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Rajeev, H. S.*; Hu, X.*; Chen, W.-L.*; Zhang, D.*; Chen, T.*; 古府 麻衣子*; 梶本 亮一; 中村 充孝; Chen, A. Z.*; Johnson, G. C.*; et al.
Journal of the Physical Society of Japan, 94(3), p.034602_1 - 034602_14, 2025/03
Two-dimensional hybrid organic-inorganic perovskites (HOIPs) have emerged as promising materials for light-emitting diode applications. In this study, by using time-of-flight neutron spectroscopy we identified and quantitatively separated the lattice vibrational and molecular rotational dynamics of two perovskites, butylammonium lead iodide (BA)
PbI
and phenethyl-ammonium lead iodide (PEA)PbI. By examining the corresponding temperature dependence, we found that the lattice vibrations, as evidenced by neutron spectra, are consistent with the lattice dynamics obtained from Raman scattering. We revealed that the rotational dynamics of organic molecules in these materials tend to suppress their photoluminescence quantum yield (PLQY) while the vibrational dynamics did not show predominant correlations with the same. Additionally, we observed photoluminescence emission peak splitting for both systems, which becomes prominent above certain critical temperatures where the suppression of PLQY begins. This study suggests that the rotational motions of polarized molecules may lead to a reduction in exciton binding energy or the breaking of degeneracy in exciton binding energy levels, enhancing non-radiative recombination rates, and consequently reducing photoluminescence yield. These findings offer a deeper understanding of fundamental interactions in 2D HOIPs and could guide the design of more efficient light-emitting materials for advanced technological applications.
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：2 パーセンタイル：72.25(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.
Song, Y.*; Xu, S.*; 佐藤 駿介*; Lee, I.*; Xu, X.*; 大森 俊洋*; 長迫 実*; 川崎 卓郎; 鬼柳 亮嗣; Harjo, S.; et al.
Nature, 638, p.965 - 971, 2025/02
In advanced applications like aerospace and space exploration, materials must balance lightness, functionality, and extreme thermal fluctuation resistance. Shape-memory alloys show promise with strength, toughness, and substantial strain recovery due to superelasticity, but maintaining low mass and effective operation at cryogenic temperatures is challenging. We hereby introduce a novel shape-memory alloy that adheres to these stringent criteria. Predominantly composed of Ti and Al with a chemical composition of Ti
Al
Cr
, this alloy 25 is characterized by a low density (4.36
10
kg/m) and a high specific strength (18510 Pa
m/kg) at room temperature, while exhibiting excellent superelasticity. The superelasticity, owing to a reversible stress-induced phase transformation from an ordered body-centered cubic parent phase to an ordered orthorhombic martensite, allows for a recoverable strain exceeding 7%. Remarkably, this functionality persists across a broad range of temperatures, from deep cryogenic 4.2 K to above room temperature, arising from an unconventional temperature dependence of transformation stresses. Below a certain threshold during cooling, the critical transformation stress inversely correlates with temperature. We interpret this behavior from the perspective of a temperature-dependent anomalous lattice instability of the parent phase. This alloy holds potential in everyday appliances requiring flexible strain accommodations, as well as components designed for extreme environmental conditions such as deep space and liquefied gases.
Strobl, 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 operando 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.
Nguyen, T.-D.*; Singh, C.*; Kim, Y. S.*; Han, J. H. *; Lee, D.-H.*; Lee, K.*; Harjo, S.; Lee, S. Y.*
Journal of Materials Research and Technology, 31, p.1547 - 1556, 2024/07
被引用回数：0 パーセンタイル：0.00(Materials Science, Multidisciplinary)This study investigates the mechanical properties of a friction-stir-welded (FSW) AA6061-T6 aluminum alloy at ultra-low temperature (ULT) of 20 K. In-situ neutron diffraction and orientation imaging microscopy were employed to compare the tensile deformation behavior of the base metal (BM) and heat-affected zone (HAZ) in the FSW aluminum plate. The results demonstrate that compared to room-temperature (RT), ULT induces a significant improvement in tensile strength and ductility in both the BM and HAZ. The enhanced mechanical properties in BM at ULT result from a more homogeneous deformation than occurs at RT. On the other hand, HAZ at ULT exhibits an even lower yield strength than at RT, but the strain hardening rate (SHR) is the most significant among the alloys, leading to a tensile strength of 346 MPa and the highest ductility of 46.8%. The lowest yield strength corresponds to the lowest-hardness zones in HAZ, caused by dissolved/coarsened precipitates during the FSW process.
