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Ab initio calculations of liquid iron-molten silicate partition of sulfur under high pressure and high temperature

Research Project

Project/Area Number 21K03703
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Review Section Basic Section 17040:Solid earth sciences-related
Research InstitutionEhime University

Principal Investigator

TSUCHIYA Taku  愛媛大学, 地球深部ダイナミクス研究センター, 教授 (70403863)

Project Period (FY) 2021-04-01 – 2024-03-31
Project Status Completed (Fiscal Year 2023)
Budget Amount *help
¥4,030,000 (Direct Cost: ¥3,100,000、Indirect Cost: ¥930,000)
Fiscal Year 2023: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2022: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2021: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
Keywords核-マントル相互作用 / 硫黄の親鉄性 / 地球外核の化学組成 / 地球の揮発性元素進化 / 第一原理自由エネルギー計算 / 熱力学積分法 / 核-マントル間の硫黄分配 / 第一原理計算法
Outline of Research at the Start

硫黄は、核に含まれる軽元素の有力な候補の一つであるとともに、親鉄性と揮発性を同時に有する特色ある元素である。地球形成時における核-マントル間での硫黄の分配挙動を明らかにすることで、核の化学組成や原始地球における揮発性物質の集積プロセスについて重要な知見を得ることができる。しかしながら、実験研究により報告された分配特性は、手法によって大きな不一致がみられる。そこで本研究では、液体の自由エネルギーを高精度で決定できる独自の数値計算手法を用いて、マグマオーシャン深部条件下での溶融ケイ酸塩-液体鉄間における硫黄の分配挙動について理論予測を行い、硫黄が核の主要軽元素である可能性などについて考察する。

Outline of Final Research Achievements

The Earth's core is composed primarily of iron-nickel alloy liquids, with the addition of some light elements. However, the details of these elements are still unknown, and they have long been one of the major research targets in deep Earth science. In this study, we focused on sulfur as a light element and analyzed whether sulfur could exist in the outer core using ab initio calculation methods. We then obtained several new findings and insights. First, the discrepancies observed in previous experimental studies can be explained mainly by the pressure dependence of the partition coefficient and the oxygen concentration in iron. Furthermore, our results indicate that sulfur remains sufficiently siderophile at high temperatures and high pressures to be a major light element in the outer core. Finally, our findings suggest that if Mars-sized planetesimals with the cores containing a small amount of oxygen impacted and grew, the current Earth's mantle sulfur content can be reproduced.

Academic Significance and Societal Importance of the Research Achievements

地球外核は主に鉄ニッケル合金液体からなるが、それ以外にも軽元素がある程度含まれていることが分かっている。しかしその詳細はいまだ不明であり、地球深部科学における長年の重要問題の一つとなっていた。本研究では、実験が困難な超高温超高圧下での硫黄の親鉄性について独自の理論計算の手法を用いて調べることにより、従来の実験に見られた不一致の原因や、異なる実験結果から提案された正反対の考察に対する理論面からの評価、現在の地球マントルに含まれる硫黄量を再現することができる地球集積モデルの提案、これらから最終的に導き出される地球外核組成など、世界的にも非常に注目度の高い新たな知見を数多く得ることに成功した。

Report

(4 results)
  • 2023 Annual Research Report   Final Research Report ( PDF )
  • 2022 Research-status Report
  • 2021 Research-status Report
  • Research Products

    (65 results)

All 2024 2023 2022 2021 Other

All Int'l Joint Research (2 results) Journal Article (7 results) (of which Int'l Joint Research: 3 results,  Peer Reviewed: 7 results,  Open Access: 3 results) Presentation (50 results) (of which Int'l Joint Research: 23 results,  Invited: 6 results) Book (3 results) Remarks (3 results)

  • [Int'l Joint Research] Princeton University(米国)

    • Related Report
      2023 Annual Research Report
  • [Int'l Joint Research] Utrecht University(オランダ)

    • Related Report
      2023 Annual Research Report
  • [Journal Article] Atomic-scale study of intercrystalline (Mg,Fe)O in planetary mantles: Mechanics and thermodynamics of grain boundaries under pressure2024

    • Author(s)
      S. Ritterbex, T. Tsuchiya, M. Drury, and O. Plumper
    • Journal Title

      Journal of Geophysical Research

      Volume: - Issue: 5

    • DOI

      10.1029/2023jb028375

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Ab initio lattice thermal conductivity of (Mg,Fe)O ferropericlase at the Earth’s lower mantle pressure and temperature2023

