基礎科学の挑戦

【論文】
 地球科学：水酸化物は圧力下でも安定を保つ（nature）
 The pyrite-type high-pressure form of FeOOH（nature・j

【参考HP】
 プレスリリース資料(愛媛大学)
 超高圧下で安定な水酸化鉄の新しい高圧相を発見(地球深部ダイナミクス研究センター)
 「地球深部新知見、地下１９００キロに水酸化鉄」（愛媛新聞）
 水は地球の深部まで運ばれている可能性 愛媛大学などが新構造の含水鉱物を発見(サイエンスポータル)
 地球内部の大規模な水循環の解明へ − 理論と実験に基づき新しい結晶構造の水酸化鉄を発見

・Takahiro Ishikawa(ESICMM, Osaka University), Takashi Miyake(CD-FMat), and Katsuya Shimizu(Osaka University)(2019) "Materials informatics based on evolutionary algorithms: Application to search for superconducting hydrogen compounds", Phys. Rev. B 100, 174506. (doi:10.1103/PhysRevB.100.174506)

・Hiroshi Fukui(University of Hyogo), Le The Anh(RIKEN), Masahiro Wada(University of Hyogo), Nozomu Hiraoka(National Synchrotron Radiation Research Center), Toshiaki Iitaka(RIKEN), Naohisa Hirao(Japan Synchrotron Radiation Research Institute), Yuichi Akahama(University of Hyogo), and Tetsuo Irifune(Ehime University) (2019) "Electronic structure of dense solid oxygen from insulator to metal investigated with X-ray Raman scattering", National Academy of Sciences, 116(43), 21385-21391. (doi:10.1073/pnas.1905771116)PDFはこちら

・Zhi Li(Nanjing University of Science and Technology), Toshiaki Iitaka(RIKEN), Haibo Zeng(Nanjing University of Science and Technology), and Haibin Su(The Hong Kong University of Science and Technology) (2019) "Optical response of the chiral topological semimetal RhSi", Phys. Rev. B, 100, 155201. (doi:10.1103/PhysRevB.100.155201)

・Nguyen Van Hong(Hanoi University), Nguyen Thi ThanhHa(Hanoi University), Pham Khac Hung(Hanoi University), and Toshiaki Iitaka(RIKEN) (2019) "Pressure-induced structural change of CaO-Al2O3-SiO2 melt: Insight from molecular dynamics simulation",Materials Chemistry and Physics, 236, 121839. (doi:10.1016/j.matchemphys.2019.121839)(doi:https://authors.elsevier.com/c/1ZQ7Zvn2LrRzy)

・Le The Anh(RIKEN, Vietnam Academy of Science and Technology), Masahiro Wada(University of Hyogo), Hiroshi Fukui(University of Hyogo), Tsutomu Kawatsu(RIKEN), and Toshiaki Iitaka(RIKEN) (2019) "First-principles calculations of the epsilon phase of solid oxygen",Scientific Reports, 9, 8731. (doi:10.1038/s41598-019-45314-9)

・P K Hung(Ton Duc Thang University),N V Hong(Hanoi University of Science and Technology), G T T Trang(Hanoi University of Science and Technology), and Toshiaki Iitaka(RIKEN) (2019) "Topological analysis on structure and dynamics of SiO2 liquid with the help of Si-particle and O-particle statistics", Materials Research Express, 6(8). (doi:10.1088/2053-1591/ab1c73)

・Zhi Li(Xinjiang Technical Institute of Physics and Chemistry of CAS), Abudukadi Tudi(Xinjiang Technical Institute of Physics and Chemistry of CAS, University of Chinese Academy of Sciences), Peng Ren(Xinjiang Technical Institute of Physics and Chemistry of CAS, University of Chinese Academy of Sciences), Yun Yang(Xinjiang Technical Institute of Physics and Chemistry of CAS), Toshiaki Iitaka(RIKEN), Takami Tohyama(Tokyo University of Science), Zhihua Yang(Xinjiang Technical Institute of Physics and Chemistry of CAS), Shilie Pan(Xinjiang Technical Institute of Physics and Chemistry of CAS), and Haibin Su(The Hong Kong University of Science and Technology) (2019)"NaPN2: Deep-ultraviolet nonlinear optical material with unprecedented strong second-harmonic generation coefficient" ,Physical Review Materials ,3, 025201. (doi:10.1103/PhysRevMaterials.3.025201)

