Liss, K.-D.*; Harjo, S.; Kawasaki, Takuro; Aizawa, Kazuya; Xu, P. G.
Journal of Alloys and Compounds, 869, p.159232_1 - 159232_9, 2021/07
Yamashita, Takayuki*; Koga, Norimitsu*; Kawasaki, Takuro; Morooka, Satoshi; Tomono, Shohei*; Umezawa, Osamu*; Harjo, S.
Materials Science & Engineering A, 819, p.141509_1 - 141509_10, 2021/07
Kumagai, Masayoshi*; Akita, Koichi*; Kuroda, Masatoshi*; Harjo, S.
Materials Science & Engineering A, 820, p.141582_1 - 141582_9, 2021/07
Xu, P. G.; Liss, K.-D.*
Quantum Beam Science (Internet), 5(2), p.11_1 - 11_14, 2021/06
Nishida, Satoru*; Nishino, Soichiro*; Sekine, Masahiko*; Oka, Yuki*; Harjo, S.; Kawasaki, Takuro; Suzuki, Hiroshi; Morii, Yukio*; Ishii, Yoshinobu*
Materials Transactions, 62(5), p.667 - 674, 2021/05
Temleitner, L.*; Hattori, Takanori; Abe, Jun*; Nakajima, Yoichi*; Pusztai, L.*
Molecules (Internet), 26(5), p.1218_1 - 1218_12, 2021/03
Total structure factors of per-deuterated methanol and heavy water, CDOD and DO, have been determined across the entire composition range at pressures of up to 1.2 GPa, by neutron diffraction. Largest variations due to increasing pressure were observed below 5 , mostly as shifts of the first and second maxima. Molecular dynamics computer simulations been conducted at the experimental pressures to interpret neutron diffraction results. The peak shifts mentioned above could be qualitatively reproduced by simulations. In order to reveal the influence of changing pressure on the local intermolecular structure, simulated structures have been analyzed in terms of hydrogen bond related partial radial distribution functions and size distributions of hydrogen bonded cyclic entities. Distinct differences between pressure dependent structures of water-rich and methanol-rich composition regions have been revealed.
Harjo, S.; Kawasaki, Takuro; Tsuchida, Noriyuki*; Morooka, Satoshi; Gong, W.*
ISIJ International, 61(2), p.648 - 656, 2021/02
Hosokawa, Shinya*; Kawakita, Yukinobu; Pusztai, L.*; Ikeda, Kazutaka*; Otomo, Toshiya*
Journal of the Physical Society of Japan, 90(2), p.024601_1 - 024601_12, 2021/02
Suzuki, Tamaki*; Okawa, Teppei*; Harjo, S.; Sasaki, Toshihiko*
Nihon Kikai Gakkai Rombunshu (Internet), 87(894), p.20-00377_1 - 20-00377_15, 2021/02
Wang, Y.*; Tomota, Yo*; Omura, Takahito*; Gong, W.*; Harjo, S.; Tanaka, Masahiko*
Acta Materialia, 196, p.565 - 575, 2020/09
Saito, Hiroyuki*; Machida, Akihiko*; Hattori, Takanori; Sano, Asami; Funakoshi, Kenichi*; Sato, Toyoto*; Orimo, Shinichi*; Aoki, Katsutoshi*
Physica B; Condensed Matter, 587, p.412153_1 - 412153_6, 2020/06
The site occupancy of deuterium (D) atoms in face-centered-cubic nickel (fcc Ni) was measured along a cooling path from 1073 to 300 K at an initial pressure of 3.36 GPa via in situ neutron powder diffraction. Deuterium atoms predominantly occupy the octahedral (O) sites and slightly occupy the tetrahedral (T) sites of the fcc metal lattice. The O-site occupancy increases from 0.4 to 0.85 as the temperature is lowered from 1073 to 300 K. Meanwhile, the T-site occupancy remains c.a. 0.02. The temperature-independent behavior of the T-site occupancy is unusual, and its process is not yet understood. From the linear relation between the expanded lattice volume and D content, a D-induced volume expansion of 2.09(13) atom was obtained. This value is in agreement with the values of 2.14-2.2 atom previously reported for Ni and Ni Fe alloy.
