に関する研究により、コンクリーション化剤を用いたより恒久的なシーリング技術が開発された。この技術は、地下研究施設の深度350mの坑道近傍に存在する水みちの閉塞のための原位置試験に適用された。その結果、水みちは短期間に急速に閉塞するとともに、地震(M5.4)による攪乱後も再閉塞していた。また、これにより、岩盤は初期の母岩相当まで透水性が低下しており、この方法による閉塞が恒久的でロバストであることが実証された。

論文

"Invisible" radioactive cesium atoms revealed; Pollucite inclusion in cesium-rich microparticles (CsMPs) from the Fukushima Daiichi Nuclear Power Plant

宮崎 加奈子*; 武原 政人*; 蓑毛 健太*; 堀江 憲路*; 竹原 真美*; 山崎 信哉*; 斉藤 拓巳*; 大貫 敏彦*; 高野 公秀; 塩津 弘之; et al.

Journal of Hazardous Materials, 470(15), p.134104_1 - 134104_11, 2024/05

Radioactive Cs contamination has been one of the central issues in Fukushima and other legacy sites; however, atomic-scale characterization of radioactive Cs has never been successful. Here we report, for the first time, the direct imaging of radioactive Cs atoms using high-resolution high-angle annular dark-field scanning transmission electron microscopy. As inclusions in Cs-rich microparticles, 27-36 wt.% of Cs (as Cs$$_{2}$$O) occurs in a type of zeolite called pollucite. The normalized formula for pollucite are expressed as (Cs,K,Ba)$$_{2.2}$$(Fe$$_{0.84}$$,Zn$$_{0.84}$$,X$$_{0.5}$$)$$_{2.2}$$Si$$_{4.1}$$O$$_{12}$$, (Cs,K,Ba)$$_{1.5}$$(Fe$$_{0.66}$$Zn$$_{0.32}$$X$$_{0.6}$$)$$_{1.6}$$Si$$_{4.6}$$O$$_{12}$$, and (Cs,K,Ba)$$_{1.7}$$(Fe$$_{0.60}$$Zn$$_{0.32}$$X$$_{1.0}$$)$$_{1.9}$$Si$$_{4.4}$$O$$_{12}$$ after normalization with 12 oxygen atoms (X includes other trace cations; Ti, Mn, Rb, Zr, Mo, and Sn). Atomic-resolution image of radioactive Cs atoms are obtained when viewing along the [111] zone axis, a view supported by image simulations using the multi-slice method. The occurrence of pollucite indicates that locally enriched Cs reacted with siliceous substances during meltdowns, presumably through hydrothermal reactions. In case of predominant occurrence of pollucite in debris, incorporation in pollucite structure retards leaching of radioactive Cs. Still, the atomic-resolution imaging of radioactive Cs is an important advance for better understanding the fate of radioactive Cs inside and outside of damaged reactors during severe accidents like Fukushima Daiichi.

論文

Persistent magnetic coherence in magnets

巻内 崇彦*; 日置 友智*; 清水 祐樹*; 星 幸治郎*; Elyasi, M.*; 山本 慧; 横井 直人*; Serga, A. A.*; Hillebrands, B.*; Bauer, G. E. W.*; et al.

Nature Materials, 23(5), p.627 - 632, 2024/05

When excited, a magnetization in a magnet precesses around the field in an anticlockwise manner on a time scale governed by viscous magnetization damping, after which any information carried by the initial actuation seems to be lost. The damping appears to be a fundamental bottleneck for the use of magnets in information processing. Nevertheless, here we demonstrate recall of the magnetization-precession phase after times that far exceed the damping time scale by two orders of magnitude using dedicated two-colour microwave pump-and-probe experiments for a Y$$_{3}$$Fe$$_{5}$$O$$_{12}$$ microstructured film. Time- resolved magnetization state tomography confirms the magnetic persistent coherence (MPC) by revealing a double-exponential decay of the magnetization correlation. We attribute MPC to a feedback effect, viz. coherent coupling of the uniform precession with long-lived excitations at the minima of the spin-wave dispersion relation. Our finding liberates magnetic systems from the strong damping in nanostructures tyranny that limits their use in coherent information storage and processing.

