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Journal Articles

Pressure-dependent structure of methanol-water mixtures up to 1.2 GPa; Neutron diffraction experiments and molecular dynamics simulations

Temleitner, L.*; Hattori, Takanori; Abe, Jun*; Nakajima, Yoichi*; Pusztai, L.*

Molecules (Internet), 26(5), p.1218_1 - 1218_12, 2021/03

 Times Cited Count:0

Total structure factors of per-deuterated methanol and heavy water, CD$$_{3}$$OD and D$$_{2}$$O, 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 $$Q=$$ 5 $AA$^{-1}$$, 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.

JAEA Reports

Data report of ROSA/LSTF experiment SB-SL-01; Main steam line break accident

Takeda, Takeshi

JAEA-Data/Code 2020-019, 58 Pages, 2021/01

JAEA-Data-Code-2020-019.pdf:3.85MB

An experiment denoted as SB-SL-01 was conducted on March 27, 1990 using the Large Scale Test Facility (LSTF) in the Rig of Safety Assessment-IV (ROSA-IV) Program. The ROSA/LSTF experiment SB-SL-01 simulated a main steam line break (MSLB) accident in a pressurized water reactor (PWR). The test assumptions were made such as auxiliary feedwater (AFW) injection into secondary-side of both steam generators (SGs) and coolant injection from high pressure injection (HPI) system of emergency core cooling system into cold legs in both loops. The MSLB led to a fast depressurization of broken SG, which caused a decrease in the broken SG secondary-side wide-range liquid level. The broken SG secondary-side wide-range liquid level recovered because of the AFW injection into the broken SG secondary-side. The primary pressure temporarily decreased a little just after the MSLB, and increased up to 16.1 MPa following the closure of the SG main steam isolation valves. Coolant was manually injected from the HPI system into cold legs in both loops a few minutes after the primary pressure reduced to below 10 MPa. The primary pressure raised due to the HPI coolant injection, but was kept at less than 16.2 MPa by fully opening a power-operated relief valve of pressurizer. The core was filled with subcooled liquid through the experiment. Thermal stratification was seen in intact loop cold leg during the HPI coolant injection owing to the flow stagnation. On the other hand, significant natural circulation prevailed in broken loop. When the continuous core cooling was ensured by the successive coolant injection from the HPI system, the experiment was terminated. The experimental data obtained would be useful to consider recovery actions and procedures in the multiple fault accident with the MSLB of PWR. This report summarizes the test procedures, conditions, and major observations in the ROSA/LSTF experiment SB-SL-01.

Journal Articles

Neutron diffraction study on the deuterium composition of nickel deuteride at high temperatures and high pressures

Saito, Hiroyuki*; Machida, Akihiko*; Hattori, Takanori; Sano, Asami; Funakoshi, Kenichi*; Sato, Toyoto*; Orimo, Shinichi*; Aoki, Katsutoshi*

Physica B; Physics of Condensed Matter, 587, p.412153_1 - 412153_6, 2020/06

 Times Cited Count:0 Percentile:100(Physics, Condensed Matter)

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) ${AA $^{3}$/D}$ atom was obtained. This value is in agreement with the values of 2.14-2.2 ${AA $^{3}$/D}$ atom previously reported for Ni and Ni$$_{0.8}$$ Fe$$_{0.2}$$ alloy.

JAEA Reports

Code-B-2.5.2 for stress calculation for SiC-TRISO fuel particle

Aihara, Jun; Goto, Minoru; Ueta, Shohei; Tachibana, Yukio

JAEA-Data/Code 2019-018, 22 Pages, 2020/01

JAEA-Data-Code-2019-018.pdf:1.39MB

Concept of Pu-burner high temperature gas-cooled reactor (HTGR) was proposed for purpose of more safely reducing amount of recovered Pu. In Pu-burner HTGR concept, coated fuel particle (CFP), with ZrC coated yttria stabilized zirconia (YSZ) containing PuO$$_{2}$$ (PuO$$_{2}$$-YSZ) small particle and with tri-structural isotropic (TRISO) coating, is employed for very high burn-up and high nuclear proliferation resistance. ZrC layer is oxygen getter. On the other hand, we have developed Code-B-2.5.2 for prediction of pressure vessel failure probabilities of SiC-tri-isotropic (TRISO) coated fuel particles for HTGRs under operation by modification of an existing code, Code-B-2. The main purpose of modification is preparation of applying code for CFPs of Pu-burner HTGR. In this report, basic formulae are described.

