Initialising ...
Initialising ...
Initialising ...
Initialising ...
Initialising ...
Initialising ...
Initialising ...
Li, X.; 山路 哲史*; 佐藤 一憲*; 山下 拓哉
Annals of Nuclear Energy, 214, p.111217_1 - 111217_13, 2025/05
被引用回数：0 パーセンタイル：0.00(Nuclear Science & Technology)The decommissioning of Fukushima Daiichi NPP Unit-2 requires understanding of reactor damage and fuel debris distribution for effective debris retrieval. This study numerically analyzes potential Reactor Pressure Vessel (RPV) boundary failure due to eutectic melting of Control Rod Drive (CRD) housings during reheating after debris bed dryout. The Moving Particle Semi-implicit (MPS) method, with an enthalpy-based temperature algorithm and Boussinesq approximation, is applied to simulate melt/solid interactions in a 2-D model of the lower plenum. The CRD housing melting temperature is set at 1523 K based on a quasi-binary phase diagram of 304 Stainless Steel (SS) and Zirconium (Zr) and ELSA experiments. Results suggest local RPV failure at CRD housings, leading to melt release and refreezing. The estimated failure occurs 8-12 hours post-dryout (ca. 12:00-16:00 on 3/15/2011), providing insights into melt progression and boundary breach scenarios in Unit-2.
GeTe
to hydrostatic pressureWang, Y.*; Zeng, X.-T.*; Li, B.*; Su, C.*; 服部 高典; Sheng, X.-L.*; Jin, W.*
Chinese Physics B, 34(4), p.046203_1 - 046203_6, 2025/03
被引用回数：0二次元ファンデルワールス強磁性体FeGeTe(FGT)は、その高いキュリー温度、容易な調整性、空気中での優れた構造安定性から、スピントロニクスデバイスへの応用に大きな可能性を秘めている。理論的研究により、外部パラメータとしての圧力が強磁性特性に大きく影響することが示されている。本研究では、5GPaまでの高圧中性子粉末回折(NPD)実験を行い、FGTの静水圧による構造及び磁気特性の変化を調べた。NPDデータは、静水圧による見かけ上の抑制にもかかわらず、FGTにおける強磁性の頑健性を明らかにした。圧力が0から5GPaまで増加すると、キュリー温度は225(5)Kから175(5)Kまで単調減少し、Feの秩序モーメントが劇的に抑制されることがわかった。圧力による構造相転移は5GPaまで観測されなかったが、結合長と結合角の変化を定量的に解析した結果、交換相互作用が大きく変化していることがわかった。
Brumm, S.*; Gabrielli, F.*; Sanchez Espinoza, V.*; Stakhanova, A.*; Groudev, P.*; Petrova, P.*; Vryashkova, P.*; Ou, P.*; Zhang, W.*; Malkhasyan, A.*; et al.
Annals of Nuclear Energy, 211, p.110962_1 - 110962_16, 2025/02
被引用回数：3 パーセンタイル：86.32(Nuclear Science & Technology)The completed Horizon-2020 project on "Management and Uncertainties of Severe Accidents (MUSA)" has reviewed uncertainty sources and Uncertainty Quantification methodology for the purpose of assessing Severe Accidents (SA). The key motivation of the project has been to bring the advantages of the Best Estimate Plus Uncertainty approach to the field of Severe Accident. The applications brought together a large group of participants that set out to apply uncertainty analysis (UA) within their field of SA modelling expertise, in particular reactor types, but also SA code used (ASTEC, MELCOR, etc.), uncertainty quantification tools used (DAKOTA, RAVEN, etc.), detailed accident scenarios, and in some cases SAM actions. This paper synthesizes the reactor-application work at the end of the project. Analyses of 23 partners are sorted into different categories, depending on whether their main goal is/are (i) uncertainty bands of simulation results; (ii) the understanding of dominating uncertainties in specific sub-models of the SA code; (iii) improving the understanding of specific accident scenarios, with or without the application of SAM actions; or, (iv) a demonstration of the tools used and developed, and of the capability to carry out an uncertainty analysis in the presence of the challenges faced. The partners' experiences made during the project have been evaluated and are presented as good practice recommendations. The paper ends with conclusions on the level of readiness of UA in SA modelling, on the determination of governing uncertainties, and on the analysis of SAM actions.
neutron imaging and diffraction analysis revealing spatial lithiation phase evolution in an ultra-thick graphite electrodeStrobl, M.*; Baur, M. E.*; Samothrakitis, S.*; Molamud, F.*; Zhang, X.*; Tung, P. K. M.*; Schmidt, S.*; Woracek, R.*; Lee, J.*; 鬼柳 亮嗣; et al.
