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-iron at high pressures determined using 
neutron diffractionAoki, Katsutoshi*; Takano, Masahiro*; Fukuyama, Ko*; Kagi, Hiroyuki*; Machida, Akihiko*; Saito, Hiroyuki*; Hattori, Takanori; Sano, Asami; Funakoshi, Kenichi*
Physical Review B, 113(18), p.184440_1 - 184440_6, 2026/05
Times Cited Count：1 Percentile：78.36(Materials Science, Multidisciplinary)The temperature dependence of the magnetic moment of bcc -iron was investigated over the range 300-950 K at pressures of approximately 2 and 6 GPa by neutron powder diffraction. The 
Fe isotope, whose neutron scattering length is approximately half that of naturally abundant Fe, was employed to enhance the relative contribution of magnetic scattering. Curie temperatures (
) were determined to be 946(30) K, 838(50) K and 740(40) K at 2.1, 6.0 and 6.7 GPa, respectively, defining a magnetic phase boundary described by (K) = 1043 - 49(7)
+ 1.3(1.2)
. Upon heating at 6.7 GPa, the 
structural transition was observed to follow the magnetic transition. This transition sequence indicates that the magnetic phase boundary lies on the low-temperature side of the phase boundary. Accordingly, the transition corresponds to a structural transformation from paramagnetic bcc to paramagnetic fcc iron.
Takahashi, Naoki*; Sakamaki, Tatsuya*; Hattori, Takanori; Funakoshi, Kenichi*; Arima-Osonoi, Hiroshi*; Sano, Asami; Abe, Jun*; Suzuki, Akio*
Scientific Reports (Internet), 16, p.14162_1 - 14162_13, 2026/05
Times Cited Count：1 Percentile：0.00(Multidisciplinary Sciences)We performed high-pressure and high-temperature neutron diffraction and imaging experiments in situ to determine the hydrogen content in liquid iron. We observed that liquid iron contains 0.17(3) wt.% H at 3.4 GPa and 1400 K, indicating that liquid iron is hydrogenated in the magma ocean during core formation. For the hydrogen content in the liquid iron at the base of the magma ocean, we estimated that the outer and inner cores contain 0.60-0.72 and 0.30-0.44 wt.% H, corresponding to 70-85 and 1.9-2.7 times the mass of hydrogen in the ocean, respectively. This suggests that hydrogen can contribute more than half of the density deficit in the outer core. For the magma ocean equilibrating with the hydrogen-rich primary atmosphere, the study findings show that liquid iron plays a crucial role in transporting a large amount of hydrogen into the core.
Saito, Hiroyukki*; Machida, Akihiko*; Hattori, Takanori; Sano, Asami; Funakoshi, Kenichi*; Sato, Toyoto*; Orimo, Shinichi*; Aoki, Katsutoshi*
Physica B; Condensed Matter, 714, p.417234_1 - 417234_3, 2025/10
Times Cited Count：0 Percentile：0.00(Physics, Condensed Matter)Corrigendum to "Neutron diffraction study on the deuterium composition of nickel deuteride at high temperatures and high pressures" [Phys. B Condens. Matter. 587 (2020) 412153] was reported.
Ohashi, Tomonori*; Sakamaki, Tatsuya*; Funakoshi, Kenichi*; Steinle-Neumann, G.*; Hattori, Takanori; Yuan, L.*; Suzuki, Akio*
Journal of Mineralogical and Petrological Sciences (Internet), 120(1), p.240926a_1 - 240926a_13, 2025/06
Times Cited Count：1 Percentile：31.80(Mineralogy)We explore the structures of dry and hydrated (H
O and DO) Na
Si
O
melt at 0-6 GPa and 1000-1300 K and glasses recovered from high pressure and temperatures by in-situ neutron and X-ray diffraction. The structures of the melts at 0-10 GPa and 3000 K are also investigated by ab-initio molecular dynamics simulation. In-situ neutron experiments revealed that the D-O distance increases with compression due to the formation of -O-D-O- bridging species, which is reproduced by the molecular dynamics simulations. The pressure-induced -O-D-O- formation reflects a more rigid incorporation of hydrogen, which acts as a mechanism for the experimentally observed higher solubility of water in silicate melts. Together with shrinking modifier domains, this process dominates the compression behavior of hydrous NaSiO melt, whereas the compression of dry NaSiO at 0-10 GPa and 3000 K is governed largely by bending of the Si-O-Si angle. The molecular dynamics simulations on hydrous NaSiO melts further suggest that the sodium ions are scavenged from its network-modifying role via 2(![$$^{[4]}$$](/search/images/ERPHWWZULV4SI.gif)
Si-O
+ Na
) 
Si-(O-![$$^{[5]}$$](/search/images/ERPHWWZVLV4SI.gif)
Si-O)
+ 2Na and Si-O + Na + Si-OH Si-(O-H-O-Si) + Na with increasing pressure.