Kim, Y. S.*; Chae, H.*; Lee, D.-Y.*; Han, J. H. *; Hong, S.-K.*; Na, Y. S.*; Harjo, S.; 川崎 卓郎; Woo, W.*; Lee, S.-Y.*
Materials Science & Engineering A, 899, p.146453_1 - 146453_7, 2024/05
被引用回数：2 パーセンタイル：59.42(Nanoscience & Nanotechnology)This work focused on the mechanical properties and serration-involved deformation behavior of advanced alloys at 15 K. Evolution of stacking faults and 
-martensite improved the mechanical performance of CoCrNi alloys, and significant strain-induced martensite transformation of DED-SS316L led to superior strength and strain hardening. A magnitude in stress drop was governed by dislocation density, phase type, and lattice defects, irrespective of processing method. FCC {200} notably was influenced recovery behavior after stress drop, and the contribution of strain energy density by serration on tensile toughness was the greatest for HR-CoCrNi.
Chae, H.*; Huang, E.-W.*; Jain, J.*; Lee, D.-H.*; Harjo, S.; 川崎 卓郎; Lee, S. Y.*
Metals and Materials International, 30(5), p.1321 - 1330, 2024/05
被引用回数：4 パーセンタイル：54.25(Materials Science, Multidisciplinary)In situ neutron diffraction during tensile deformation was performed for the stainless steels prepared by the additive manufacturing (AM) processes with two strategies: vertically built and horizontally built. The AM steels were further aged without solid solution treatment. As the results, the retained austenite was found to be more stable because the chemical composition became homogeneous by aging, and the onset of deformation induced martensitic transformation was delayed.
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：70.39(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。
CoSi山内 宏樹; Sari, D. P.*; 安井 幸夫*; 坂倉 輝俊*; 木村 宏之*; 中尾 朗子*; 大原 高志; 本田 孝志*; 樹神 克明; 井川 直樹; et al.
Physical Review Research (Internet), 6(1), p.013144_1 - 013144_9, 2024/02
-Mn-type family alloys Mn
have three-dimensional antiferromagnetic (AFM) corner-shared triangular network. The antiferromagnet MnRhSi shows magnetic short-range order (SRO) over a wide temperature range of approximately 500 K above the N
el temperature 
= 190 K. MnCoSi has the smallest lattice parameter and the lowest in the family compounds. The quantum critical point (QCP) from AFM to the quantum paramagnetic state is expected near a cubic lattice parameter of 6.15 
of MnCoSi is only 140 K, quantum critical behavior is observed in MnCoSi as the enhancement of the electronic specific heat coefficient 
. We study how the magnetic SRO appears in MnCoSi by using neutron scattering, 
SR, and physical property measurements. The experimental results show that the neutron scattering intensity of the magnetic SRO does not change much regardless of the suppressed magnetic moment in the long-range magnetic ordered state compared to those of MnRhSi. The initial asymmetry drop ratio of SR above becomes small, and the magnetic SRO temperature 
is suppressed to 240 K. The results suggest that the MnCoSi is close to the QCP in the Mn system.
TaSPark, P.*; Cho, W.*; Kim, C.*; An, Y.*; Kang, Y.-G.*; Avdeev, M.*; Sibille, R.*; 飯田 一樹*; 梶本 亮一; Lee, K. H.*; et al.