論文

A Systematic approach for the adequacy analysis of a set of experimental databases; Application in the framework of the ATRIUM activity

Baccou, J.*; Glantz, T.*; Ghione, A.*; Sargentini, L.*; Fillion, P.*; Damblin, G.*; Sueur, R.*; Iooss, B.*; Fang, J.*; Liu, J.*; et al.

Nuclear Engineering and Design, 421, p.113035_1 - 113035_16, 2024/05

 被引用回数:0 パーセンタイル:0.05

In the Best-Estimate Plus Uncertainty (BEPU) framework, the use of best-estimate code requires to go through a Verification, Validation and Uncertainty Quantification process (VVUQ). The relevance of the experimental data in relation to the physical phenomena of interest in the VVUQ process is crucial. Adequacy analysis of selected experimental databases addresses this problem. The outcomes of the analysis can be used to select a subset of relevant experimental data, to encourage designing new experiments or to drop some experiments from a database because of their substantial lack of adequacy. The development of a specific transparent and reproducible approach to analyze the relevance of experimental data for VVUQ still remains open and is the topic of this contribution. In this paper, the concept of adequacy initially introduced in the OECD/NEA SAPIUM (Systematic APproach for model Input Uncertainty quantification Methodology) activity is formalized. It is defined through two key properties, called representativeness and completeness, that allows considering the multifactorial dimension of the adequacy problem. A new systematic approach is then proposed to analyze the adequacy of a set of experimental databases. It relies on the introduction of two sets of criteria to characterize representativeness and completeness and on the use of multi-criteria decision analysis method to perform the analysis. Finally, the approach is applied in the framework of the new OECD/NEA ATRIUM activity which includes a set of practical IUQ exercises in thermal-hydraulics to test the SAPIUM guideline in determining input uncertainties and forward propagating them on an application case. It allows evaluating the adequacy of eight experimental databases coming from the Super Moby-dick, Sozzi-Sutherland and Marviken experiments and identifying the most adequate ones.

論文

Nonlinear enhancement of coherent magnetization dynamics

Elyasi, M.*; 山本 慧; 日置 友智*; 巻内 崇彦*; 清水 祐樹*; 齊藤 英治*; Bauer, G. E. W.*

Physical Review B, 109(18), p.L180402_1 - L180402_7, 2024/05

Magnets are interesting materials for classical and quantum information technologies. However, the short decoherence and dephasing times that determine the scale and speed of information networks severely limit the appeal of employing the ferromagnetic resonance. Here we show that the lifetime and coherence of the uniform Kittel mode can be enhanced by three-magnon interaction-induced mixing with the long-lived magnons at the minima of the dispersion relation. Analytical and numerical calculations based on this model explain recent experimental results and predict experimental signatures of quantum coherence.

論文

Determination of $$^{90}$$Sr in highly radioactive aqueous samples via conversion to a kinetically stable 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid complex followed by concentration-separation-fractionation based on capillary electrophoresis-liquid scintillation

大内 和希; 原賀 智子; 廣瀬 和生*; 黒澤 結香*; 佐藤 義行; 渋川 雅美*; 齋藤 伸吾*

Analytica Chimica Acta, 1298, p.342399_1 - 342399_7, 2024/04

 被引用回数:0 パーセンタイル:0.01

従来の高線量試料分析法では被ばくリスクが高く、大量の二次放射性廃棄物が発生することから、放射線放出量を低減できる迅速な分析法が強く望まれている。このニーズに取り組むため、我々は液体シンチレーションカウンティングと2点検出によるキャピラリー過渡的等速電気泳動(ctITP)を組み合わせた$$^{90}$$Sr定量法を開発した。これは、1,4,7,10-テトラアザシクロドデカン-1,4,7,10-テトラ酢酸(DOTA)-$$^{90}$$Sr錯体を1回の操作で分離・分画する方法である。高線量の放射性試料をマイクロリットルレベルで取り扱うことができ、従来のイオン交換法よりも大幅に高速であるこの方法により、実高線量廃棄物中の$$^{90}$$Srを選択的に定量した。ctITPにおける濃縮・分離の成功は、Sr-DOTA錯体が解離不活性であることに起因する。