・Takashi Ikeda(QST) (2019)"First principles isothermal-isobaric centroid molecular dynamics simulation of high pressure ices", Chemical Physics Letters, 717(16), 141-146. (doi:10.1016/j.cplett.2019.01.008)

・Kazuki Asami(Kyoto University), Jumpei Ueda(Kyoto University), Kotaro Yasuda(Kyoto University), Kenta Hongo(JAIST), Ryo Maezono,(JAIST),Mikhail G.Brik(University of Tartu), and Setsuhisa Tanabe (Kyoto University), "Development of persistent phosphor of Eu2+ doped Ba2SiO4 by Er3+ codoping based on vacuum referred binding energy diagram",Optical Materials, 84, 436-441. (doi:10.1016/j.optmat.2018.07.021)

・A.P. van den Berg (Utrecht U), D.A. Yuen (U Minnesota), K. Umemoto (ELSI), M.H.G. Jacobs (Clausthal University of Technology), and R.M. Wentzcovitch (Columbia U),"Mass-dependent dynamics of terrestrial exoplanets using ab initio mineral properties", Icarus, 317, 412-426 (2019). (doi:10.1016/j.icarus.2018.08.016)

・Akitaka Nakanishi(Osaka University), Takahiro Ishikawa(Osaka University, ESICMM), and Katsuya Shimizu(Osaka University) (2018) "First-Principles Study on Superconductivity of P- and Cl-Doped H3S",J. Phys. Soc. Jpn. ,87, 124711. (doi:10.7566/JPSJ.87.124711)

・T.Qin (U Minnesota), R. M. Wentzcovitch (Columbia U), K. Umemoto (ELSI), M. Hirschmann(U Minnesota), and D. Kohlstedt (U. Minnesota) (2018) "Ab initio study of water speciation in forsterite: Importance of the entropic effect", Am. Mineral., 103, 692-699. (doi:10.2138/am-2018-6262)

・Masayuki Nishi(Ehime University,Tokyo Insititute of Technology) ,Jun Tsuchiya(Ehime University, Tokyo Insititute of Technology), Takeshi Arimoto(Ehime University) ,Sho Kakizawa(Ehime University) ,Takehiro Kunimoto(Ehime University), Yoshinori Tange(Japan Synchrotron Radiation Institute) ,Yuji Higo(Japan Synchrotron Radiation Institute), and Tetsuo Irifune(Ehime University, Tokyo Institute of Technology) (2018) "Thermal equation of state of MgSiO4H2 phase H determined by in situ X-ray diffraction and a multianvil apparatus" ,Physics and Chemistry of Minerals, 45, 995-1001. (doi:10.1007/s00269-018-0980-z)

・Takashi Nakagawa (HKU), Hikari Iwamori (ERI, Univ. Tokyo), Atsushi Nakao (ERI, Univ. Tokyo), and Ryunosuke Yanagi (Tokyo Tech) (2018) "On the evolution of water ocean in the plate-mantle system" ,Progress in Earth and Planetary Science, 5(51). (doi:10.1186/s40645-018-0209-2)

・Tsuyoshi Miyazaki(NIMS) (2018) "Large-Scale DFT Study of Ge/Si 3D Nanoislands and Core-Shell Nanowires" ,ECS Transactions, 86(7),269-271. (doi:10.1149/08607.0269ecst)