Machida, Akihiko*; Saito, Hiroyuki*; Aoki, Katsutoshi*; Komatsu, Kazuki*; Hattori, Takanori; Sano, Asami; Funakoshi, Kenichi*; Machida, Shinichi*; Sato, Toyoto*; Orimo, Shinichi*
Physical Review B, 111(22), p.224413_1 - 224413_6, 2025/06
Times Cited Count：1 Percentile：24.47(Materials Science, Multidisciplinary)The crystal and magnetic structures of antiferromagnetic Mn deuterides formed by hydrogenating Mn metal at high temperature and high pressure, fcc 
-MnDx and hcp 
-MnDx, were investigated by in-situ neutron powder diffraction. Deuterium atoms partially occupied the octahedral interstitial positions of the fcc and hcp metal lattices. The site occupancies increased rapidly with decreasing temperature from 
700 to 450 K and remained down to 300 K. N
el temperature of 543(10) K was determined for -MnD
. For -MnD
, saturation magnetic moment and Nel temperature were determined to be 0.82(1) 
and 347(3) K, respectively. The Nel temperatures determined for -MnD and -MnD are consistent with those predicted by the respective Slater-Pauling curves proposed in previous studies. The updated Nel temperatures provide insights into the development of more accurate Slater-Pauling curves based on electronic band structure calculations.
Machida, Shinichi*; Hattori, Takanori; Nakano, Satoshi*; Sano, Asami; Funakoshi, Kenichi*; Abe, Jun*
Koatsuryoku No Kagaku To Gijutsu, 34(3), p.134 - 142, 2024/09
A diamond anvil cell (DAC) for high-pressure neutron diffraction experiments has been developed at the PLANET beamline, Materials and Life Science Experimental Facility, in J-PARC. The conically supported diamond anvils were used for high-pressure generation. We succeeded in obtaining the neutron data for DO ice up to 69.4 GPa. In addition, the gasket materials suitable for the neutron diffraction measurements were investigated. 11 kinds of alloys were tested and SUS304, Inconel718 and M2052 (73Mn-20Cu-5Ni-2Fe, at%) alloys showed excellent performance. Especially, M2052 null-matrix alloy has proven to be useful for neutron diffraction experiments where the beam inevitably hits the gasket. We then obtained refinable neutron diffraction profiles in Rietveld analysis from DO ice at least up to 43.3 GPa.
Mori, Yuichiro*; Kagi, Hiroyuki*; Aoki, Katsutoshi*; Takano, Masahiro*; Kakizawa, Sho*; Sano, Asami; Funakoshi, Kenichi*
Earth and Planetary Science Letters, 634, p.118673_1 - 118673_8, 2024/05
Times Cited Count：3 Percentile：36.19(Geochemistry & Geophysics)To investigate silicon effects on the hydrogen-induced volume expansion of iron, neutron diffraction and X-ray diffraction experiments were conducted to examine hcp-Fe
Si
under high pressures and high temperatures. Neutron diffraction experiments were performed on the deuterated hcp-FeSi at 13.5 GPa and 900 K, and at 12.1 GPa and 300 K. By combining the P-V-T equation of state of hcp-FeSi, present results indicate that the hydrogen-induced volume expansion of hcp-FeSi is 10% greater than that of pure hcp iron. Using the obtained values, we estimated the hydrogen content that would reproduce the density deficit in the inner core, which was 50% less than that without the effect of silicon. Possible hydrogen content, 
, in the inner core and the outer core was calculated to be 0.07 and 0.12-0.15, respectively, when reproducing the density deficit of the inner core with hcp-FeSiHx.