論文

Microbiome analysis of the restricted bacteria in radioactive element-containing water at the Fukushima Daiichi Nuclear Power Station

藁科 友朗*; 佐藤 朝子*; 比内 浩; Shaikhutdinov, N.*; Shagimardanova, E.*; 森 宙史*; 玉木 聡志*; 斎藤 元文*; 眞田 幸尚; 佐々木 祥人; et al.

Applied and Environmental Microbiology, 90(4), p.e02113-23_1 - e02113-23_23, 2024/04

A major incident occurred at the Fukushima Daiichi Nuclear Power Station following the tsunami triggered by the Tohoku-Pacific Ocean Earthquake in March 2011, whereby seawater entered the torus room in the basement of the reactor building. Here, we identify and analyze the bacterial communities in the torus room water and several environmental samples. Samples of the torus room water (1 $$times$$ 10$$^{9}$$ Bq$$^{137}$$Cs/L) were collected by the Tokyo Electric Power Company Holdings from two sampling points between 30 cm and 1 m from the bottom of the room (TW1) and the bottom layer (TW2). A structural analysis of the bacterial communities based on 16S rRNA amplicon sequencing revealed that the predominant bacterial genera in TW1 and TW2 were similar. TW1 primarily contained the genus Limnobacter, a thiosulfate-oxidizing bacterium. $$gamma$$-Irradiation tests on Limnobacter thiooxidans, the most closely related phylogenetically found in TW1, indicated that its radiation resistance was similar to ordinary bacteria. TW2 predominantly contained the genus Brevirhabdus, a manganese- oxidizing bacterium. Although bacterial diversity in the torus room water was lower than seawater near Fukushima, $$sim$$70% of identified genera were associated with metal corrosion. Latent environment allocation - an analytical technique that estimates habitat distributions and co-detection analyses - revealed that the microbial communities in the torus room water originated from a distinct blend of natural marine microbial and artificial bacterial communities typical of biofilms, sludge, and wastewater. Understanding the specific bacteria linked to metal corrosion in damaged plants is important for advancing decommissioning efforts.

論文

Atomic interactions at the interface between iron or iron fluoride, and sodium by the first-principles calculation

浪江 将成; 斉藤 淳一

Computational Materials Science, 239, p.112963_1 - 112963_7, 2024/04

Atomic interactions at the interface involving iron, iron fluorides (iron (II) fluoride and iron (III) fluoride), and sodium were investigated using first-principles calculations. The wettability with liquid sodium was subsequently examined, focusing on the calculated atomic interactions. From a covalent bonding perspective, iron (II) fluoride exhibited weaker bonds between neighboring atoms in the substrate material than iron (III) fluoride. However, it exhibited relatively strong bonds between the substrate material and sodium atoms. In contrast, iron (III) fluoride had stronger bonds between neighboring atoms in the substrate material, with weaker bonds between the substrate material and sodium atoms. Additionally, in terms of ionic bonding, the contact of the sodium atom with the substrate material increased the charge transfer of the substrate material atom, correlating with the oxidation number of iron. Iron (III) fluoride exhibited the most substantial charge transfer among the substrate materials. The charge transfer from the sodium atom to the atom in contact with it was approximately 2.5 times that of iron. This result underscores the change in electronic states induced by the iron or iron fluoride interface, potentially influencing the wettability between the material surface and liquid sodium.

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