Refined spin Hamiltonian on the Cairo pentagonal lattice of BiFeO

Lenander, E. Y.*; Nielsen, F. B.*; Lass, J.*; Hansen, U. B.*; Krighaar, K. M. L.*; Preuss, A.*; Weber, T.*; Enderle, M.*; Jacobsen, H.*; Stuhr, U.*; et al.

Physical Review B, 113(1), p.014424_1 - 014424_14, 2026/01

https://doi.org/10.1103/3n7r-j7wd

The frustrated magnet BiFeO has been reported to exhibit complex spin dynamics coexisting with conventional spin wave excitations. The magnetic Fe () ions are arranged into a distorted two-dimensional Cairo pentagonal lattice with weak couplings between the layers, developing long-ranged noncollinear antiferromagnetic order below 245 K. In order to enable studies and modeling of the complex dynamics close to , we have reexamined the magnetic excitations across the complete energy scale ( meV) at 10 K. We discover two distinct gaps, which can be explained by introducing, respectively, easy axis and easy plane anisotropy on the two unequivalent Fe sites. We develop a refined spin Hamiltonian that accurately accounts for the dispersion of essentially all spin-wave branches across the full spectral range, except around 40 meV, where a splitting and dispersion are observed. Polarization analysis shows that the system has magnetic anisotropic fluctuations, consistent with our model. A continuum of scattering is observed above the spin wave branches and is found to principally be explained by an instrumental resolution effect. The full experimental mapping of the excitation spectrum and the refined spin Hamiltonian provides a foundation for future quantitative studies of spin waves coexisting with unconventional magnetic fluctuations in this frustrated magnet found at higher temperatures.

簡易粘弾性評価モデルを用いた炉内黒鉛構造物の応力挙動の解析的検討

西條 友章; 島崎 洋祐; 石原 正博

JAEA-Technology 2025-010, 126 Pages, 2025/12

JAEA-Technology-2025-010.pdf:12.52MB

HTTR(高温工学試験研究炉)の運転中には、黒鉛構造物に熱応力が発生する。また、黒鉛材料は中性子照射により収縮挙動を示すとともに、クリープ現象が発生するため、原子炉停止時には黒鉛構造物に残留応力が発生する。そこで、HTTR炉心黒鉛構造物の設計においては、有限要素法応力解析コード「VIENUS」を用いた黒鉛構造物の応力解析を行ってきた。HTTRの黒鉛構造物は配置場所によって照射される温度域が400Cから1200Cと大きく異なるため、材料物性値や照射収縮などの照射挙動も黒鉛構造物ごとに異なる。一方、VIENUSコードは熱流動・熱伝導解析結果を解析条件として入力し応力を評価する解析コードであるため、温度条件や材料物性値をパラメータとした検討には向かない。そこで、本報告書ではVIENUSコードよりもパラメータスタディを効率的に実施できる2本のはり要素からなる簡易粘弾性評価モデルを用いて、400Cから1200Cの温度域にある黒鉛構造物の照射挙動が応力挙動に与える影響を解析し、運転時応力は黒鉛構造物の照射収縮の影響により、照射温度800Cを境に2つの異なる挙動を示すことを明らかにした。また、原子炉停止時の残留応力は熱応力に漸近するため、照射収縮が大きくなった場合でも過度に大きくならないことがわかった。さらに、簡易粘弾性評価モデルとVIENUSの応力解析結果を比較した結果、応力挙動の傾向が一致し、簡易粘弾性評価モデルは応力挙動の把握に有用であることが明らかとなった。

An Evaluation on Inelastic Thermal Neutron Scattering Cross-Section Data of Crystalline Graphite

沖田 将一朗; 安部 豊*; 田崎 誠司*; 深谷 裕司

Radioisotopes, 73(3), p.233 - 240, 2024/11

https://doi.org/10.3769/radioisotopes.73.233

In the latest nuclear data libraries ENDF/B-VIII.0 and JENDL-5, the inelastic scattering cross-section data for reactor graphite and crystalline graphite are employed. The data for reactor graphite reproduces the measurement values very well, while the data for crystalline graphite tends to underestimate the measurement values, and there is room for improvement. Therefore, in the present study, for future updates of JENDL, a new molecular dynamics simulation model for crystalline graphite is prepared and inelastic scattering cross-section data are evaluated based on both incoherent approximation and Vineyard approximation. As a result, the obtained inelastic scattering cross-section data of crystalline graphite show very good agreement with the measured data and successfully presented more reliable data than those employed in ENDF/B-VIII.0 and JENDL-5.

