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Breaking the hard-sphere model with fluorite and antifluorite solid solutions

Vauchy, R.; 廣岡 瞬; 渡部 雅; 加藤 正人

Scientific Reports (Internet), 13, p.2217_1 - 2217_8, 2023/02

Using the hard-sphere model with the existing tabulated values of ionic radii to calculate the lattice parameters of minerals does not always match experimental data. An adaptation of this crystallographic model is proposed by considering the cations and anions as hard and soft spheres, respectively. We demonstrate the relevance of this hybrid model with fluorite and antifluorite-structured systems.


Rearrangement of hydrogen bonds in dehydrated raffinose tetrahydrate; A Time-of-flight neutron diffraction study

川崎 卓郎; 高橋 美和子*; 鬼柳 亮嗣; 大原 高志

Acta Crystallographica Section C; Structural Chemistry (Internet), 78(12), p.743 - 748, 2022/12

 被引用回数:0 パーセンタイル:0.01(Chemistry, Multidisciplinary)

Structural changes of the raffinose crystal on dehydration from the pentahydrate to the tetrahydrate were investigated by single-crystal time-of-flight neutron diffraction. It was revealed that during the dehydration, rearrangement occurs in the hydrogen bonds related to the lost water molecule, while the symmetry of the crystal structure is retained. The hydrogen-bonding status of raffinose pentahydrate and tetrahydrate were discussed comprehensively according to Jeffrey's hydrogen-bonding classification. It was shown that water molecules are hydrogen bonded to the surrounding molecules by ${it moderate}$ O-H...O hydrogen bonds and ${it weak}$ C-H...O hydrogen bonds, and the number of these two types of hydrogen bonds determines the water molecules that are removed by dehydration. The lattice constant c showed a significant decrease on dehydration and further dehydration leads to loss of crystallinity of the raffinose crystals.


Antiferromagnetism and mixed valency in the new Kondo lattice compound Ce$$_{3}$$Rh$$_{4}$$Sn$$_{7}$$

Opletal, P.; Duverger-N$'e$dellec, E.*; Miliyanchuk, K.*; Malick, S.*; Hossain, Z.*; Custers, J.*

Journal of Alloys and Compounds, 927, p.166941_1 - 166941_7, 2022/12

 被引用回数:0 パーセンタイル:0(Chemistry, Physical)

Single crystals of a new ternary compound Ce$$_{3}$$Rh$$_{4}$$Sn$$_{7}$$ were synthesized by flux method and its crystal structure and magnetic properties were studied by single crystal X-ray diffraction and magnetic susceptibility, specific heat and resistivity measurements. Ce$$_{3}$$Rh$$_{4}$$Sn$$_{7}$$ crystallizes in a new monoclinic crystal structure, space group $$P$$2$$_{1}$$m (No. 11) with Z = 2 and lattice parameters $$a$$ = 9.8708(5) ${AA}$, $$b$$ = 4.5779(3) ${AA}$; and $$c$$ = 14.2381(7) ${AA}$, $$beta$$ = 109.535(5)$$^{circ}$$, and V = 606.35(6) ${AA}$ $$^{3}$$. The structure exhibits three inequivalent Ce-sites. A striking structural motif is the tetragonal pyramid of Rh-ions surrounding the Ce2 yielding an extreme short Ce2-Rh1 spacing of $$d$$ = 2.7486(10) ${AA}$. This strong hint to mixed valent cerium behavior is supported by the entropy analysis. We argue that the Ce2-ion is in a nonmagnetic Ce$$^{3+ delta}$$ state while the other 2 Ce-sites are in a trivalent state. At low temperatures these latter become partially Kondo screened ($$T_{rm K}$$ $${approx}$$ 4 K) and order antiferromagnetic below $$T_{rm N}$$ = 2.31 K. The ordering is accompanied by a superzone gap-opening in direction of the magnetic propagation vector Q = (0, 0, l).


Crystal configuration dependence of CsI(Tl) scintillation detectors on environmental dose rate measurement

津田 修一; 斎藤 公明

Radiation Protection Dosimetry, 198(17), p.1283 - 1291, 2022/10

 被引用回数:0 パーセンタイル:0.01(Environmental Sciences)



Phase-field mobility for crystal growth rates in undercooled silicates, SiO$$_2$$ and GeO$$_2$$ liquids