Advanced Energy Materials, p.2405238_1 - 2405238_9, 2025/01
Energy-efficient, safe, and reliable Li-ion batteries (LIBs) are required for a wide range of applications. The introduction of ultra-thick graphite anodes, desired for high energy densities, meets limitations in internal electrode transport properties, leading to detrimental consequences. Yet, there is a lack of experimental tools capable of providing a complete view of local processes. Here, a multi-modal measurement approach is introduced, enabling quantitative spatio-temporal observations of Li concentrations and intercalation phases in ultra-thick graphite electrodes. Neutron imaging and diffraction concurrently provide correlated multiscale information from the scale of the cell down to the crystallographic scale. In particular, the evolving formation of the solid electrolyte interphase (SEI), observation of gradients in total lithium content, as well as in the formation of ordered Li
C
phases and trapped lithium are mapped throughout the first charge-discharge cycle of the cell. Different lithiation stages co-exist during charging and discharging; delayed lithiation and delithiation processes are observed in central regions of the electrode, while the SEI formation, potential plating, and dead lithium are predominantly found closer to the interface with the separator. The study emphasizes the potential to investigate Li-ion diffusion and the kinetics of lithiation phase formation in thick electrodes.
Yang, X.*; Che, G.*; Wang, Y.*; Zhang, P.*; Tang, X.*; Lang, P.*; Gao, D.*; Wang, X.*; Wang, Y.*; 服部 高典; et al.
Nano Letters, 25(3), p.1028 - 1035, 2025/01
被引用回数：0 パーセンタイル：0.00(Chemistry, Multidisciplinary)飽和sp
-カーボンナノスレッド(CNTh)は、その高いヤング率と熱伝導率が予測され、大きな関心を集めている。中心環へのヘテロ原子の導入がCNThの形成に影響を与え、化学的に均質な生成物が得られることが示されているが、ペンダント基が重合プロセスに与える影響については、まだ未解明である。本研究では、フェノールの圧力誘起重合を調べ、0.5GPaと4GPa以下で起こる2つの相転移を明らかにした。20GPa以上では、フェノールは水酸基とカルボニル基を持つ重合度4のCNTに重合する。ヒドロキシル基の水素移動は、重合度6のナノスレッドの形成を妨げることがわかった。この発見は、さらなるカラム内重合を阻止する水酸基の重要な役割を浮き彫りにし、今後のメカニズム研究やナノ材料合成に貴重な示唆を与えるものである。
Che, G.*; Fei, Y.*; Tang, X.*; Zhao, Z.*; 服部 高典; 阿部 淳*; Wang, X.*; Ju, J.*; Dong, X.*; Wang, Y.*; et al.
Physical Chemistry Chemical Physics, 27(2), p.1112 - 1118, 2025/01
被引用回数：1 パーセンタイル：0.00(Chemistry, Physical)芳香族分子の圧力誘起重合(PIP)は、様々な炭素系材料を合成するための効果的な方法として浮上してきた。目的とする構造や機能を得るためには、適切な官能基化された分子前駆体の選択が極めて重要である。本研究では、1,4-ジフルオロベンゼン(1,4-DFB)をPIPの構成要素として選択した。1,4-DFBをその場高圧で調べた結果、約12.0GPaで相転移が起こり、18.7GPaで不可逆的な化学反応が起こることがわかった。生成物の構造解析と反応のカイネティクスから、直線的な成長を伴う擬六方晶積層フッ素ダイヤモンドナノスレッドの形成が明らかになった。高圧下のベンゼンの結晶構造と比較して、1,4-DFBは[001]軸に沿って高い圧縮を示す。この異方的な圧縮は、[01
]軸に沿ったより強いH
相互作用と、[100]軸と[010]軸に沿った潜在的な圧縮阻害H
F相互作用に起因し、[01]軸に沿った可能な反応経路を促進する。この研究は、分子スタッキングを調節し、反応経路に影響を与える官能基化の重要な役割を強調している。
Xu, J.*; Lang, P.*; Liang, S.*; Zhang, J.*; Fei, Y.*; Wang, Y.*; Gao, D.*; 服部 高典; 阿部 淳*; Dong, X.*; et al.