    • Author(s)
      Dekura Haruhiko、Tsuchiya Taku
    • Journal Title

      Journal of Physics: Condensed Matter

      Volume: 35 Issue: 30 Pages: 305402-305402

    • DOI

      10.1088/1361-648x/acce16

    • Related Report
      2023 Annual Research Report 2022 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Numerical examination on the dynamics of subducted crustal materials with different densities2023

    • Author(s)
      T. Tsuchiya, T. Nakagawa, and K. Kawai
    • Journal Title

      Core-Mantle Coevolution: A Multidisciplinary Approach

      Volume: - Pages: 103-114

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Numerical examination on the dynamics of subducted crustal materials with different densities2023

    • Author(s)
      Taku Tsuchiya, Takashi Nakagawa, and Kenji Kawai
    • Journal Title

      Core-Mantle Co-Evolution: An Interdisciplinary Approach

      Volume: -

    • Related Report
      2022 Research-status Report
    • Peer Reviewed
  • [Journal Article] Ab Initio Molecular-Dynamics Study of Structural and Bonding Properties of Liquid Fe-Light-Element-O Systems Under High Pressure2022

    • Author(s)
      Ohmura Satoshi、Shimojo Fuyuki、Tsuchiya Taku
    • Journal Title

      Frontiers in Earth Science

      Volume: 10

    • DOI

      10.3389/feart.2022.873088

    • Related Report
      2022 Research-status Report 2021 Research-status Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] A new high-pressure structure of SiO2directly converted from α-quartz under nonhydrostatic compression2022

    • Author(s)
      Tsuchiya Taku、Nakagawa Saito
    • Journal Title

      Journal of Physics: Condensed Matter

      Volume: 34 Issue: 30 Pages: 304003-304003

    • DOI

      10.1088/1361-648x/ac6f3a

    • Related Report
      2022 Research-status Report
    • Peer Reviewed
  • [Journal Article] Reassessment of a bond correction method for in situ ultrasonic interferometry on elastic wave velocity measurement under high pressure and high temperature2022

    • Author(s)
      Noda Masamichi、Inoue Toru、Tsuchiya Taku、Higo Yuji
    • Journal Title

      High Pressure Research

      Volume: 42 Issue: 3 Pages: 278-293

    • DOI

      10.1080/08957959.2022.2112677

    • Related Report
      2022 Research-status Report
    • Peer Reviewed
  • [Presentation] Charge disproportionation reaction of iron in silicate melts predicted from first principles free energy calculations2024

    • Author(s)
      土屋卓久,北口一志
    • Organizer
      第6回惑星深部研究会
    • Related Report
      2023 Annual Research Report
  • [Presentation] DI51B-0010 Hf and W partitioning between liquid metal and silicate melt calculated by first principle thermodynamic integration of molecular dynamics and the evolution of 182W isotope of the earth2023

    • Author(s)
      K. Suzuki and T. Tsuchiya
    • Organizer
      AGU Fall Meeting 2023
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 中性子回折と第一原理計算を用いたFeS Vの水素化挙動の探索2023

    • Author(s)
      高野将大, 鍵裕之, 森悠一郎, 青木勝敏, 柿澤翔, 佐野亜沙美, 飯塚理子, 土屋卓久
    • Organizer
      第64回高圧討論会
    • Related Report
      2023 Annual Research Report
  • [Presentation] 第一原理計算に基づく鉄-ケイ酸塩間硫黄分配実験における不一致の解決2023

    • Author(s)
      伊藤慧, 土屋卓久
    • Organizer
      第64回高圧討論会
    • Related Report
      2023 Annual Research Report
  • [Presentation] Nitrogen-carbon-argon features of the bulk silicate Earth established by deep core-mantle differentiation2023

    • Author(s)
      S. Huang and T. Tsuchiya
    • Organizer
      第64回高圧討論会
    • Related Report
      2023 Annual Research Report
  • [Presentation] 第一原理鉱物物性額に基づくCMB熱流量モデリング2023

    • Author(s)
      出倉春彦, 土屋卓久
    • Organizer
      第64回高圧討論会
    • Related Report
      2023 Annual Research Report
  • [Presentation] 第一原理計算から予測される高圧条件におけるがん鉄ケイ酸塩メルト中の鉄の電荷不均化反応と組成の影響2023

    • Author(s)
      北口 一志, 土屋 卓久
    • Organizer
      第64回高圧討論会
    • Related Report
      2023 Annual Research Report
  • [Presentation] Missing nitrogen of the bulk silicate Earth established by deep core-mantle differentiation2023