High temperature nanoindentation of (U,Ce)O compounds

Frazer, D.*; Saleh, T. A.*; 松本 卓; 廣岡 瞬; 加藤 正人; McClellan, K.*; White, J. T.*

Nuclear Engineering and Design, 423, p.113136_1 - 113136_7, 2024/07

https://doi.org/10.1016/j.nucengdes.2024.113136

ナノインデンテーション法では、微小な試験片を用いてヤング率,硬度及びクリープ強度といった機械物性を評価することが可能である。本研究ではMOX燃料の代替物質として(U,Ce)Oを用いて、高温ナノインデンテーション試験を実施した。試料のCe含有率は0.1、0.2及び0.3mol%とし、温度は800Cまでの測定を行い、ヤング率、硬度及びクリープ強度の評価を行った。温度の上昇に伴い、ヤング率は線形的に低下し、硬度は指数関数的に低下する結果が得られた。また、800Cにおいては、応力指数n=4.76.9のクリープ変形が得られた。

Impact of interatomic structural characteristics of aluminosilicate hydrate on the mechanical properties of metakaolin-based geopolymer

Kim, G.*; Cho, S.-M.*; Im, S.*; Suh, H.*; 諸岡 聡; 菖蒲 敬久; 兼松 学*; 町田 晃彦*; Bae, S.*

Construction and Building Materials, 411, p.134529_1 - 134529_18, 2024/01

https://doi.org/10.1016/j.conbuildmat.2023.134529

This study explores the influence of the interatomic structure of sodium aluminosilicate hydrate (N-A-S-H) with varying silica contents on the mechanical properties of metakaolin-based geopolymer. Geopolymer pastes comprising Si/Al ratios between 2.0 and 3.0 were synthesized. A larger number of Si-O-Si linkages compared to Si-O-Al linkages and a higher atomic number density were found in the geopolymers with higher silica contents, which enhanced the compressive strength of the geopolymer pastes up to the optimal Si/Al ratio of 2.5. The paste with a Si/Al = 2.5 exhibited a greater portion of Q(1Al and 2Al) and denser morphology compared to the other geopolymer pastes. Furthermore, in-situ high-energy synchrotron X-ray scattering experiments were conducted to assess the elastic modulus of the aluminosilicate structure at a local atomic scale. The modulus value in real space decreases with increasing silica contents up to Si/Al = 2.5 and increases with the presence of excessive unreacted silica fume. The modulus value in reciprocal space for the axial and lateral directions both presented a positive value at the geopolymer comprising a Si/Al ratio higher than 2.5, indicating that the load-bearing property of N-A-S-H changed at higher Si/Al ratios. Moreover, the smallest difference between the strains along the axial and lateral directions was detected for the geopolymer with Si/Al = 2.5 in both the real and reciprocal space, owing to the most interconnected and flexible nanostructure, which led to the highest mechanical strength.

Influence of group IV element on basic mechanical properties of BCC medium-entropy alloys using machine-learning potentials

Lobzenko, I.; 都留 智仁; 他2名*

Computational Materials Science, 219, p.112010_1 - 112010_9, 2023/02

https://doi.org/10.1016/j.commatsci.2023.112010

To elucidate the origin of excellent mechanical properties of high-entropy alloys (HEA), it is essential to develop the atomic-level depiction of defect structures considering the effects of the constituent elements. While classical molecular dynamics have been one of the most effective tools for understanding the defect structures from the atomic level, there is still a problem with the accuracy of the inter-atomic potential of complicated alloy systems such as HEA. A new technique for building such potentials based on machine learning was recently developed. We employed the technique and constructed highly accurate potentials with good robustness for two BCC medium-entropy alloys: MoNbTa and ZrNbTa. Atomic simulation based on the new potentials indicate significant differences in the fundamental mechanical properties of two alloys, depending on the constituent elements, that dominate deformation behavior.

Effect of magnesium silicate hydrate (M-S-H) formation on the local atomic arrangements and mechanical properties of calcium silicate hydrate (C-S-H); In situ X-ray scattering study

Kim, G.*; Im, S.*; Jee, H.*; Suh, H.*; Cho, S.*; 兼松 学*; 諸岡 聡; 小山 拓*; 西尾 悠平*; 町田 晃彦*; et al.

Cement and Concrete Research, 159, p.106869_1 - 106869_17, 2022/09

https://doi.org/10.1016/j.cemconres.2022.106869

This study explored the effect of M-S-H formation on the local atomic arrangements and mechanical properties of C-S-H. The elastic moduli of the samples were calculated using shifted atomic distances (r) and d-spacings (d) acquired by applying an external load on the pastes during X-ray scattering experiments. The experimental results indicated that the crystal structure of C-S-H remained intact with MgCl addition. At the highest Mg/Si ratio (Ca/Si = 0.6, Mg/Si = 0.2), change in the dominant phase occurred from C-S-H to M-S-H because the low pH environment hindered the formation of C-S-H and facilitated the formation of M-S-H. The elastic modulus decreased with increasing Mg/Si ratio up to 0.1 owing to both C-S-H destabilization and low M-S-H content in the samples. Conversely, the elastic modulus increased in the paste synthesized with the highest Mg/Si ratio because considerable M-S-H had formed, which exhibited a higher elastic modulus than C-S-H.