Li, X.*; Zhu, R.*; Xin, J.*; Luo, M.*; Shang, S.-L.*; Liu, Z.-K.*; Yin, C.*; Funakoshi, Kenichi*; Dippenaar, R. J.*; Higo, Yuji*; et al.
CALPHAD; Computer Coupling of Phase Diagrams and Thermochemistry, 84, p.102641_1 - 102641_6, 2024/03
Times Cited Count：0 Percentile：0.00(Thermodynamics)Kofu, Maiko; Kawamura, Seiko; Murai, Naoki; Ishii, Rieko*; Hirai, Daigoro*; Arima, Hiroshi*; Funakoshi, Kenichi*
Physical Review Research (Internet), 6(1), p.013006_1 - 013006_9, 2024/01
Ohashi, Tomonori*; Sakamaki, Tatsuya*; Funakoshi, Kenichi*; Hattori, Takanori; Hisano, Naoki*; Abe, Jun*; Suzuki, Akio*
American Mineralogist, 107(3), p.325 - 335, 2022/03
Times Cited Count：4 Percentile：25.69(Geochemistry & Geophysics)The basaltic glass structure were investigated to 18 GPa using in situ X-ray and neutron diffraction. The O-O coordination number (CN
) starts to rise with maintaining the mean O-O distance (r) above 2-4 GPa, and then CN stops increasing and r begins to shrink along with the increase in the Al-O coordination number (CN
) above 9 GPa. This is interpreted by the change in the contraction mechanism from tetrahedral network bending to oxygen packing ratio increase via the CN increase. The oxygen packing fraction exceeds the value for dense random packing, suggesting that the oxygen-packing hypothesis cannot account for the pressure-induced structural transformations of silica and silicate glasses. The CN increase at 2-4 GPa reflects the elastic softening of silicate glass, which may causes anomalous elastic moduli of basaltic glass at 2 GPa.
Iizuka, Riko*; Goto, Hirotada*; Shito, Chikara*; Fukuyama, Ko*; Mori, Yuichiro*; Hattori, Takanori; Sano, Asami; Funakoshi, Kenichi*; Kagi, Hiroyuki*
Scientific Reports (Internet), 11, p.12632_1 - 12632_10, 2021/06
Times Cited Count：9 Percentile：39.82(Multidisciplinary Sciences)The Earth's core consist of Fe-Ni alloy with some light elements (H, C, O, Si, S etc.). Hydrogen (H) is the most abundant element in the universe and one of the promising candidates. In this study, we have investigated the effects of sulfur(S) on hydrogenation of iron-hydrous silicate system containing saturated water in the ideal composition of the primitive Earth. We observed a series of phase transitions of Fe, dehydration of the hydrous mineral, and formation of olivine and enstatite with increasing temperature. The FeS formed as the coexisting phase of Fe under high-pressure and temperature condition, but its unit cell volume did not increase, suggesting that FeS is hardly hydrogenated. Recovered samples exhibited that H and S can be incorporated into solid Fe, which lowers the melting temperature as Fe(H
)-FeS system. No detection of other light elements (C, O, Si) in solid Fe suggests that they dissolve into molten iron hydride and/or FeS in the later process of Earth's core-mantle differentiation.
Sano, Asami; Kakizawa, Sho*; Shito, Chikara*; Hattori, Takanori; Machida, Shinichi*; Abe, Jun*; Funakoshi, Kenichi*; Kagi, Hiroyuki*
High Pressure Research; An International Journal, 41(1), p.65 - 74, 2021/03
Times Cited Count：6 Percentile：38.09(Physics, Multidisciplinary)We applied Kawai-type multi-anvil assemblies (MA6-8) for time-of-flight neutron-diffraction experiments to achieve high pressures and high temperatures simultaneously. To achieve sufficient signal intensities, the angular access to the sample was enlarged using slits and tapers on the first-stage anvils. Using SiC-binder sintered diamond for the second-stage anvils that transmits neutrons, sufficient signal intensities were achieved at a high-pressure of 23.1 GPa. A high-temperature experiment was also conducted at 16.2 GPa and 973 K, validating the use of tungsten carbide for the second-stage anvils. The present study reveals the capability of the MA6-8 cells in neutron-diffraction experiments to attain pressures and temperatures beyond the limits of the conventional MA6-6 cells used in the high-pressure neutron diffractometer PLANET at the MLF, J-PARC.