河口 宗道; 宇埜 正美*

Journal of Crystal Growth, 585, p.126590_1 - 126590_7, 2022/05

過冷却ケイ酸塩,SiO$$_2$$,GeO$$_2$$融液中の11種類の酸化物または混合酸化物の結晶化におけるフェーズフィールド易動度$$L$$と結晶成長速度をフェーズフィールドモデル(PFM)を用いて計算し、$$L$$の物質依存性を議論した。実験の結晶成長速度と$$L=1$$のPFMシミュレーションから得られた結晶成長速度の比は、両対数プロットで結晶成長における固液界面プロセスの$$frac{TDelta T}{eta}$$のべき乗に比例した。また$$L=A(frac{k_{B}TDelta T}{6pi^{2}lambda^{3}eta T_{m} })^{B}$$のパラメータ$$A$$$$B$$$$A=6.7times 10^{-6}-2.6$$m$$^4$$J$$^{-1}$$s$$^{-1}$$,$$B=0.65-1.3$$であり、材料に固有の値であることが分かった。決定された$$L$$を用いたPFMシミュレーションにより、実験の結晶成長速度を定量的に再現することができた。$$A$$$$T_{m}$$における単位酸素モル質量あたりの陽イオンモル質量の平均の拡散係数と両対数グラフで比例関係にある。$$B$$は化合物中の酸素モル質量あたりの陽イオンのモル質量の総和$$frac{Sigma_{i}M_{i}}{M_{O}}$$に依存する。$$frac{Sigma_{i}M_{i}}{M_{O}}leq 25$$では、陽イオンのモル質量が大きくなるにつれて$$B$$は小さくなる。陽イオンのモル質量は陽イオンの移動の慣性抵抗に比例するため、$$B$$は陽イオンのモル質量の逆数で減少する。$$frac{Sigma_{i}M_{i}}{M_{O}}geq 25$$の重い陽イオンのケイ酸塩の結晶化では、$$B$$は約$$0.67$$で飽和し、$$T_{p}approx 0.9T_{m}$$となる。


Simultaneous determination of zircon crystallisation age and temperature; Common thermal evolution of mafic magmatic enclaves and host granites in the Kurobegawa granite, central Japan

湯口 貴史*; 山嵜 勇人*; 石橋 梢*; 坂田 周平*; 横山 立憲; 鈴木 哲士*; 小北 康弘; 三戸 和紗*; 井村 匠*; 大野 剛*

Journal of Asian Earth Sciences, 226, p.105075_1 - 105075_9, 2022/04

 被引用回数:2 パーセンタイル:71.89(Geosciences, Multidisciplinary)



Effect of uranium deficiency on normal and superconducting properties in unconventional superconductor UTe$$_2$$

芳賀 芳範; Opletal, P.; 常盤 欣文; 山本 悦嗣; 徳永 陽; 神戸 振作; 酒井 宏典

Journal of Physics; Condensed Matter, 34(17), p.175601_1 - 175601_7, 2022/04

 被引用回数:7 パーセンタイル:92.71(Physics, Condensed Matter)

Single crystals of the unconventional superconductor UTe$$_2$$ have been grown in various conditions. Superconducting samples are nearly stoichiometric within an experimental error of about 1%, while non-superconducting sample significantly deviates from the ideal composition. The superconducting UTe$$_2$$ showed that the large density of states was partially gapped in the normal state, while the non-superconducting sample is characterized by the relatively large electronic specific heat as reported previously.


A Scaling approach for retention properties of crystalline rock; Case study of the in-situ long-term sorption and diffusion experiment (LTDE-SD) at the $"A$sp$"o$ Hard Rock Laboratory in Sweden

舘 幸男; 伊藤 剛志*; Gylling, B.*

Water Resources Research, 57(11), 20 Pages, 2021/11

 被引用回数:1 パーセンタイル:16.45(Environmental Sciences)

本論文では、エスポ岩盤研究所で実施された原位置長期収着・拡散試験(LTDE-SD)のデータセットを用いて、収着及び拡散パラメータを実験室から原位置条件へと条件変換する手法を構築した。亀裂表面と岩石マトリクスの表面近傍の不均質性は、表面近傍での高い間隙率,拡散及び収着特性と、その段階的な変化を仮定した概念モデルによって評価された。非収着性のCl-36と低収着性のNa-22のモデル化結果によって、表面近傍の5mmの擾乱領域における間隙率と拡散係数の変化を考慮した概念モデルの妥当性が確認された。また、これらの陽イオンと陰イオンの拡散係数は、典型的な陽イオン加速と陰イオン排除の傾向を示した。一方で、収着メカニズムの異なる高収着性トレーサー(Cs-137, Ra-226, Ni-63, Np-237)のモデル化結果から、粒径サイズと収着分配係数との相関関係と、その表面近傍の擾乱との関係から条件変換する手法の有効性が確認された。


Quantifying the porosity of crystalline rocks by in situ and laboratory injection methods