Journal Articles

Structure change of monoclinic ZrO$$_{2}$$ baddeleyite involving softenings of bulk modulus and atom vibrations

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

 Times Cited Count:1 Percentile:72.8(Chemistry, Multidisciplinary)

Monoclinic ZrO$$_{2}$$ 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 $$a$$* 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.

Journal Articles

Crystal structure change of katoite, Ca$$_{3}$$Al$$_{2}$$(O$$_{4}$$D$$_{4}$$)$$_{3}$$, with temperature at high pressure

Kyono, Atsushi*; Kato, Masato*; Sano, Asami; Machida, Shinichi*; Hattori, Takanori

Physics and Chemistry of Minerals, 46(5), p.459 - 469, 2019/05

 Times Cited Count:1 Percentile:81.42(Materials Science, Multidisciplinary)

To reveal the decomposition mechanism with temperature under high-pressure, crystal structure of a hydrogrossular, katoite Ca$$_{3}$$Al$$_{2}$$(O$$_{4}$$D$$_{4}$$)$$_{3}$$ has been studied by in-situ neutron diffraction at 8 GPa. Although unusual expansion behavior was discerned at 200-400$$^circ$$C, the unit cell was continuously expanded up to 850$$^circ$$C. At 900$$^circ$$C, katoite was decomposed, indicating that pressure strongly increases dehydration temperature from 300$$^circ$$C to 900$$^circ$$C. On release of pressure, the katoite reappear together with corundum and portlandite. At 8 GPa, CaO$$_{8}$$ and AlO$$_{6}$$ polyhedra expand with temperature up to 850$$^circ$$C 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.

Journal Articles

Numerical study on effect of pressure on behavior of bubble coalescence by using CMFD simulation

Ono, Ayako; Suzuki, Takayuki*; Yoshida, Hiroyuki

Proceedings of 26th International Conference on Nuclear Engineering (ICONE-26) (Internet), 6 Pages, 2018/07

The mechanism of critical heat flux (CHF) for higher system pressure remains to be clarified, even though it is important to evaluate the CHF for the light water reactor (LWR) which is operated under the high pressure condition. In this study, the process of bubble coalescence was simulated by using a computational multi-fluid dynamics (CMFD) simulation code TPFIT under various system pressure in order to investigate the behavior of bubbles as a basic study. The growth of bubbles was simulated by blowing of vapor from a tiny orifice simulating bubble bottom. One or four orifices were located on the bottom surface in this simulation study. The numerical simulations were conducted by varying the pressure and temperature.

Journal Articles

Pressure-induced stacking disorder in boehmite

Ishii, Yusuke*; Komatsu, Kazuki*; Nakano, Satoshi*; Machida, Shinichi*; Hattori, Takanori; Sano, Asami; Kagi, Hiroyuki*

Physical Chemistry Chemical Physics, 20(24), p.16650 - 16656, 2018/06

 Times Cited Count:2 Percentile:83(Chemistry, Physical)

The structure of an aluminum layered hydroxide, boehmite ($$gamma$$-AlOOH), as a function of pressure was studied by using ${it in situ}$ synchrotron X-ray and neutron diffraction. Peak broadening and subsequent splitting, which are only found for hkl (h $$neq$$ 0) peaks in the X-ray diffraction patterns above 25 GPa, are explained by stacking disorder accompanied with a continuously increasing displacement of the AlO$$_{6}$$ octahedral layer along a-axis. This finding could be the first experimental result for the pressure-induced stacking disorder driven by the continuous layer displacement. The magnitude of the layer displacement was estimated from the X-ray scattering profile calculation based on the stacking disordered structure model. Hydrogen bond geometries of boehmite, obtained by structure refinements on the observed neutron diffraction patterns for deuterated sample up to 10 GPa, show linearly approaching O-D covalent and D$$cdots$$O hydrogen bond distances and they could merge below 26 GPa. The pressure-induced stacking disorder would make the electrostatic potential of hydrogen bonds asymmetric, yielding less chance for the proton-tunnelling.