    • Author(s)
      S. Huang and T. Tsuchiya
    • Organizer
      日本地球化学会 第70回年会
    • Related Report
      2023 Annual Research Report
  • [Presentation] 第一原理計算による溶融鉄と珪酸塩メルト間の Hfと W の分配と地球の182W同位体進化2023

    • Author(s)
      鈴木勝彦, 土屋卓久
    • Organizer
      日本地球化学会 第70回年会
    • Related Report
      2023 Annual Research Report
  • [Presentation] 中性子回折と分子動力学法を用いたFeSVの水素化挙動の探索2023

    • Author(s)
      高野 将大, 鍵 裕之, 森 悠一郎, 青木 勝敏, 柿澤 翔, 佐野 亜沙美, 飯塚 理子, 土屋 卓久
    • Organizer
      日本鉱物科学会2023年年会
    • Related Report
      2023 Annual Research Report
  • [Presentation] High-pressure metal/silicate partitioning of volatiles2023

    • Author(s)
      T. Tsuchiya
    • Organizer
      第五回惑星深部研究会
    • Related Report
      2023 Annual Research Report
  • [Presentation] Effects of light elements on the water partitioning between liquid metal and molten silicate under high pressure and temperature2023

    • Author(s)
      T. Tsuchiya
    • Organizer
      The Joint 28th AIRAPT and 60th EHPRG International Conference 2023
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Hf and W partitioning between liquid metal and silicate melt based on first principle calculation and the early earth's evolution of 182W isotope2023

    • Author(s)
      K. Suzuki and T. Tsuchiya
    • Organizer
      Gold- schmidt 2023
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research
  • [Presentation] First-principles calculations and neutron diffraction measurements on hydrogenation of FeS at high-pressure conditions2023

    • Author(s)
      高野 将大, 鍵 裕之, 森 悠一郎, 柿澤 翔, 佐野 亜沙美, 土屋 卓久
    • Organizer
      日本地球惑星科学連合2023年大会
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 第一原理熱力学積分法による氷超イオン相の自由エネルギー計算2023

    • Author(s)
      土屋 旬, 土屋 卓久
    • Organizer
      日本地球惑星科学連合2023年大会
    • Related Report
      2023 Annual Research Report
  • [Presentation] 第一原理計算から予測される 含鉄ケイ酸塩メルトにおける鉄の電荷不均化反応2023

    • Author(s)
      北口 一志, 土屋 卓久
    • Organizer
      日本地球惑星科学連合2023年大会
    • Related Report
      2023 Annual Research Report
  • [Presentation] Ab initio lattice thermal conductivity of pyrolytic lower mantle to infer the core-mantle boundary heat flow2023

    • Author(s)
      出倉 春彦, 土屋 卓久
    • Organizer
      日本地球惑星科学連合2023年大会
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Sulfur partitioning between light element-bearing liquid iron and molten silicate2023

    • Author(s)
      伊藤 慧, 土屋 卓久
    • Organizer
      日本地球惑星科学連合2023年大会
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 第一原理計算による溶融鉄-ケイ酸塩メルト間でのHf-W分配と182W同位体進化2023

    • Author(s)
      鈴木 勝彦, 土屋 卓久
    • Organizer
      日本地球惑星科学連合2023年大会
    • Related Report
      2023 Annual Research Report
  • [Presentation] Effects of light elements on the water partitioning between liquid metal and molten silicate under high pressure and temperature2023

    • Author(s)
      土屋 卓久, 伊藤 慧, 北口 一志, H. Shengxuan
    • Organizer
      日本地球惑星科学連合2023年大会
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research
  • [Presentation] The Earth’s nitrogen budget set by core-mantle differentiation2023

    • Author(s)
      S. Huang and T. Tsuchiya
    • Organizer
      日本地球惑星科学連合2023年大会
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Effects of light elements on the water partitioning between liquid metal and molten silicate2023

    • Author(s)
      Taku Tsuchiya
    • Organizer
      第4回惑星深部研究会
    • Related Report
      2022 Research-status Report
  • [Presentation] 液体鉄ー熔融ケイ酸塩間における元素分配の第一原理計算2022

    • Author(s)
      土屋卓久
    • Organizer
      第69回日本地球化学会年会
    • Related Report
      2022 Research-status Report
    • Invited
  • [Presentation] Ab initio evaluation of transport properties and element partitioning under deep Earth conditions.2022