Journal of Physical Chemistry Letters (Internet), p.2445 - 2451, 2025/00
被引用回数：0アルダー-エン反応は、アルケンとアリル水素との化学反応であり、C-C結合を構築する効率的な方法である。従来、この反応には触媒、高温、あるいは光触媒が必要であった。本研究では、触媒を用いずに室温下で加圧することで成功した1-ヘキセンのアルダー-エン反応を報告する。1-ヘキセンは4.3GPaで結晶化し、18GPaで重合してオレフィンを形成する。ガスクロマトグラフィー-質量分析法により、1-ヘキセンが高圧下でのアルダー-エン反応により二量体を生成することを発見した。その場中性子回折から、この反応過程はトポケミカル則に従わないことがわかった。理論計算により、1つのC-H 
結合と2つのアルケン
結合を含む6員環遷移状態が示され、そのエネルギーは20GPaまで圧縮すると明らかに減少した。本研究は、触媒を用いずに室温でアルダー-エン反応を実現する新規かつ有望な方法を提供し、この重要な反応の応用を拡大するものである。
Liu, P.-F.*; Li, X.*; Li, J.*; Zhu, J.*; Tong, Z.*; 古府 麻衣子*; 楡井 真実; Xu, J.*; Yin, W.*; Wang, F.*; et al.
National Science Review, 11(12), p.nwae216_1 - nwae216_10, 2024/12
被引用回数：7 パーセンタイル：88.60(Multidisciplinary Sciences)Crystalline solids exhibiting inherently low lattice thermal conductivity (
) are of great importance in applications such as thermoelectrics and thermal barrier coatings. However, cannot be arbitrarily low and is limited by the minimum thermal conductivity related to phonon dispersions. In this work, we report the liquid-like thermal transport in a well-ordered crystalline CsAg
Te, which exhibits an extremely low value of 
0.18 Wm
K. On the basis of first-principles calculations and inelastic neutron scattering measurements, we find that there are lots of low-lying optical phonon modes at 3.1 meV hosting the avoided-crossing behavior with acoustic phonons. These strongly localized modes are accompanied by weakly bound rattling Ag atoms with thermally induced large amplitudes of vibrations. Using the two-channel model, we demonstrate that coupling of the particle-like phonon modes and the heat-carrying wave-like phonons is essential for understanding the low , which is heavily deviated from the 
temperature dependence of the standard Peierls theory. In addition, our analysis indicates that the soft structural framework with liquid-like motions of the fluctuating Ag atoms is the underlying cause that leads to the suppression of the heat conduction in CsAgTe. These factors synergistically account for the ultralow value. Our results demonstrate that the liquid-like heat transfer could indeed exist in a well-ordered crystal.
山田 剛司*; Li, X.; 山下 拓哉; 山路 哲史*
Proceedings of 31st International Conference on Nuclear Engineering (ICONE31) (Internet), 10 Pages, 2024/11
本研究では、MPS法によるMCCI対応溶融物挙動解析コードに、長期間のコンクリート浸食挙動の解析を可能とするような新たなクラストモデルを開発した。新クラストモデルでは、長時間にわたるクラスト粒子の物理的移動の累積を可能にしつつ、数値的移動の累積(数値的クリープ)を防ぐことができる。CEAで実施されたVULCANO VBS-U3実験の公開文献を参考に試解析を実施し、模擬炉心物質とコンクリート壁との境界にクラストが形成された後も継続するコンクリートの溶融浸食(アブレーション)挙動を定性的に解析できることを示した。
-
transitionsYang, Q.*; Yang, X.*; Wang, Y.*; Fei, Y.*; Li, F.*; Zheng, H.*; Li, K.*; Han, Y.*; 服部 高典; Zhu, P.*; et al.