Journal Articles

High-pressure-high-temperature study of benzene; Refined crystal structure and new phase diagram up to 8 GPa and 923 K

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

 Times Cited Count:12 Percentile:10.66(Chemistry, Multidisciplinary)

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$$_{1}$$/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 $$pi$$-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.

JAEA Reports

Data report of ROSA/LSTF experiment SB-SG-10; Recovery actions from multiple steam generator tube rupture accident

Takeda, Takeshi

JAEA-Data/Code 2018-004, 64 Pages, 2018/03

JAEA-Data-Code-2018-004.pdf:3.33MB

Experiment SB-SG-10 was conducted on November 17, 1992 using LSTF. Experiment simulated recovery actions from multiple steam generator (SG) tube rupture accident in PWR. Primary pressure was kept higher than broken SG secondary-side pressure due to coolant injection from high pressure injection (HPI) system into cold and hot legs even after start of full opening of intact SG relief valve (RV). Full opening of power-operated relief valve (PORV) in pressurizer (PZR) resulted in pressure equalization between primary and broken SG systems as well as PZR liquid level recovery. Broken SG RV opened once after start of intact SG RV full opening. Core was filled with saturated or subcooled liquid through experiment. Significant natural circulation prevailed in intact loop after start of intact SG RV full opening. Significant thermal stratification appeared in hot legs especially during time period of HPI coolant injection into hot legs.

Journal Articles

Bulk moduli and equations of state of ice VII and ice VIII

Klotz, S.*; Komatsu, Kazuki*; Kagi, Hiroyuki*; Kunc, K.*; Sano, Asami; Machida, Shinichi*; Hattori, Takanori

Physical Review B, 95(17), p.174111_1 - 174111_7, 2017/05

AA2017-0082.pdf:0.79MB

 Times Cited Count:19 Percentile:19.15(Materials Science, Multidisciplinary)

The compression behaviour of deuterated ice VII and VIII was investigated by high pressure neutron scattering in the pressure range 2-13.7 GPa between 93 K and 300 K. We establish equations-of-state which contain accurate values for the bulk moduli B$${}_{0}$$, their pressure derivatives B'$${}_{0}$$, as well as the ambient pressure volumina V$${}_{0}$$. These equations-of-state hold over a large part of the stability domain of ice VII, by comparison with available X-ray data, and to at least $${approx}$$ 13 GPa for ice VIII. They are indistinguishable at low pressures, but beyond $${approx}$$ 7 GPa and at low temperatures ice VIII appears to become stiffer than expected. This might be related to an anomalous phonon hardening observed previously in ice VIII in this $$P/T$$ range [D.D. Klug et al., Physical Review B, 70, 144113 (2004)].

Journal Articles

Ice VII from aqueous salt solutions; From a glass to a crystal with broken H-bonds

Klotz, S.*; Komatsu, Kazuki*; Pietrucci, F.*; Kagi, Hiroyuki*; Ludl, A.-A.*; Machida, Shinichi*; Hattori, Takanori; Sano, Asami; Bove, L. E.*

Scientific Reports (Internet), 6, p.32040_1 - 32040_8, 2016/08

 Times Cited Count:16 Percentile:48.56(Multidisciplinary Sciences)

It has been known since decades that certain aqueous salt solutions of LiCl and LiBr readily form glasses when cooled to below $$approx$$ 160 K. This fact has recently been exploited to produce a $$ll$$salty$$gg$$ high pressure ice form: When the glass is compressed at low temperatures to pressures higher than 4 GPa and subsequently warmed, it crystallizes into ice VII with the ionic species trapped inside the ice lattice. Here we report the extreme limit of salt incorporation into ice VII, using high pressure neutron diffraction and molecular dynamics simulations. We show that high-pressure crystallization of aqueous solutions of LiCl$$cdot$$5.6H$$_{2}$$O and LiBr$$cdot$$5.6H$$_{2}$$O leads to solids with strongly expanded volume, a destruction of the hydrogen-bond network with an isotropic distribution of water-dipole moments, as well as a crystal to-amorphous transition on decompression. This highly unusual behavior constitutes an interesting pathway from a glass to a crystal where translational periodicity is restored but the rotational degree of freedoms remaining completely random.