    • Author(s)
      T. Tsuchiya
    • Organizer
      Gordon Research Conference 2022
    • Related Report
      2022 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] Core-mantle chemical interactions from ab initio calculations2022

    • Author(s)
      T. Tsuchiya
    • Organizer
      SEDI 2022
    • Related Report
      2022 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] Exploration of velocity structure in the lowermost outer core (F layer) beneath east-central to central Pacific Ocean2022

    • Author(s)
      Toshiki Ohtaki, Satoshi Kaneshima and Taku Tsuchiya
    • Organizer
      AGU2022, Chicago, USA & Online
    • Related Report
      2022 Research-status Report
    • Int'l Joint Research
  • [Presentation] 鉄―ケイ酸塩間元素分配の第一原理シミュレーションによって予測される硫黄を含む地球核2022

    • Author(s)
      伊藤 慧 , 土屋 卓久
    • Organizer
      第63回高圧討論会
    • Related Report
      2022 Research-status Report
  • [Presentation] 第一原理計算から予想される含鉄ケイ酸塩メルトにおける鉄の電荷不均化反応2022

    • Author(s)
      北口 一志 , 土屋 卓久
    • Organizer
      第63回高圧討論会
    • Related Report
      2022 Research-status Report
  • [Presentation] 第一原理計算による溶融鉄-溶融ケイ酸塩間のHfW分配と182W同位体の初期進化2022

    • Author(s)
      鈴木 勝彦, 土屋 卓久
    • Organizer
      第69回日本地球化学会年会
    • Related Report
      2022 Research-status Report
  • [Presentation] Ab initio investigation of the intercrystalline mechanical behavior of ferropericlase at extreme pressures of planetary mantlesng properties of liquid Fe-Light-Element-O systems under high pressure: ab initio molecular-dynamics simulations2022

    • Author(s)
      S. Ritterbex and T. Tsuchiya
    • Organizer
      EGU
    • Related Report
      2022 Research-status Report
    • Int'l Joint Research
  • [Presentation] Bonding properties of liquid Fe-Light-Element-O systems under high pressure: ab initio molecular-dynamics simulations2022

    • Author(s)
      S. Ohmura and T. Tsuchiya
    • Organizer
      日本地球惑星科学連合2022年大会
    • Related Report
      2022 Research-status Report
  • [Presentation] 第一原理熱力学積分法による氷超イオン相の自由エネルギー計算2022

    • Author(s)
      土屋 旬, 土屋 卓久
    • Organizer
      日本地球惑星科学連合2022年大会
    • Related Report
      2022 Research-status Report
  • [Presentation] Effects of the core mantle interaction on the sulfur partitioning in the deep Earth2022

    • Author(s)
      K. Ito and T. Tsuchiya
    • Organizer
      日本地球惑星科学連合2022年大会
    • Related Report
      2022 Research-status Report
  • [Presentation] Water partitioning between liquid metal and molten silicate under high pressure and temperature2022

    • Author(s)
      T. Tsuchiya and A. Ohba
    • Organizer
      日本地球惑星科学連合2022年大会
    • Related Report
      2022 Research-status Report
  • [Presentation] Ab initio computation on the element distribution between liquid metal and molten silicate2021

    • Author(s)
      T. Tsuchiya
    • Organizer
      ACHPR-10
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] H/D partitioning between forsterite, wadsleyite and ringwoodite : ab initio free energy calculation2021

    • Author(s)
      J. Tsuchiya and T. Tsuchiya
    • Organizer
      日本地球惑星科学連合2021年大会
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] 高圧環境下における液体鉄混合系の物性2021

    • Author(s)
      大村 訓史, 土屋 卓久
    • Organizer
      日本地球惑星科学連合2021年大会
    • Related Report
      2021 Research-status Report
    • Invited
  • [Presentation] First-principles calculations of the Hf-W partitioning between molten iron and silicate melt and its implications for 182W isotopes in Ethiopian basalts2021

    • Author(s)
      K. Suzuki, A. Takamasa, T. Tsuchiya, Y. Fukami, Y. Orihashi and R. Shinjo
    • Organizer
      AGU2021
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research
  • [Presentation] 高温高圧下における水の金属-ケイ酸塩間分配反応2021

    • Author(s)
      土屋 卓久, 大場 篤郎
    • Organizer
      第62回高圧討論会
    • Related Report
      2021 Research-status Report
  • [Presentation] 地球深部の硫黄分布に対する核マントル相互作用の影響2021