Nature Communications (Internet), 14, p.8346_1 - 8346_9, 2023/12
被引用回数：14 パーセンタイル：82.75(Multidisciplinary Sciences)The triangular lattice antiferromagnet (TLAF) has been the standard paradigm of frustrated magnetism for several decades. The most common magnetic ordering in insulating TLAFs is the 120
structure. However, a new triple-
chiral ordering can emerge in metallic TLAFs, representing the short wavelength limit of magnetic skyrmion crystals. We report the metallic TLAF CoTaS as the first example of tetrahedral triple- magnetic ordering with the associated topological Hall effect (non-zero 
). We also present a theoretical framework that describes the emergence of this magnetic ground state, which is further supported by the electronic structure measured by angle-resolved photoemission spectroscopy. Additionally, our measurements of the inelastic neutron scattering cross section are consistent with the calculated dynamical structure factor of the tetrahedral triple- state.
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：13 パーセンタイル：91.04(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。
RhSi社本 真一; 山内 宏樹; 飯田 一樹*; 池内 和彦*; Hall, A. E.*; Chen, Y.-S.*; Lee, M. K.*; Balakrishnan, G.*; Chang, L.-J.*
Communications Physics (Internet), 6, p.248_1 - 248_6, 2023/09
被引用回数：2 パーセンタイル：45.69(Physics, Multidisciplinary)MnRhSi単結晶の中性子散乱測定により、局所スピン相関秩序がらせん構造を持つことがわかった。磁気クラスター形成の起源の可能性を、リフシッツ不変量とグリフィス相の観点から議論し、Co
ZnMnの室温スキルミオン相とMnの非フェルミ液体挙動と比較した。
Esser, S. P.*; Rahlff, J.*; Zhao, W.*; Predl, M.*; Plewka, J.*; Sures, K.*; Wimmer, F.*; Lee, J.*; Adam, P. S.*; McGonigle, J.*; et al.
Nature Microbiology (Internet), 8(9), p.1619 - 1633, 2023/09
被引用回数：7 パーセンタイル：83.06(Microbiology)CRISPR-Cas systems defend prokaryotic cells from viruses, plasmids, and other mobile genetic elements. Capitalizing on multi-omics approaches, we show here that the CRISPR-Cas systems of uncultivated archaea also play an integral role in mitigating potentially detrimental interactions with episymbionts. A comprehensive analysis of CRISPR-Cas-based infection histories revealed that uncultivated deep-subsurface archaeal primary-producers defend themselves from archaeal episymbionts of the DPANN superphylum of archaea, some of which are known to fuse their membranes with their host. We show that host cells counter these attacks by deploying one of two CRISPR-Cas systems (type I-B and type III-A) to target and disrupt essential genes in the episymbiont. However, genome-scale modeling of metabolic interactions between two deep subsurface host-symbiont systems revealed that host cells also benefit from the symbionts via metabolic complementation. We speculate that populations of these uncultivated archaeal episymbionts are currently transitioning from a parasitic lifestyle to one of mutualism, as must have occurred in countless mutualistic systems known today. By expanding our analysis to thousands of archaeal genomes, we conclude that CRISPR-Cas mediated resistance to archaeal episymbiosis evolved independently in various archaeal lineages and may be a wide-spread evolutionary phenomenon.
Ca cast doubt on a doubly magic 
CaChen, S.*; Browne, F.*; Doornenbal, P.*; Lee, J.*; Obertelli, A.*; 角田 佑介*; 大塚 孝治*; 茶園 亮樹*; Hagen, G.*; Holt, J. D.*; et al.
Physics Letters B, 843, p.138025_1 - 138025_7, 2023/08
被引用回数：6 パーセンタイル：88.84(Astronomy & Astrophysics)
Scからの1陽子ノックアウト反応を用いて、
Caと
Caのガンマ崩壊を観測した。Caでは1456(12)keVの線遷移が、Caでは1115(34)keVの遷移が観測された。どちらの遷移も暫定的に
と割り当てられた。有効核子間相互作用をわずかに修正した広い模型空間での殻模型計算では、
準位エネルギー、2中性子分離エネルギー、反応断面積が実験とよく一致し、N=34閉殻の上に新しい殻が形成されていることを裏付けた。その構成要素である
と
軌道はほぼ縮退しており、これはCaが二重魔法核である可能性を排除し、Ca同位体のドリップラインを
Caあるいはそれ以上にまで広げる可能性がある。
Lind, T.*; Kalilainen, J.*; Marchetto, C.*; Beck, S.*; 中村 康一*; 木野 千晶*; 丸山 結; 城戸 健太朗; Kim, S. I.*; Lee, Y.*; et al.