JAEA Reports

Data report of ROSA/LSTF experiment TR-LF-07; Loss-of-feedwater transient with primary feed-and-bleed operation

Takeda, Takeshi

JAEA-Data/Code 2016-004, 59 Pages, 2016/07

JAEA-Data-Code-2016-004.pdf:3.34MB

The TR-LF-07 test simulated a loss-of-feedwater transient in a PWR. A SI signal was generated when steam generator (SG) secondary-side collapsed liquid level decreased to 3 m. Primary depressurization was initiated by fully opening a power-operated relief valve (PORV) of pressurizer (PZR) 30 min after the SI signal. High pressure injection (HPI) system was started in loop with PZR 12 s after the SI signal, while it was initiated in loop without PZR when the primary pressure decreased to 10.7 MPa. The primary and SG secondary pressures were kept almost constant because of cycle opening of the PZR PORV and SG relief valves. The PZR liquid level began to drop steeply following the PORV full opening, which caused liquid level formation at the hot leg. The primary pressure became lower than the SG secondary pressure, which resulted in the actuation of accumulator (ACC) system in both loops. The primary feed-and-bleed operation was effective to core cooling because of no core uncovery.

Journal Articles

Hydrostatic compression behavior and high-pressure stabilized $$beta$$-phase in $$gamma$$-based titanium aluminide intermetallics

Liss, K.-D.*; Funakoshi, Kenichi*; Dippenaar, R. J.*; Higo, Yuji*; Shiro, Ayumi*; Reid, M.*; Suzuki, Hiroshi; Shobu, Takahisa; Akita, Koichi

Metals, 6(7), p.165_1 - 165_22, 2016/07

 Times Cited Count:16 Percentile:24.42(Materials Science, Multidisciplinary)

Titanium aluminides find application in modern light-weight, high-temperature turbines, such as aircraft engines, but suffer from poor plasticity during manufacturing and processing. Huge forging presses enable materials processing in the 10 GPa range and hence, it is necessary to investigate the phase-diagrams of candidate materials under these extreme conditions. Here we report on an in-situ synchrotron X-ray diffraction study in a large-volume-press of a modern ($$alpha_{2}$$ + $$gamma$$) two-phase material, Ti-45Al-7.5Nb-0.25C, under pressures up to 9.6 GPa and temperatures up to 1686 K. At room temperature, the volume response to pressure is accommodated by the transformation $$gamma$$ $$rightarrow$$ $$alpha_{2}$$ rather than volumetric strain, expressed by apparently high bulk moduli of both constituent phases. Crystallographic aspects, specifically lattice strain and atomic order are discussed in detail. It is interesting to note that this transformation takes place despite an increase in atomic volume, which is due to the high ordering energy of $$gamma$$. Upon heating under high pressure, both the eutectoid and $$gamma$$-solvus transition temperatures are elevated, and a third, cubic $$beta$$-phase is stabilized above 1350 K. Earlier research has shown that this $$beta$$-phase is very ductile during plastic deformation, essential in near-conventional forging processes. Here, we were able to identify an ideal processing window for near-conventional forging, while the presence of the detrimental $$beta$$-phase is not present under operating conditions. Novel processing routes can be defined from these findings.