Nature Communications (Internet), 15, p.7778_1 - 7778_9, 2024/09
被引用回数：6 パーセンタイル：84.39(Multidisciplinary Sciences)明るい一重項励起子と三重項励起子を同時に発現する発光材料は、オプトエレクトロニクス、サイネージ、情報暗号化において大きな可能性を秘めている。しかしながら、高性能の白色発光を実現するためには、蛍光と燐光の寄与が不均衡であることが大きな障害となっている。ここでは、水素結合の協同効果による圧力処理エンジニアリングによって、n--遷移の混合を実現し、イソフタル酸(IPA)中で三重項状態の発光を7%から40%に高めることで、この課題に対処した。加圧処理したIPAでは、蛍光と燐光のハイブリッドに基づく優れた白色発光が得られ、フォトルミネッセンス量子収率は当初の19%(青色発光)から75%に増加した。その場での高圧IRスペクトル、X線回折、中性子回折から、圧力の上昇に伴い水素結合が連続的に強化されることが明らかになった。さらに、この強化された水素結合は、圧力処理後も常圧条件下まで保持され、バランスの取れた一重項/三重項励起子集団のための効率的な系間交差を目的としたIPAに与え、効率的な白色発光をもたらした。この研究は、有機低分子の三重項状態を明るくするルートを提案するだけでなく、一重項励起子と三重項励起子の比率を調節して、高性能の白色発光を構築するものである。
Zhu, L.*; He, H.*; Naeem, M.*; Sun, X.*; Qi, J.*; Liu, P.*; Harjo, S.; 中島 健次; Li, B.*; Wang, X.-L.*
Physical Review Letters, 133(12), p.126701_1 - 126701_6, 2024/09
被引用回数：1 パーセンタイル：58.36(Physics, Multidisciplinary)It has long been suspected that magnetism could play a vital role in the phase stability of multi- component high-entropy alloys. However, the nature of the magnetic order, if any, has remained elusive. Here, by using elastic and inelastic neutron scattering, we demonstrate evidence of antiferromagnetic order below 80 K and strong spin fluctuations persisting to room temperature in a single-phase face-centered cubic (fcc) CrMnFeCoNi high-entropy alloy. Despite the chemical complexity, the magnetic structure in CrMnFeCoNi can be described as 
-Mn-like, with the magnetic moments confined in alternating (001) planes and pointing toward the 
111
direction. Combined with first-principles calculation results, it is shown that the antiferromagnetic order and spin fluctuations help stabilized the fcc phase in CrMnFeCoNi high-entropy alloy.
Zhou, L.*; Zhang, H.*; Qin, T. Y.*; Hu, F. F.*; 徐 平光; Ao, N.*; Su, Y. H.; He, L. H.*; Li, X. H.*; Zhang, J. R.*; et al.
Metallurgical and Materials Transactions A, 55(7), p.2175 - 2185, 2024/07
被引用回数：3 パーセンタイル：82.75(Materials Science, Multidisciplinary)High-speed railway S38C axles undergo surface induction hardening for durability, but are susceptible to fatigue cracks from foreign object impact. The neutron diffraction method was employed to measure the residual strain in S38C axles, obtaining microscopic lattice distortion data, for the gradient layer at a depth of 8 mm under the surface. The results showed that after induction-hardening, the microscopic lattice distortion had a gradient distribution, decreasing with the distance from the surface. However, in the case of impacting speed of 600 km/m, the average microscopic lattice distortion increased with the distance from the surface, reaching a maximum augmentation of 55 pct. These findings indicate a strong experimental basis, and improve our understanding of the relationship between macroscopic residual stress and decision-making, in regard to operation and maintenance.
Li, X.; 山路 哲史*; 佐藤 一憲*; 山下 拓哉; 永江 勇二
Proceedings of 11th European Review Meeting on Severe Accident Research Conference (ERMSAR 2024) (Internet), 12 Pages, 2024/05
For Fukushima Daiichi Nuclear Power Station (1F) Unit-2, the muon radiography investigation results indicate that the fuel debris are largely retained inside the RPV. The current study focuses on the analysis of metallic melt penetration behavior in the CRD housing with Moving Particle Semi-implicit (MPS) method. A three-dimensional CRD housing model with simplified inner structures was established. The injection of SS-Zircaloy eutectic melt into the CRD housing was simulated and its downstream penetration and freezing behavior under vertically varying temperature boundary conditions was analyzed. It is found that the melt would start to freeze and form channel blockages soon after it enters the region with a relatively cold boundary in the downstream.