・Ryo Kuriki(Tokyo Institute of Technology, Japan Society for the Promotion of Science), Tom Ichibha(JAIST), Kenta Hongo(JAIST,NIMS, PRESTO, RIKEN), Daling Lu(Tokyo Institute of Technology), Ryo Maezono(JAIST, RIKEN), Hiroshi Kageyama(Kyoto University), Osamu Ishitani(Tokyo Institute of Technology), Kengo Oka(Chuo University), and Kazuhiko Maeda(Tokyo Institute of Technology) (2018)"A Stable, Narrow-Gap Oxyfluoride Photocatalyst for Visible-Light Hydrogen Evolution and Carbon Dioxide Reduction" ,J. Am. Chem. Soc., 140(21), 6648-6655. (doi:10.1021/jacs.8b02822)

・Tetsuo Kishi(Tokyo Institute of Technology), Tetsuto Kokan(Tokyo Institute of Technology), Yukihiro Yoshida(Tokyo Institute of Technology), Tatsuki Iwamoto(China University), Hirofumi Hidai(Chiba University), Fumiya Noritake(University of Yanamashi, RIKEN), Nobuhiro Matsushita(Tokyo Institute of Technology), and Tetsuji Yano(Tokyo Institute of Technology) (2018) "Compositional redistribution in CaO-Al2O3-SiO2 glass induced by the migration of a steel microsphere due to continuous-wave-laser irradiation" ,Optic Express, 26(10), 13020-13026. (doi:10.1364/OE.26.013020)

・J.S. Tse(Univ. Saskatchewan), N.J. English(University College Dublin), K. Yin(Univ. Saskatchewan), and T. Iitaka(Riken) (2018) "Thermal Conductivity of Solids from First-Principles Molecular Dynamics Calculations" ,J. Phys. Chem. C , 122(20), 10682-10690. (doi:10.1021/acs.jpcc.8b00880)

・Oshima T(Tokyo Institute of Technology, Japan Sciety for Promotion of Science), Ichibha T(JAIST), Qin KS(JAIST), Muraoka K(Tokyo Institute of Technology), Vequizo JJM(Toyota Technological Institute), Hibino K(Tokyo Institute of Technology), Kuriki R(Tokyo Institute of Technology, Japan Sciety for Promotion of Science), Yamashita S(NIMS), Hongo K(JAIST, NIMS, PRESTO, RIKEN), Uchiyama T(Kyoto University), Fujii K(Tokyo Institute of Technology), Lu D(Tokyo Institute of Technology), Maezono R(JAIST, RIKEN), Yamakata A(Toyoya Technological Institute), Kato H (Tohoku University), Kimoto K(NIMS), Yashima M(Tokyo Institute of Technology), Uchimoto Y(Kyoto University), Kakihana M(Tohoku University), Ishitani O(Tokyo Institute of Technology), Kageyama H(Kyoto University), and Maeda K(Tokyo Institute of Technology) (2018) "Undoped Layered Perovskite Oxynitride Li2LaTa2O6N for Photocatalytic CO2 Reduction with Visible Light" ,Angew.Chem.Int.Ed. ,57(27). (doi:10.1002/anie.201803931)

・XiangPo Du(Jilin University), Ziwei Wang(Changchun University of Technology), Hongbo Wang(Jilin University), Toshiaki Iitaka(RIKEN), Yuanming Pan(University of Saskatchewan), Hui Wang(Jilin University), and John S. Tse(Jilin University, University of Saskatchewan) (2018) "Structures and Stability of Iron Halides at the Earth's Mantle and Core Pressures: Implications for the Missing Halogen Paradox" ,ACS EARTH AND SPACE CHEMISTRY ,2(7), 711-719. (doi:10.1021/acsearthspacechem.8b00034)

・R. J. Hunt(Lancaster University), M. Szyniszewski(Lancaster University), G. I. Prayogo(JAIST), R. Maezono(JAIST, RIKEN), and N. D. Drummond(Lancaster University) (2018) "Quantum Monte Carlo calculations of energy gaps from first principles" ,Phys. Rev. B, 98, 075122. (doi:10.1103/PhysRevB.98.075122)