Proceedings of 20th International Topical Meeting on Nuclear Reactor Thermal Hydraulics (NURETH-20) (Internet), p.4796 - 4809, 2023/08
The OECD/NEA ARC-F project was established to investigate the accidents at Fukushima Daiichi nuclear power station with the aim of consolidating the observations for deeper understanding of the severe accident progression and the status of reactors and containment vessels. Additionally, the project formed an information sharing framework in reactor safety between Japan and international experts. In order to achieve these objectives, the project focused on three tasks: i) to refine analysis for accident scenarios and associated fission-product transport and dispersion, ii) to compile and manage data on the Fukushima Daiichi NPS accident, and iii) to discuss future long-term projects relevant to the Fukushima Daiichi NPS accident. The work was carried out by 22 partners from 12 countries. In the fission product group, ten organizations worked on five topics which were ranked with a high significance as open issues based on the BSAF project and were thereby selected for further investigations. The five fission product related topics were: i) fission product speciation, ii) iodine chemistry, iii) pool scrubbing, iv) fission product transport and behavior in the buildings, and v) uncertainty analysis and variant calculations. In this paper, the work carried out to investigate these five fission product release and transport topics of special interest in the ARC-F project will be described and summarized.
Kwon, H.*; Sathiyamoorthi, P.*; Gangaraju, M. K.*; Zargaran, A.*; Wang, J.*; Heo, Y.-U.*; Harjo, S.; Gong, W.; Lee, B.-J.*; Kim, H. S.*
Acta Materialia, 248, p.118810_1 - 118810_12, 2023/04
被引用回数：42 パーセンタイル：99.20(Materials Science, Multidisciplinary)Maraging steels, known for ultrahigh strength and good fracture toughness, derive their superior properties from lath martensite structure with high-density nanoprecipitates. In this work, we designed a novel Fe-based medium-entropy alloy with a chemical composition of Fe
Co
Ni
Mo
in atomic% by utilizing the characteristics of the maraging steels. By a single-step aging of only 10 min at 650 C, the alloy showed microstructures consisting of a very high number density of (Fe, Co, Ni)
Mo
-type nanoprecipitates in lath martensite structure and reverted FCC phase, which led to ultrahigh yield strength higher than 2 GPa. This work demonstrates a novel direction to produce strong and ductile materials by expanding the horizons of material design with the aid of high-entropy concept and overcoming the limits of conventional materials.
Fe
intermetallic compoundCao, Y.*; Zhou, H.*; Khmelevskyi, S.*; Lin, K.*; Avdeev, M.*; Wang, C.-W.*; Wang, B.*; Hu, F.*; 加藤 健一*; 服部 高典; et al.
Chemistry of Materials, 35(8), p.3249 - 3255, 2023/04
被引用回数：2 パーセンタイル：27.27(Chemistry, Physical)静水圧や化学圧力は、結晶構造を変化させる効率的な刺激であり、材料科学において電気的、磁気的特性のチューニングによく利用されている。しかし、化学圧力は定量化が困難であり、これら両者の定量的な対応関係はまだよくわかっていない。本研究では、負の熱膨張(NTE)を持つ永久磁石の候補である金属間化合物を調べた。放射光X線その場観察により、AlをドープしたHoFeに負の化学圧力があることを明らかにし、単位セル体積の温度・圧力依存性を用いそれを定量的に評価した。また、磁化測定と中性子回折測定を組み合わせることで、磁気秩序に対する化学圧力と静水圧の違いを比較した。興味深いことに、圧力はNTEの抑制と増強を制御するために使用することができた。電子状態計算から、圧力がFermiレベル(EF)に対する主要バンドの上部に影響を与えたことを示しており、これは磁気安定性に影響を与え、それが磁気とNTEを調節する上で重要な役割を果たしていることがわかった。本研究は、圧力の影響を理解し、それを利用して機能性材料の特性を制御する良い例を示している。
100 MeV/nucleonPohl, T.*; Sun, Y. L.*; Obertelli, A.*; Lee, J.*; Gmez-Ramos, M.*; 緒方 一介*; 吉田 数貴; Cai, B. S.*; Yuan, C. X.*; Brown, B. A.*; et al.