-MgAgSbLi, J.*; Li, X.*; Zhang, Y.*; Zhu, J.*; Zhao, E.*; 古府 麻衣子; 中島 健次; Avdeev, M.*; Liu, P.-F.*; Sui, J.*; et al.
Applied Physics Reviews (Internet), 11(1), p.011406_1 - 011406_8, 2024/03
被引用回数：7 パーセンタイル：94.53(Physics, Applied)The desire for intrinsically low lattice thermal conductivity (
) in thermoelectrics motivates numerous efforts on understanding the microscopic mechanisms of heat transport in solids. Here, based on theoretical calculations, we demonstrate that -MgAgSb hosts low-energy localized phonon bands and avoided crossing of the rattler modes, which coincides with the inelastic neutron scattering result. Using the two-channel lattice dynamical approach, we find, besides the conventional contribution (70% at 300 K) from particlelike phonons propagating, the coherence contribution dominated by the wavelike tunneling of phonons accounts for 30% of total at 300 K. By considering dual contributions, our calculated room-temperature of 0.64 WmK well agrees with the experimental value of 0.63 WmK. More importantly, our computations give a nonstandard 
dependence, perfectly explaining the abnormal temperature-trend of 
in experiment for -MgAgSb. By molecular dynamics simulation, we reveal that the structure simultaneously has soft crystalline sublattices with the metavalent bonding and fluctuating liquid-like sublattices with thermally induced large amplitude vibrations. These diverse forms of chemical bonding arouse mixed part-crystal part-liquid state, scatter strongly heat-carrying phonons, and finally produce extremely low . The fundamental research from this study will accelerate the design of ultralow- materials for energy-conversion applications.
Li, X.*; Zhu, R.*; Xin, J.*; Luo, M.*; Shang, S.-L.*; Liu, Z.-K.*; Yin, C.*; 舟越 賢一*; Dippenaar, R. J.*; 肥後 祐司*; et al.
CALPHAD; Computer Coupling of Phase Diagrams and Thermochemistry, 84, p.102641_1 - 102641_6, 2024/03
被引用回数：0 パーセンタイル：0.00(Thermodynamics)The phase transformations and pressure-volume dependencies of the Ti-45Al alloy with respect to pressure have been investigated by means of in-situ observation using multi anvil-type high-pressure devices and synchrotron radiation. Under hydrostatic compression from 0 to 10.1 GPa, about 2.3 vol. % of transforms continuously to 2. Lattice parameters as well as volume fractions of these two phases have been determined as a function of pressure. Bulk moduli estimated using Birch-Murnaghan's equation of state are 148 GPa for the phase, 138 GPa for the 2 phase, and 149 GPa for their two-phase mixture of Ti-45Al alloy. First-principles have also applied to investigate bulk moduli of two single phases, and the deviation between calculations and measurements is discussed and attributed to mainly phase transformation. The presently study provides useful insights into thermodynamics of 2 and phases under high pressure.
Linh, B. D.*; Corsi, A.*; Gillibert, A.*; Obertelli, A.*; Doornenbal, P.*; Barbieri, C.*; Duguet, T.*; G
mez-Ramos, M.*; Holt, J. D.*; Hu, B. S.*; et al.