Si at 14.7 GPa and 800 KMori, Yuichiro*; Kagi, Hiroyuki*; Kakizawa, Sho*; Komatsu, Kazuki*; Shito, Chikara*; Iizuka, Riko*; Aoki, Katsutoshi*; Hattori, Takanori; Sano, Asami; Funakoshi, Kenichi*; et al.
Journal of Mineralogical and Petrological Sciences, 116(6), p.309 - 313, 2021/00
Times Cited Count：4 Percentile：16.46(Mineralogy)The Earth's core is believed to contain some light elements because it is 10% less dense than pure Fe under the corresponding pressure and temperature conditions. Hydrogen, a promising candidate among light elements, has phase relations and physical properties that have been investigated mainly for the Fe-H system. This study specifically examined an Fe-Si-H system using in-situ neutron diffraction experiments to investigate the site occupancy of deuterium of hcp-FezSi hydride at 14.7 GPa and 800 K. Results of Rietveld refinement indicate hcp-FeSi hydride as having deuterium (D) occupancy of 0.24(2) exclusively at the interstitial octahedral site in the hcp lattice. The effect on the site occupancy of D by addition of 2.6 wt% Si into Fe (FeSi) was negligible compared to results obtained from an earlier study of an Fe-D system (Machida et al., 2019).
Hattori, Takanori; Sano, Asami; Machida, Shinichi*; Ouchi, Keiichi*; Kira, Hiroshi*; Abe, Jun*; Funakoshi, Kenichi*
High Pressure Research; An International Journal, 40(3), p.325 - 338, 2020/09
Times Cited Count：4 Percentile：28.16(Physics, Multidisciplinary)To understand the practical effects of pressure-transmitting media (PTM) on neutron diffraction using Paris-Edinburgh presses, diffraction patterns of MgO were collected to approximately 20 GPa using PTMs of Pb, AgCl, 4:1 methano-ethanol (ME) mixture with and without heating, N, and Ar. Hydrostaticity in the sample chamber estimated from the MgO 220 peak width improves in the order of Pb, AgCl, Ar, ME mixture, N, and the heated ME mixture. Unlike previous results using a diamond anvil cell, the unheated ME mixture is superior to Ar even after freezing, probably due to the cup on the anvil face. Considering these results and the sizable coherent scattering of Ne, which would show good hydrostaticity, we conclude that the ME mixture (preferably the heated one) is the best PTM in neutron experiments up to 20 GPa, while Ar can be substituted when a sample is reactive to alcohols.
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
Times Cited Count：7 Percentile：28.90(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) 
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.
Saito, Hiroyuki*; Machida, Akihiko*; Iizuka, Riko*; Hattori, Takanori; Sano, Asami; Funakoshi, Kenichi*; Sato, Toyoto*; Orimo, Shinichi*; Aoki, Katsutoshi*
Scientific Reports (Internet), 10, p.9934_1 - 9934_8, 2020/06
Times Cited Count：11 Percentile：31.58(Multidisciplinary Sciences)Neutron powder diffraction profiles were collected for iron deuteride (FeDx) while the temperature decreased from 1023 to 300 K for a pressure range of 4-6 GPa. The 
' deuteride with a double hexagonal close-packed (dhcp) structure, which coexisted with other stable or metastable deutrides at each temperature and pressure condition, formed solid solutions with a composition of FeD
at 673 K and 6.1 GPa and FeD
at 603 K and 4.8 GPa. Upon stepwise cooling to 300 K, the D-content x increased to a stoichiometric value of 1.0 to form monodeuteride FeD
. In the dhcp FeD at 300 K and 4.2 GPa, dissolved D atoms fully occupied the octahedral interstitial sites, slightly displaced from the octahedral centers in the dhcp metal lattice, and the dhcp sequence of close-packed Fe planes contained hcp-stacking faults at 12%. Magnetic moments with 2.11 