・D. Xu(Jilin Univ), B.T. Li(Jilin Univ), T. Iitaka(Riken), Q.L. Cui(Jilin Univ), H.B. Wang(Jilin Univ), and H. Wang(Jilin Univ) (2018) "Exotic high-pressure behavior of double nitride CuPN2" ,COMPUTATIONAL MATERIALS SCIENCE, 152, 217-222. (doi:10.1016/j.commatsci.2018.05.048)

・S. Khajoei Gharaei(Shahid Bahonar University of Kerman), M. Abbasnejad(Shahid Bahonar University of Kerman), and Ryo Maezono(JAIST, RIKEN) (2018) "Bandgap reduction of photocatalytic TiO2 nanotube by Cu doping", Scientific Report, 8, 14192. (doi:10.1038/s41598-018-32130-w)

・Mai Thi Lan(HUST), Toshiaki IITAKA(Riken), and Nguyen Van Hong(HUST), (2018) "Simulation of structural characteristics of Mullite melt at high pressure" ,INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 32(24), 1850271. (doi:10.1142/S0217979218502715)

・Pham Khac Hung(Ton Duc Thang University), Le The Vinh(Ton Duc Thang University), Nguyen Thi Thu Ha(Hanoi University of Science and Technology), Nguyen Van Hong(Hanoi University of Science and Technology), and Fumiya Noritake(University of Yamanashi, RIKEN) (2018) "Diffusion and microstructure in sodium silicate liquids" ,European Physical Journal B, 91(306). (doi:10.1140/epjb/e2018-90383-2)

・Haruki Wakayama(Tokyo Institute of Technology), Keishu Utimura(JAIST), Tom Ichibha(JAIST), Ryo Kuriki(Tokyo Insititute of Technology, Japan Society for the Promotion of Science), Kenta Hongo(JAIST, NIMS, PRESTO, RIKEN), Ryo Maezono, Kengo Oka, and Kazuhiko Maeda (2018) "Light Absorption Properties and Electronic Band Structures of Lead Titanium Oxyfluoride Photocatalysts Pb2Ti4O9F2 and Pb2Ti2O5.4F1.2" ,J. Phys. Chem. C , 122(46), 26506-26511. (doi:10.1021/acs.jpcc.8b08953)

・Yuki Matsumoto(Kyoto University), Takafumi Yamamoto(Kyoto University), Kousuke Nakano(JAIST), Hiroshi Takatsu(Kyoto University), Taito Murakami(Kyoto University), Kenta Hongo(JAIST, NIMS, PRESTO, RIKEN), Ryo Maezono(JAIST, RIKEN), Hiraku Ogino(AIST), Song Donjgoon(AIST), Craig M Brown(NIST), Cedric Tassel(Kyoto University), and Hiroshi Kageyama(Kyoto University) (2018) "High pressure synthesis of A2NiO2Ag2Se2 (A = Sr, Ba) with a high spin Ni2+ in square planar coordination" ,Angew.Chem.Int.Ed., 58(3), 756-759. (doi:10.1002/anie.201810161)

・S.Y. Ning(HFUT) T Iitaka(RIKEN) X.Y. Yang(HFUT), Y. Wang(HFUT), J.J. Zhao(HFUT), Z Li(HFUT), and J.X. Zhang(HFUT) (2018) "Enhanced thermionic emission performance of LaB6 by Ce doping" ,Journal of Alloys and Compounds, 760(3), 1-5. (doi:10.1016/j.jallcom.2018.05.154)

・Mai Thi Lan(Hanoi University of Science and Technology), Toshiaki Iitaka(RIKEN), and Nguyen Van Hong(Hanoi University of Science and Technology), "Simulation of structural characteristics of Mullite melt at high pressure" ,Physical Review Materials , 32(24), 1850271(2018). (doi:10.1142/S0217979218502715)

・立岩尚之(原子力機構), 石河孝洋(阪大基極セ) (2017) "特集にあたって", 高圧力の科学と技術, 27(3), 173.