M$"o$ri, A.*; Mazurek, M.*; 太田 久仁雄; Siitari-Kauppi, M.*; Eichinger, F.*; Leuenberger, M.*

Minerals (Internet), 11(10), p.1072_1 - 1072_17, 2021/10

 被引用回数:2 パーセンタイル:39.16(Geochemistry & Geophysics)

The porosity and pore geometry of rock samples from a coherent granodioritic rock body at the Grimsel Test Site in Switzerland was characterised by different methods using injection techniques. Results from in situ and laboratory techniques are compared by applying in situ resin impregnation techniques as well as rock impregnation and mercury injection under laboratory conditions. In situ resin impregnation of the rock matrix shows an interconnected pore network throughout the rock body, providing an important reservoir for pore water and solutes, accessible by diffusion. Porosity and pore connectivity do not vary as a function of distance to brittle shear zones. In situ porosity is about half the porosity value that was determined on rock samples in the laboratory. This could be due to that such samples were affected by artefacts created since core recovery. The extrapolation of laboratory measurements to in situ conditions requires great care and may not be feasible in all cases.


Structure of the {U$$_{13}$$} polyoxo cluster U$$_{13}$$O$$_{8}$$Cl$$_{x}$$(MeO)$$_{38-x}$$ (x = 2.3, MeO = methoxide)

Fichter, S.*; Radoske, T.*; 池田 篤史

Acta Crystallographica Section E; Crystallographic Communications (Internet), 77(8), p.847 - 852, 2021/08

A new type of polyoxo cluster complex that contains thirteen uranium atoms, {U$$_{13}$$}, was synthesised and characterised as [U$$_{13}$$($$mu$$$$_{4}$$-O$$_{rm oxo}$$)$$_{8}$$($$mu$$$$_{4}$$-O$$_{rm MeO}$$)$$_{2}$$($$mu$$$$_{2}$$-O$$_{rm MeO}$$)$$_{24}$$Cl$$_{x}$$(O$$_{rm MeO}$$)$$_{12-x}$$] (x = 2.3, MeO = methoxide) (I). The complex crystallises from methanol containing tetravalent uranium (U$$^{rm IV}$$) with a basic organic ligand. The characterised {U$$_{13}$$} polyoxo cluster complex possesses a single cubic uranium polyhedron at the centre of the cluster core. The observed shortening of U-O bonds, together with BVS calculations and the overall negative charge (2-) of (I), suggests that the central uranium atom in (I), that forms the single cubic polyhedron, is presumably oxidised to the pentavalent state (U$$^{rm V}$$) from the original tetravalent state (U$$^{rm IV}$$). Complex I is, hence, the first example of a polyoxo cluster possessing a single cubic coordination polyhedron of U$$^{rm V}$$.


Anisotropic thermal lattice expansion and crystallographic structure of strontium aluminide within Al-10Sr alloy as measured by in-situ neutron diffraction

Liss, K.-D.*; Harjo S.; 川崎 卓郎; 相澤 一也; 徐 平光

Journal of Alloys and Compounds, 869, p.159232_1 - 159232_9, 2021/07


 被引用回数:5 パーセンタイル:60.35(Chemistry, Physical)

The aluminium strontium master alloy Al-10Sr has been investigated by in-situ neutron diffraction upon a heating-cooling cycle, revealing composition, crystallographic structure, lattice evolution and linear thermal expansion coefficients. Expansion of the Al matrix between (23.5 ... 26.7)$$times$$10$$^{-6}$$ K$$^{-1}$$ depends on temperature and fits well to the literature values, extrapolating to higher temperature at 800 K. Thermal expansion is highly anisotropic for tetragonal Al$$_{4}$$Sr by a factor of 1.86 with values of 20.8 and 11.1$$times$$10$$^{-6}$$ K$$^{-1}$$ in ${it a}$ and ${it c}$-axis. The even large discrepancy to the Al matrix is prone to residual intergranular phase stresses, explaining the brittleness of such composite material. Upon first heating, recovery of the initially plastically deformed materials is observed until 600 K and 700 K, for Al$$_{4}$$Sr and Al. Rietveld analysis refines the 4${it e}$ Wyckoff positions of the ${it I}$ 4/${it m m m}$ crystal structure to ${it z}$ = 0.39 revealing that local tetrahedrons are regular while local hexagons are stretched, in contrast to the literature. Its lattice parameters report to $$a_{rm I}$$ = 4.44240(48) ${AA}$, $$c_{rm I}$$ = 11.0836(15) ${AA}$ at 300 K. Furthermore, the manuscript demonstrates full technical analysis of the neutron data. Findings feed into data bases and an outlook for improving mechanical properties of Al$$_{4}$$Sr composites is given.