0.06 B/Fe-atom aligned ferromagnetically in parallel on the Fe planes.
glass up to 10 GPaUrakawa, Satoru*; Inoue, Toru*; Hattori, Takanori; Sano, Asami; Kohara, Shinji*; Wakabayashi, Daisuke*; Sato, Tomoko*; Funamori, Nobumasa*; Funakoshi, Kenichi*
Minerals (Internet), 10(1), p.84_1 - 84_13, 2020/01
Times Cited Count：12 Percentile：50.23(Geochemistry & Geophysics)The structure of hydrous amorphous SiO is fundamental to investigate the effects of water on the physicochemical properties of oxide glasses and magma. The hydrous SiO glass with 13 wt.% DO was synthesized under high-pressure and high-temperature conditions and its structure was investigated by small angle X-ray scattering, X-ray diffraction, and neutron diffraction experiments at pressures of up to 10 GPa and room temperature. This hydrous glass is separated into a SiO rich major phase and a DO rich minor phase. Medium-range order of the hydrous glass shrinks compared to the anhydrous SiO glass due to disruption of SiO
linkage by formation of Si-OD deuterioxyl, while the pressure response is similar. Most of DO molecules are in the small domains and hardly penetrate into SiO major phase.
Machida, Akihiko*; Saito, Hiroyuki*; Hattori, Takanori; Sano, Asami; Funakoshi, Kenichi*; Sato, Toyoto*; Orimo, Shinichi*; Aoki, Katsutoshi*
Scientific Reports (Internet), 9, p.12290_1 - 12290_9, 2019/08
Times Cited Count：41 Percentile：84.92(Multidisciplinary Sciences)Hexagonal close-packed iron hydride, hcp FeHx, is absent from the conventional phase diagram of the Fe-H system, although hcp metallic Fe exists stably over extensive temperature (
) and pressure () conditions, including those corresponding to the Earth's inner core. 
X-ray and neutron diffraction measurements at temperatures ranging from 298 to 1073 K and H pressures ranging from 4 to 7 GPa revealed that the hcp hydride was formed for FeH compositions when 
. Hydrogen atoms occupied the octahedral interstitial sites of the host metal lattice both partially and randomly. The hcp hydride exhibited a H-induced volume expansion of 2.48(5) 
/H-atom, which was larger than that of the face-centered cubic (fcc) hydride. The hcp hydride showed an increase in with , whereas the fcc hydride showed a corresponding decrease. The present study provides guidance for further investigations of the Fe-H system over an extensive -- region.
Hattori, Takanori; Sano, Asami; Machida, Shinichi*; Abe, Jun*; Funakoshi, Kenichi*; Arima, Hiroshi*; Okazaki, Nobuo*
High Pressure Research; An International Journal, 39(3), p.417 - 425, 2019/06
Times Cited Count：36 Percentile：82.50(Physics, Multidisciplinary)We have developed a technique for neutron diffraction experiments at pressures up to 40 GPa using a Paris-Edinburgh press at the PLANET beamline in J-PARC. To increase the maximum accessible pressure, the diameter of the dimple for sample chamber at the top of the sintered diamond anvils is sequentially reduced from 4.0 mm to 1.0 mm. As a result, the maximum pressure increased and finally reached 40 GPa. By combining this technique with the beam optics which defines the gauge volume, diffraction patterns sufficient for full-structure refinements are obtainable at such pressures.
Hattori, Takanori; Sano, Asami; Machida, Shinichi*; Abe, Jun*; Funakoshi, Kenichi*; Okazaki, Nobuo*
Nihon Kessho Gakkai-Shi, 59(6), p.301 - 308, 2017/12
PLANET is a neutron beamline dedicated to high-pressure experiments. Combining the intense neutron source of J-PARC and high-pressure devices designed for time-of-flight powder neutron diffraction enables precise structure analysis of crystal, liquid and amorphous solids over wide pressure and temperature region of 0-20 GPa and 77-2000K. This beamline is effective for various studies in geophysics, planetary science, physics and chemistry. This paper overviews the beamline and introduces recent results obtained at PLANET.