・飯高 敏晃(理研) (2017) "地球惑星深部物質の構造と物性", 高圧力の科学と技術, 27(3), 174-182. (doi:10.4131/jshpreview.27.174)

・土屋 旬(愛媛大) (2017) "地球惑星内部における含水物質の理論的研究", 高圧力の科学と技術, 27(3), 183-188. (doi:10.4131/jshpreview.27.183)

・宮崎 剛(物材機構) (2017) "地球深部物質の構造と物性の解明に向けた超大規模第一原理分子動力学法の開発", 高圧力の科学と技術, 27(3), 189-195. (doi:10.4131/jshpreview.27.189)

・則竹史哉(山梨大) (2017) "高圧力下における珪酸塩融体の大規模・非経験的分子動力学シミュレーションの必要性", 高圧力の科学と技術, 27(3), 196-202. (doi:10.4131/jshpreview.27.198)

・梅本幸一郎(東工大ELSI) (2017) "地球型系外惑星内部における構造相転移の第一原理計算による研究", 高圧力の科学と技術, 27(3), 203-210. (doi:10.4131/jshpreview.27.205)

・石河孝洋(阪大基極セ) (2017) "進化論的手法による超伝導水素化合物の探索", 高圧力の科学と技術, 27(3), 211-219. (doi:10.4131/jshpreview.27.213)

・Masayuki Nishi(Ehime University), Yasuhiro Kuwayama(Ehime University), Jun Tsuchiya & Taku Tsuchiya(Ehime University) (2017) "The pyrite-type high-pressure form of FeOOH", Nature, 547, 205-208. (doi:10.1038)

・FumiyaNoritake(University of Yamanashi, RIKEN) (2017) "Structural transformations in sodium silicate liquids under pressure: New static and dynamic structure analyses", Journal of Non-Crystalline Solids, 473, 102-107. (doi:10.1016/j.jnoncrysol.2017.08.004)

・Teruo Hirakawa(Osaka University), Teppei Suzuki(NIMS, RIKEN), David R Bowler(NIMS, University College London), and Tsuyoshi Miyazaki(NIMS)azaki(NIMS), "Canonical-ensemble extended Lagrangian Born-Oppenheimer molecular dynamics for the linear scaling density functional theory" (2017) Journal of Physics: Condensed Matter 29, 405901. (doi:10.1088/1361-648X/aa810d)

・Takashi Ikeda (QST) (2018) "First principles centroid molecular dynamics simulation of high pressure ices ", The Journal of Chemical Physics 148, 102332. (doi: 10.1063/1.5003055 )

・Liang Yuan(Tohoku University), Eiji Ohtani(Tohoku University), Daijo Ikuta(Tohoku University), Seiji Kamada(Tohoku University), Jun Tsuchiya(Ehime University), Hirao Naohisa(Japan Synchrotron Radiation Research Institute),Yasuo Ohishi(Japan Synchrotron Radiation Research Institute), and Akio Suzuki(Tohoku University) (2018) "Chemical Reactions Between Fe and H2O up to Megabar Pressures and Implications for Water Storage in the Earth's Mantle and Core", Geophysical Research Letters 45(3). (doi: 10.1002/2017GL075720 )

・Tran Thuy Duong (Hanoi University of Science and Technology, Vietnam), Toshiaki Iitaka (Computational Astrophysics Laboratory, RIKEN, Japan), Pham Khac Hung (Hanoi University of Science and Technology, Vietnam), and Nguyen Van Hong (Hanoi University of Science and Technology, Vietnam) (2017) "The first peak splitting of the Ge-Ge pair RDF in the correlation to network structure of GeO2 under compression", Journal of Non-Crystalline Solids, 459, 103-110. (doi:10.1016/j.jnoncrysol.2017.01.003)

・Tom Ichibha, Zhufeng Hou, Kenta Hongo, and Ryo Maezono(JAIST) (2017) "New Insight into the Ground State of FePc: A Diffusion Monte Carlo Study", Chemical Physics 7, 2011. (doi:10.1038/s41598-017-01668-6)

・Jun Tsuchiya and Taku Tsuchiya(Ehime Univ) (2017) "First principles calculation of the elasticity of ice VIII and X", The Journal of Chemical Physics, 146 014501. (doi:10.1063/1.4973339 )