Revealing the ion dynamics in LiGePS by quasi-elastic neutron scattering measurements

堀 智*; 菅野 了次*; Kwon, O.*; 加藤 祐樹*; 山田 武*; 松浦 直人*; 米村 雅雄*; 神山 崇*; 柴田 薫; 川北 至信

Journal of Physical Chemistry C, 126(22), p.9518 - 9527, 2022/06

https://doi.org/10.1021/acs.jpcc.2c01748

Understanding Li-ion conduction in superionic conductors accelerates the development of new solid electrolytes to enhance the charge-discharge performances of all-solid-state batteries. We performed a quasi-elastic neutron scattering study on a model superionic conductor (LiGePS, LGPS), to reveal its ion dynamics on an angstrom-scale spatial range and a pico-to-nanosecond temporal range. The observation of spectra at 298 K confirmed the high lithium diffusivity. The obtained diffusion coefficient was in the order of 10 cms at temperatures 338 K and was higher than the reported diffusion coefficient over a longer time scale, as determined by the pulse-field gradient nuclear magnetic resonance method. This difference indicates that there are impediments to ionic motion over a longer time scale. The dynamic behavior of the Li ions was compared with that observed for the LiPSO phase, which possesses the same crystal structure type, but a lower ionic conductivity. The LGPS phase possessed a high lithium mobility over a distance of 10 , as well as a larger fraction of mobile Li ions, thereby indicating that these features enhance lithium conduction over a longer spatial scale, which is important in all-solidstate batteries.

Relevance of hydrogen bonded associates to the transport properties and nanoscale dynamics of liquid and supercooled 2-propanol

Zhai, Y.*; Luo, P.*; 長尾 道弘*; 中島 健次; 菊地 龍弥*; 川北 至信; Kienzle, P. A.*; Z, Y.*; Faraone, A.*

Physical Chemistry Chemical Physics, 23(12), p.7220 - 7232, 2021/03

https://doi.org/10.1039/d0cp05481j

2-Propanol was investigated, in both the liquid and supercooled states, as a model system to study how hydrogen bonds affect the structural relaxation and the dynamics of mesoscale structures, of approximately several Angstroms, employing static and quasi-elastic neutron scattering and molecular dynamics simulation. Dynamic neutron scattering measurements were performed over an exchanged wave-vector range encompassing the pre-peak, indicative of the presence of H-bonding associates, and the main peak. The dynamics observed at the pre-peak is associated with the formation and disaggregation of the H-bonded associates and is measured to be at least one order of magnitude slower than the dynamics at the main peak, which is identified as the structural relaxation. The measurements indicate that the macroscopic shear viscosity has a similar temperature dependence as the dynamics of the H-bonded associates, which highlights the important role played by these structures, together with the structural relaxation, in defining the macroscopic rheological properties of the system. Importantly, the characteristic relaxation time at the pre-peak follows an Arrhenius temperature dependence whereas at the main peak it exhibits a non-Arrhenius behavior on approaching the supercooled state. The origin of this differing behavior is attributed to an increased structuring of the hydrophobic domains of 2-propanol accommodating a more and more encompassing H-bond network, and a consequent set in of dynamic cooperativity.

Segmental motions of proteins under non-native states evaluated using quasielastic neutron scattering

藤原 悟*; 松尾 龍人*; 杉本 泰伸*; 柴田 薫

Journal of Physical Chemistry Letters (Internet), 10(23), p.7505 - 7509, 2019/12

https://doi.org/10.1021/acs.jpclett.9b03196

無秩序なポリペプチド鎖のダイナミクスの特性評価は、本質的に無秩序状態なタンパク質およびフォールディングプロセスに関連する非ネイティブ状態下のタンパク質の挙動を解明するために必要である。本研究では、小角X線散乱測定データと動的光散乱測定データと組み合わせて準弾性中性子散乱測定データから、タンパク質のセグメント運動と分子全体の拡散および局所側鎖運動を評価する方法を独自に開発した。そしてこの方法を、非フォールディング状態およびメルトグロビュール(MG)状態のタンパク質RNase Aに適用し、セグメント運動から生じる拡散係数を評価し、非フォールディング状態とMG状態で異なる値をとることを明らかにした。またこの方法で得られた値は、蛍光現象を用いた別の測定技術を使用して得られた値と一致していることも確認できた。これらの研究成果は、この方法の、さまざまな無秩序状態でのタンパク質の挙動を特徴付ける実行可能性だけでなく、有用性も示している。