Hayashi, Makoto*; Okido, Shinobu*; Suzuki, Hiroshi
Quantum Beam Science (Internet), 4(2), p.18_1 - 18_12, 2020/06
Naoe, Takashi; Harjo, S.; Kawasaki, Takuro; Xiong, Z.*; Futakawa, Masatoshi
JPS Conference Proceedings (Internet), 28, p.061009_1 - 061009_6, 2020/02
At the J-PARC, a mercury target vessel made of 316L SS suffers proton and neutron radiation environment. The target vessel also suffers cyclic impact stress caused by the proton beam-induced pressure waves. The vessel suffers higher than 4.510 cyclic loading during the expected service life of 5000 h. We have investigated fatigue strength 316L SS up to gigacycle in the previous studies. The cyclic hardening and softening behavior were observed. In this study, to evaluate the cyclic hardening/softening behavior, the dislocation densities of specimens were measured using the neutron diffraction method at the MLF BL-19. The result showed that the dislocation density of a 316L SS was increased with increasing the number of loading cycles. By contrast, in the case of cold-rolled 316L SS, annihilation and re-accumulation of dislocation by cyclic loading were observed. In the workshop, result of neutron diffraction measurement will be introduced with the progress of fatigue test.
Harjo, S.; Kawasaki, Takuro; Grazzi, F.*; Shinohara, Takenao; Tanaka, Manako*
Materialia, 7, p.100377_1 - 100377_9, 2019/09
Fukui, Hiroshi*; Fujimoto, Manato*; Akahama, Yuichi*; Sano, Asami; Hattori, Takanori
Acta Crystallographica Section B; Structural Science, Crystal Engineering and Materials (Internet), 75(4), p.742 - 749, 2019/08
Monoclinic ZrO baddeleyite exhibits anomalous softenings of bulk modulus and atom vibrations with compression. We have investigated the pressure evolution of the structure by neutron powder diffraction combined with ab-initio calculations. The present results showed that the anomalous pressure response of the bulk modulus is related not to the change in the bonding characters but to the deformation of an oxygen sublattice, especially one of layers made of oxygens in the crystallographic * plane. The layer consists of two parallelograms; one is rotating with little distortion and the other is being distorted with increasing pressure. This deformation of this layer makes one of Zr-O distances long, resulting in the softening of some atom vibrational modes.
Kyono, Atsushi*; Kato, Masato*; Sano, Asami; Machida, Shinichi*; Hattori, Takanori
Physics and Chemistry of Minerals, 46(5), p.459 - 469, 2019/05
To reveal the decomposition mechanism with temperature under high-pressure, crystal structure of a hydrogrossular, katoite CaAl(OD) has been studied by in-situ neutron diffraction at 8 GPa. Although unusual expansion behavior was discerned at 200-400C, the unit cell was continuously expanded up to 850C. At 900C, katoite was decomposed, indicating that pressure strongly increases dehydration temperature from 300C to 900C. On release of pressure, the katoite reappear together with corundum and portlandite. At 8 GPa, CaO and AlO polyhedra expand with temperature up to 850C by about 8% and 13%, respectively. On the other hand, tetrahedral interstices are isotopically squeezed by about 10%: due to the expansion of above polyhedra. The neighboring D-D distance remains almost unchanged in this temperature range, while the O-D bond distance shrinks drastically just before decomposition. This finding suggests that the shortening of O-D distance caused by the D-D repulsion destabilizes the O-D bond, which induces the thermal decomposition of katoite.