Analysis and mapping of detailed inner information of crystalline grain by wavelength-resolved neutron transmission imaging with individual Bragg-dip profile-fitting analysis

櫻井 洋亮*; 佐藤 博隆*; 足立 望*; 諸岡 聡; 戸高 義一*; 加美山 隆*

Applied Sciences (Internet), 11(11), p.5219_1 - 5219_17, 2021/06

 被引用回数:2 パーセンタイル:44.89(Chemistry, Multidisciplinary)

As a new method for evaluating single crystal and oligocrystal, pulsed neutron Bragg-dip transmission analysis/imaging method is being developed. In this study, a single Bragg-dip profile fitting analysis method was newly developed, and applied for analyzing detailed inner information in a crystalline grain position-dependently. In the method, the spectrum profile of a single Bragg-dip is analyzed at each position over a grain. As a result, it is expected that changes of crystal orientation, mosaic spread angle and thickness of a perfect crystal can be evaluated from the wavelength, the width and the integrated intensity of the Bragg-dip, respectively. For confirming this effectiveness, the method was applied to experimental data of position-dependent Bragg-dip transmission spectra of a Si-steel plate consisting of oligocrystals. As a result, inner information of multiple crystalline grains could be visualized and evaluated. The small change of crystal orientation in a grain, about 0.4$$^{circ}$$, could be observed by imaging the Bragg-dip wavelengths. By imaging the Bragg-dip widths, both another grain and mosaic block in a grain were detected. Furthermore, imaging results of the integrated intensities of Bragg-dips were consistent with the results of Bragg-dip width imaging. These small crystallographic changes have not been observed and visualized by previous Bragg-dip analysis methods.


Single-crystal growth and magnetic phase diagram of the enantiopure crystal of NdPt$$_2$$B

佐藤 芳樹*; 本多 史憲*; Maurya, A.*; 清水 悠晴*; 仲村 愛*; 本間 佳哉*; Li, D.*; 芳賀 芳範; 青木 大*

Physical Review Materials (Internet), 5(3), p.034411_1 - 034411_9, 2021/03

 被引用回数:1 パーセンタイル:12.36(Materials Science, Multidisciplinary)

Single-crystal growth and magnetic properties of NdPt$$_2$$B are reported on a enantiopure crystal. We observed multiple phase transitions at 9.5 and 11 K under zero magnetic field. Nontrivial magnetic phase diagram demonstrates the competitive interactions in this system.


Analyses of $$H$$*(10) dose rates measured in environment contaminated by radioactive caesium; Correction of directional dependence of scintillation detectors

津田 修一; 谷垣 実*; 吉田 忠義; 奥村 良*; 斎藤 公明

Radiation Protection Dosimetry, 193(3-4), p.228 - 236, 2021/03

 被引用回数:2 パーセンタイル:48.75(Environmental Sciences)



Phase-field model for crystallization in alkali disilicate glasses; Li$$_2$$O-2SiO$$_2$$, Na$$_2$$O-2SiO$$_2$$ and K$$_2$$O-2SiO$$_2$$

河口 宗道; 宇埜 正美*

Journal of the Ceramic Society of Japan, 128(10), p.832 - 838, 2020/10

 被引用回数:2 パーセンタイル:15.25(Materials Science, Ceramics)

本研究では、移動度係数($$L$$)を新しく定義することで、溶融酸化物系におけるフェーズフィールド法(PFM)の技術を開発した。一定の移動係数$$L$$を用いたPFM計算から得られた結晶成長速度($$v_0$$)は、normal growthモデルの熱力学的推進力と同程度であった。また$$L$$の温度依存性は、実験から得られた結晶成長速度と$$v_0$$から決定し、その決定した$$L$$を使って、二酸化アルカリケイ酸ガラスのLi$$_2$$O-2SiO$$_2$$, Na$$_2$$O-2SiO$$_2$$, K$$_2$$O-2SiO$$_2$$の結晶成長速度($$v$$)をシミュレーションした。$$v$$の温度依存性は定性的および定量的に非常に良く一致したため、本PFM計算は$$L$$の有効性を実証した。特に、PFM計算によって得られた$$v$$は、融点($$T_{rm m}$$)で増大し、$$T_{rm m}$$-100Kでピークを示した。さらなる温度の下降では、$$v$$は明確に0ms$$^-1$$に近づくことが分かった。この振舞いは、界面のジャンプ過程を表現する$$L$$によって$$v$$が制限されているためである。$$L$$のパラメータ$$B$$の感度についてもPFM計算を行い、$$B$$$$0$$から$$2$$まで増加すると、$$v$$のピークはより急峻に、ピーク温度は高温側にシフトすることが分かった。アルカリ金属の原子番号が増加するにつれてイオンポテンシャルは減少するので、$$L$$のパラメータ$$A$$$$B$$は、それぞれ指数関数的に増加、直線的に減少することになったと考えられる。本計算により$$L$$$$A$$$$B$$は互いに密接な関係であることが分かった。