Journal Articles

Overview of high-pressure neutron beamline, PLANET, and practical aspects of the experiments

Hattori, Takanori; Sano, Asami; Arima, Hiroshi*; Funakoshi, Kenichi*; Abe, Jun*; Machida, Shinichi*; Okazaki, Nobuo*; Ouchi, Keiichi*; Inamura, Yasuhiro

Koatsuryoku No Kagaku To Gijutsu, 26(2), p.89 - 98, 2016/06

PLANET is a high-pressure neutron beamline constructed at pulsed-neutron source in Materials and Life Science Facility (MLF) in J-PARC. The six-axis multi-anvil press designed for time of flight (TOF) neutron diffraction experiments enables routine data collection at high pressures and high temperatures up to 10 GPa and 2000 K, respectively. To obtain clean data, the beamline is equipped with the incident slits and receiving collimators that eliminate parasitic scattering from the high-pressure cell. The high performance of the diffractometer for the resolution ($$Delta d/d$$ $$sim$$ 0.6%) and the accessible d-spacing range (0.2 - 8.4 ${AA}$) together with low-parasitic scattering characteristics enables precise structure determination of crystals and liquids under high pressure and temperature conditions.

Journal Articles

Measurement of void fraction distribution in steam-water two-phase flow in a 4$$times$$4 bundle at 2 MPa

Liu, W.; Nagatake, Taku; Shibata, Mitsuhiko; Takase, Kazuyuki; Yoshida, Hiroyuki

Transactions of the American Nuclear Society, 114, p.875 - 878, 2016/06

To contribute to the clarification of the Fukushima Daiichi Accident, JAEA is working on getting instantaneous void fraction distribution data in steam water two - phase flow in rod bundle geometry under high pressure, high temperature condition, with using Wire Mesh Sensor (WMS) developed at JAEA for high pressure, high temperature condition, focusing on the low flow rate condition after the reactor scram. This paper reports the experimental results for the measured void fraction distribution in steam vapor two-phase flow in a 4 $$times$$ 4 bundle under 1.6 MPa (202 $$^{circ}$$C), 2.1 MPa (215 $$^{circ}$$C) and 2.6 MPa (226 $$^{circ}$$C) conditions. The data is expected to be used in the validation of the detailed two-phase flow codes TPFIT and ACE3D developed at JAEA. The time and space averaged void fraction data is also expected being used in the validation of the drift flux models implemented in the two fluids codes, such as TRACE code.

Journal Articles

How had the high-pressure neutron diffractometer PLANET been constructed?

Hattori, Takanori; Sano, Asami; Arima, Hiroshi*

Hamon, 26(2), p.85 - 90, 2016/05

PLANET is the first neutron powder diffractometer dedicated to high-pressure and high-temperature experiments in the World. The six-axis press designed for this beamline enables routine data collection at pressures and temperatures up to 10 GPa and 2000K. In this article, we introduce how the PLANET had been constructed.

Journal Articles

Synthesis, direct formation under high pressure, structure, and electronic properties of LiNbO$$_{3}$$-type oxide PbZnO$$_{3}$$

Mori, Daisuke*; Tanaka, Kie*; Saito, Hiroyuki; Kikegawa, Takumi*; Inaguma, Yoshiyuki*

Inorganic Chemistry, 54(23), p.11405 - 11410, 2015/12

 Times Cited Count:15 Percentile:27.52(Chemistry, Inorganic & Nuclear)

Journal Articles

Hydrogenation of $$L$$1$$_{2}$$-type AlNi$$_{3}$$ alloy at high pressure and temperature

Endo, Naruki*; Saito, Hiroyuki; Machida, Akihiko; Katayama, Yoshinori

Journal of Alloys and Compounds, 645(Suppl.1), p.S61 - S63, 2015/10

 Times Cited Count:0 Percentile:100(Chemistry, Physical)

Journal Articles

High-Pressure Neutron Diffractometer PLANET

Hattori, Takanori

Hamon, 25(3), p.231 - 237, 2015/08

PLANET is a time-of-flight (TOF) neutron beamline dedicated to high-pressure experiments. By using several high-pressure devices, neutron diffraction patterns are obtainable at wide PT condition, ranging from 0-20 GPa and 77 K-2000 K. To obtain clean pattern, the beamline is equipped with the incident slits and receiving collimators to eliminate parasitic scattering from the high-pressure cell. The high performance of the diffractometer with the resolution ($$Delta$$d/d = 0.6%) and the accessible d-spacing range (0.2-8.4 ${AA}$) together with low-parasitic scattering characteristics enables precise structure determination of crystals and liquids even under high-pressure and high-temperature conditions.

152 (Records 1-20 displayed on this page)