Ikuta, Daijo*; Otani, Eiji*; Sano, Asami; Shibazaki, Yuki*; Terasaki, Hidenori*; Yuan, L.*; Hattori, Takanori
Scientific Reports (Internet), 9, p.7108_1 - 7108_8, 2019/05
Hydrogen is likely one of the light elements in the Earth's core. Despite its importance, no direct observation has been made of hydrogen in an iron lattice at high pressure. We made the first direct determination of site occupancy and volume of interstitial hydrogen in a face-centered cubic (fcc) iron lattice up to 12 GPa and 1200 K using the in situ neutron diffraction method. At pressures 5 GPa, the hydrogen content in the fcc iron hydride lattice (x) was small at x 0.3, but increased to x 0.8 with increasing pressure. Hydrogen atoms occupy both octahedral (O) and tetrahedral (T) sites; typically 0.870 in O-sites and 0.057 in T-sites at 12 GPa and 1200 K. The fcc lattice expanded approximately linearly at a rate of 2.22 per hydrogen atom, which is higher than previously estimated (1.9 /H). The lattice expansion by hydrogen dissolution was negligibly dependent on pressure. The large lattice expansion by interstitial hydrogen reduced the estimated hydrogen content in the Earth's core that accounted for the density deficit of the core. The revised analyses indicate that whole core may contain hydrogen of 80 times of the ocean mass with 79 and 0.8 ocean mass for the outer and inner cores, respectively.
Yano, Naomine*; Yamada, Taro*; Hosoya, Takaaki*; Ohara, Takashi; Tanaka, Ichiro*; Niimura, Nobuo*; Kusaka, Katsuhiro*
Acta Crystallographica Section D; Structural Biology (Internet), 74(11), p.1041 - 1052, 2018/11
Yoshida, Koji*; Inoue, Takuya*; Torigoe, Motokatsu*; Yamada, Takeshi*; Shibata, Kaoru; Yamaguchi, Toshio*
Journal of Chemical Physics, 149(12), p.124502_1 - 124502_10, 2018/09
Differential scanning calorimetry, X-ray diffraction, and quasi-elastic neutron scattering (QENS) measurements of aqueous glycine solutions confined in mesoporous silica (MCM-41) were performed at different glycine concentrations, pH, and loading ratio (= mass of glycine solution / mass of dry MCM-41) in the temperature range from 305 to 180 K to discuss the confinement effect on the thermal behavior, the structure, and the dynamic properties of the solutions.
Chanyshev, A. D.*; Litasov, K. D.*; Rashchenko, S.*; Sano, Asami; Kagi, Hiroyuki*; Hattori, Takanori; Shatskiy, A. F.*; Dymshits, A. M.*; Sharygin, I. S.*; Higo, Yuji*
Crystal Growth & Design, 18(5), p.3016 - 3026, 2018/05
The high-temperature structural properties of solid benzene were studied at 1.5-8.2 GPa up to melting or decomposition using multi-anvil apparatus and in situ neutron and X-ray diffraction. The crystal structure of deuterated benzene phase II (P2/c unit cell) was refined at 3.6-8.2 GPa and 473-873 K. Our data show a minor temperature effect on the change in the unit cell parameters of deuterated benzene at 7.8-8.2 GPa. At 3.6-4.0 GPa, we observed the deviation of deuterium atoms from the benzene ring plane and minor zigzag deformation of the benzene ring, enhancing with the temperature increase caused by the displacement of benzene molecules and decrease of van der Waals bond length between the -conjuncted carbon skeleton and the deuterium atom of adjacent molecule. Deformation of benzene molecule at 723-773 K and 3.9-4.0 GPa could be related to the benzene oligomerization at the same conditions. In the pressure range of 1.5-8.2 GPa, benzene decomposition was defined between 773-923 K. Melting was identified at 2.2 GPa and 573 K. Quenched products analyzed by Raman spectroscopy consist of carbonaceous material. The defined benzene phase diagram appears to be consistent with those of naphthalene, pyrene, and coronene at 1.5-8 GPa.