Cesium chemisorbed species onto stainless steel surfaces; An Atomistic scale study

Miradji, F.; 鈴木 知史; 中島 邦久; 逢坂 正彦

Journal of Physics and Chemistry of Solids, 136, p.109168_1 - 109168_9, 2020/01

 被引用回数:2 パーセンタイル:17.39(Chemistry, Multidisciplinary)

Under the scope of Fukushima Daiichi Nuclear Power Station (1-F) severe accident (SA), Cs retention is of high interest as its impacts Cs distribution, decommissioning and dismantling work of the reactor. To derive consistent and appropriate models for such process, accurate thermodynamic properties of Cs chemisorbed species are required by the SA analysis codes. In particular, for CsFeSiO$$_4$$, a newly identified Cs chemisorbed species under conditions similar to 1-F SA, the thermodynamic data are unknown in literature. We propose in this work the obtention of the fundamental properties of this substance by theoretical approaches. The consistency and appropriateness of derived computational methodology have been investigated by calculating the thermodynamic properties of relatively known Cs-Si-O substances. It was found that our computational methodology provides excellent agreement with literature data lying between 1-4% for the formation energy, 1-5% for standard entropy and heat capacity. The thermodynamic properties of CsFeSiO$$_4$$ in function of temperature have been estimated for the first time using harmonic and quasi-harmonic approximations, values being consistent with both methodologies.


Microstructure and texture evolution and ring-tensile properties of recrystallized FeCrAl ODS cladding tubes

Aghamiri, S. M. S.*; 曽和 貴志*; 鵜飼 重治*; 大野 直子*; 坂本 寛*; 山下 真一郎

Materials Science & Engineering A, 771, p.138636_1 - 138636_12, 2020/01

 被引用回数:21 パーセンタイル:89.1(Nanoscience & Nanotechnology)

酸化物分散強化型FeCrAlフェライト鋼は、高温までの優れた機械特性とアルミナ皮膜形成による水蒸気酸化特性の著しい改善により、軽水炉用事故耐性燃料被覆管候補材料として開発されてきている。本研究では、被覆管成型プロセスにおいて、1100$$^{circ}$$Cと1150$$^{circ}$$Cの異なる引き抜き温度で成型した時のFeCrAl-ODS被覆管の微細組織特性及び引張特性を調査した。温間引き抜き成型した試料では、$$<$$110$$>$$方向に沿った集合組織を有するミクロンサイズの$$alpha$$繊維であったのに対し、冷間ピルガ-圧延で成型した微細組織では、結晶の回転を経由し、$$<$$110$$>$$方向に沿った集合組織を有するミクロンサイズの$$alpha$$繊維と{111}面に沿った集合組織を有するサブミクロンサイズの$$gamma$$繊維が確認された。次に、最終アニーリングを行うことで、これらの組織は約810-850$$^{circ}$$Cで再結晶化した大粒径の再結晶組織に変化した。再結晶被覆管材において、これら2つの異なる集合体組織発達が生じた。すなわち、引き抜き温度を1100$$^{circ}$$Cにして成型した時に形成した(110) $$<$$211$$>$$集合組織を有する大きな伸張粒と、より高い温度の1150$$^{circ}$$Cで引き抜き成型した時に見られた(110) $$<$$211$$>$$集合組織と{111} $$<$$112$$>$$集合組織である。1100$$^{circ}$$Cで引き抜き加工を施した被覆管において生じた異なる集合組織の発達と再結晶の遅延は、酸化物粒子の高密度分散に起因していると考えられる。



市川 康明*; 木本 和志*; 松井 裕哉

JAEA-Research 2019-005, 32 Pages, 2019/10





小川 渉*; 菖蒲 敬久; 筧 瑞恵*; 鞍谷 文保*; 小出 俊雄*; 文殊 義之*; 水田 泰次*

日本金属学会誌, 83(4), p.128 - 135, 2019/04

 被引用回数:1 パーセンタイル:7.75(Metallurgy & Metallurgical Engineering)




戸栗 智仁*; 矢萩 良二*; 沖原 光信*; 竹内 伸光*; 黒崎 ひろみ*; 松井 裕哉

JAEA-Technology 2018-017, 161 Pages, 2019/03



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