Physical Review C, 109(3), p.034312_1 - 034312_15, 2024/03
被引用回数：1 パーセンタイル：68.69(Physics, Nuclear)理化学研究所RIビームファクトリーにて中性子過剰核
Arビームからの1中性子ノックアウト反応実験を行い、
Arのエネルギー準位および分光学的因子を導出した。特に、第一励起状態の
への分光学的因子が大きいことから、始状態のArの基底状態において中性子が
軌道を多く占めていることがわかった。これは、中性子数32がよい魔法数として知られる
Caとは異なった性質であり、カルシウムからアルゴンへと陽子が2個減ることで閉殻構造が大きく崩れることが明らかになった。
FCC hierarchical martensite transformation under dynamic impact in FeMnAlNiTi alloyLi, C.*; Fang, W.*; Yu, H. Y.*; Peng, T.*; Yao, Z. T.*; Liu, W. G.*; Zhang, X.*; 徐 平光; Yin, F.*
Materials Science & Engineering A, 892, p.146096_1 - 146096_11, 2024/02
被引用回数：3 パーセンタイル：73.35(Nanoscience & Nanotechnology)The quasi-static superelastic responses and hierarchical martensite transformation from body-centered cubic (BCC) to face-centered cubic (FCC) under dynamic impact in Fe
Mn
Al
Ni
Ti
alloys were investigated. Polycrystalline and oligocrystalline alloys were produced through solution heat treatment and cyclic heat treatment processes, respectively. The results show the volume fraction of residual martensite for oligocrystalline alloys is lower, which exhibits better superelastic responses compared with polycrystalline alloys. Dynamic impact tests indicate that, despite the weakening of the grain boundary strengthening effect, the ultimate strength of the oligocrystalline alloys closely matches that of the polycrystalline alloys under dynamic impact. The martensite transformation of the FeMnAlNiTi alloy is characterized as hierarchical under dynamic impact, and increasing strain rates and grain sizes can enhance the BCC FCC martensite transformation, resulting in higher martensite phase fractions for oligocrystalline alloys. The increase in ultimate strength is attributed to the dynamic Hall-Petch effect introduced by more martensite phase interfaces under dynamic impact.
SnHuang, Z.*; Wang, W.*; Ye, H.*; Bao, S.*; Shangguan, Y.*; Liao, J.*; Cao, S.*; 梶本 亮一; 池内 和彦*; Deng, G.*; et al.
Physical Review B, 109(1), p.014434_1 - 014434_9, 2024/01
被引用回数：1 パーセンタイル：53.26(Materials Science, Multidisciplinary)TbMnSn is a correlated topological magnet with a Mn-based kagome lattice, in which a Chern gap opens at the Dirac point at low temperatures. The magnetic moment direction of the ferrimagnetic order changes from in the kagome plane to the out-of-plane upon cooling, which is essential for generating the Chern gap, but the underlying mechanism for the spin reorientation remains elusive. Here, we investigate the spin-reorientation transition in TbMnSn using neutron scattering. We provide direct evidence for the spin-reorientation transition and unveil the coexistence of two Tb modes at 200 K. To account for these results, we put forward a model based on SU(N) spin-wave theory, in which there is a temperature evolution of the ground state Tb 
orbitals, driven by the crystalline electric field, single-ion anisotropy, and exchange interactions between Tb and Mn ions. Our findings shed light on the complex magnetism of TbMnSn, despite its relatively simple ground state magnetic structure, and provide insights into the mechanisms for tuning magnetic topological materials.
Be ground-state molecular structure using Be(
)
He triple differential reaction cross-section measurementsLi, P. J.*; Beaumel, D.*; Lee, J.*; Assi
, M.*; Chen, S.*; Franchoo, S.*; Gibelin, J.*; Hammache, F.*; Harada, T.*; 延与 佳子*; et al.
Physical Review Letters, 131(21), p.212501_1 - 212501_7, 2023/11
被引用回数：14 パーセンタイル：91.25(Physics, Multidisciplinary)Beのクラスター構造を()反応を用いて調査した。三重微分断面積が実験的に測定され、Tohsaki-Horiuchi-Schuck-R
pke波動関数の方法や反対称化分子動力学を用いた歪曲波インパルス近似計算と比較した。実験データと理論計算の顕著な一致が確認され、Beの比較的コンパクトな分子状態を確認した。
Lloveras, P.*; Zhang, Z.*; Zeng, M.*; Barrio, M.*; 川北 至信; Yu, D.*; Lin, S.*; Li, K.*; Moya, X.*; Tamarit, J.-L.*; et al.
Barocaloric Effects in the Solid State; Materials and methods, p.7_1 - 7_30, 2023/10
被引用回数：232 パーセンタイル：99.37(Multidisciplinary Sciences)「固体状態における圧力熱量効果」と題する電子ブックの第一章として、様々な柔粘性結晶が紹介されている。柔粘性結晶における圧力熱量反応を決定する方法、その熱力学的な起源、中性子準弾性散乱からの分光学的洞察、柔粘性結晶の応用などが解説されている。