Physical Review Letters, 130(17), p.172501_1 - 172501_8, 2023/04
被引用回数：11 パーセンタイル：89.82(Physics, Multidisciplinary)大きなフェルミ面非対称性を持つ陽子過剰な
O原子核からの100MeV/nucleonでの陽子による陽子・中性子除去反応について報告した。この結果は、quasi-freeノックアウト反応、非弾性散乱、核子移行反応を含む複数の反応機構の定量的寄与を初めて示すものである。このようなエネルギー領域では通常無視される非弾性散乱と核子移行の寄与が、弱束縛陽子と強束縛中性子の除去反応断面積にそれぞれ約50%と30%寄与していることが示された。
Woo, W.*; Kim, Y. S.*; Chae, H. B.*; Lee, S. Y.*; Jeong, J. S.*; Lee, C. M.*; Won, J. W.*; Na, Y. S.*; 川崎 卓郎; Harjo, S.; et al.
Acta Materialia, 246, p.118699_1 - 118699_13, 2023/03
被引用回数：42 パーセンタイル：99.39(Materials Science, Multidisciplinary)In situ neutron diffraction experiments have been performed under loading in cast-wrought (CW) and additively manufactured (AM) equiatomic CoCrNi medium-entropy alloys. The diffraction line profile analysis correlated the faulting-embedded crystal structure to the dislocation density, stacking/twin fault probability, and stacking fault energy as a function of strain. The results showed the initial dislocation density of 1.810
m
in CW and 1.310 m in AM. It significantly increased up to 1.310
m- in CW and 1.710 m in AM near fracture. The dislocation density contributed to the flow stress of 470 MPa in CW and 600 MPa in AM, respectively. Meanwhile, the twin fault probability of CW (2.7%) was about two times higher than AM (1.3%) and the stacking fault probability showed the similar tendency. The twinning provided strengthening of 360 MPa in CW and 180 MPa in AM. Such a favorable strengthening via deformation twinning in CW and dislocation slip in AM was attributed to the stacking fault energy. It was estimated as 18.6 mJ/m
in CW and 37.5 mJ/m in AM by the strain field of dislocations incorporated model. Dense dislocations, deformation twinning, and atomic-scale stacking structure were examined by using electron backscatter diffraction (EBSD) and transmission electron microscopy (TEM).
Lam, T.-N.*; Chin, H.-H.*; Zhang, X.*; Feng, R.*; Wang, H.*; Chiang, C.-Y.*; Lee, S. Y.*; 川崎 卓郎; Harjo, S.; Liaw, P. K.*; et al.
Acta Materialia, 245, p.118585_1 - 118585_9, 2023/02
被引用回数：22 パーセンタイル：88.47(Materials Science, Multidisciplinary)The present study investigates the crystallographic-texture effects on the improved fatigue resistance in the CoCrFeMnNi high-entropy alloys (HEAs) with the full-size geometry of the ASTM Standards E647-99. We exploited X-ray nano-diffraction mapping to characterize the crystal-deformation levels ahead of the crack tip after stress unloading under both constant- and tensile overloaded-fatigue conditions. The crack-tip blunting-induced much higher deformation level was concentrated surrounding the crack-tip which delays the fatigue-crack growth immediately after a tensile overload. The predominant deformation texture orientation in the Paris regime was investigated, using electron backscatter diffraction and orientation distribution function analyses. The twinning formation-driven shear deformation gave rise to the development of the Goss-type texture within the plastic deformation regime under a tensile-overloaded-fatigue condition, which was attributed to enhance the crack deflection and thus the tensile induced crack-growth-retardation period in the CoCrFeMnNi HEA.