    • Author(s)
      伊藤 慧, 土屋 卓久
    • Organizer
      第62回高圧討論会
    • Related Report
      2021 Research-status Report
  • [Presentation] SiO2における Li2ZrF6型構造の熱力学的安定性と結晶化学的特徴2021

    • Author(s)
      中川 采音, 土屋 卓久
    • Organizer
      第62回高圧討論会
    • Related Report
      2021 Research-status Report
  • [Presentation] Viscosity of HCP iron and its implications for the dynamics of Earth’s inner core2021

    • Author(s)
      S. Ritterbex and T. Tsuchiya
    • Organizer
      AOGS2021
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research
  • [Presentation] Effects of the core-mantle interaction on the distribution of sulfur in the Earth's deep interior2021

    • Author(s)
      T. Tsuchiya and K. Ito
    • Organizer
      AOGS2021
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research
  • [Presentation] H/D partitioning between forsterite, wadsleyite and ringwoodite : ab initio free energy calculation2021

    • Author(s)
      J. Tsuchiya and T. Tsuchiya
    • Organizer
      AOGS2021
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research
  • [Presentation] Hf and W fractionation between liquid metal and liquid silicate and resultant core-mantle interaction signature on the 182W isotope of the ethiopian basalts2021

    • Author(s)
      K. Suzuki, A. Takamasa, T. Tsuchiya, Y, Fukami, Y. Orihashi and R. Shinjo
    • Organizer
      Goldschmidt Virtual 2021
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research
  • [Presentation] Hf and W partitioning between liquid metal and liquid silicate and resultant core-mantle interaction signature on the 182W isotope of the afar plume2021

    • Author(s)
      K. Suzuki, A. Takamasa, T. Tsuchiya, Y, Fukami, Y. Orihashi and R. Shinjo
    • Organizer
      日本地球惑星科学連合2021年大会
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research
  • [Presentation] 高圧高温下におけるその場X線観察と超音波干渉法を組み合わせた弾性波速度測定に関するボンド補正の再評価2021

    • Author(s)
      野田 昌道, 井上 徹, 土屋 卓久, 肥後 祐司
    • Organizer
      日本地球惑星科学連合2021年大会
    • Related Report
      2021 Research-status Report
  • [Presentation] Effects of the core-mantle interaction on the distribution of sulfur in the Earth's deep interior2021

    • Author(s)
      T. Tsuchiya and K. Ito
    • Organizer
      日本地球惑星科学連合2021年大会
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research
  • [Presentation] First-principles study of the mechanical behavior of (Mg,Fe)O tilt grain boundaries in planetary mantles2021

    • Author(s)
      S. Ritterbex and T. Tsuchiya
    • Organizer
      日本地球惑星科学連合2021年大会
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research
  • [Presentation] Viscous strength of hcp iron at conditions of Earth’s inner core2021

    • Author(s)
      S. Ritterbex and T. Tsuchiya
    • Organizer
      EGU General Assembly 2021
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research
  • [Book] Core-Mantle Co-Evolution: An Interdisciplinary Approach2023

    • Author(s)
      T. Nakagawa, T. Tsuchiya, M. Satish-Kumar, and G. Helffrich
    • Total Pages
      272
    • Publisher
      Wiley
    • ISBN
      9781119526940
    • Related Report
      2023 Annual Research Report
  • [Book] Core-Mantle Co-Evolution: An Interdisciplinary Approach2023

    • Author(s)
      Takashi Nakagawa,Taku Tsuchiya, Madhusoodhan Satish-Kumar, George Helffrich
    • Total Pages
      288
    • Publisher
      Wiley
    • ISBN
      9781119526902
    • Related Report
      2022 Research-status Report
  • [Book] 高圧力の科学・技術事典2022

    • Author(s)
      日本高圧力学会
    • Total Pages
      500
    • Publisher
      朝倉書店
    • ISBN
      9784254102970
    • Related Report
      2022 Research-status Report
  • [Remarks] 愛媛大学 地球深部ダイナミクス研究センター 数値計算部門

    • URL

      https://sites.google.com/view/tmpg/home?authuser=0

    • Related Report
      2023 Annual Research Report
  • [Remarks] https://sites.google.com/view/tmpg/home

    • Related Report
      2022 Research-status Report
  • [Remarks] 愛媛大学 地球深部ダイナミクス研究センター 数値計算部門

    • URL

      https://sites.google.com/view/tmpg/home

    • Related Report
      2021 Research-status Report

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Published: 2021-04-28   Modified: 2025-01-30  

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