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Selective Control of THermal Conduction in Convalent Materials with Hierarchal Strucutures based on Underlying Mechanism behind Supression of Thermal Conduction on multi-size scales of Interfaces

Research Project

Project/Area Number 20K05062
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Review Section Basic Section 26010:Metallic material properties-related
Research InstitutionOsaka University

Principal Investigator

Yoshiya Masato  大阪大学, 大学院工学研究科, 教授 (00399601)

Project Period (FY) 2020-04-01 – 2023-03-31
Project Status Completed (Fiscal Year 2022)
Budget Amount *help
¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2022: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2021: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2020: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
Keywords熱伝導 / 第一原理計算 / 分子動力学法 / 格子動力学法 / 転位 / 結晶粒界 / ドメイン / 粒界・界面 / 電子伝導 / 界面 / 粒界 / 平均自由行程 / 量子伝導 / 面欠陥 / 点欠陥 / 規則―不規則変態 / 組織形成
Outline of Research at the Start

多元系硫化物やカルコゲナイドなどの共有結合半導体熱電変換材料を対象に、様々な長さスケールの粒界・界面での界面フォノン散乱メカニズムを明らかにする。これに基づき、ゼーベック係数や電子伝導への悪影響を最小限にしながら、多階層の界面構造でのフォノン散乱によるフォノン熱伝導の抑制のメカニズムを明らかにする。同時に界面エネルギーなどのエネルギー因子の観点から多階層の高次構造の制御指針を明らかにする。これらを合わせて、電子特性を損なわずに、多階層の高次構造制御によるフォノン熱伝導を選択的に抑制するための学理の深化を図り、界面構造制御の観点から熱電特性最適化の指導原理の確立を目指す。

Outline of Final Research Achievements

Increasing attention has been paid to roles of structural defects with wide range of length scale on realizing various materials properties. However, their actual contributions have not been clarified yet. In this study, without being confined to conventional theories of thermal conductivity, we have attempted to clarify the roles of the structural defects on controlling thermal conduction by ab initio calculations and molecular dynamics together with lattice dynamics, through quantifying the changes of thermal conductivity and local thermal conductivity near the structural defects, which has revealed the influence of the structural defects on thermal conduction in materials.

Academic Significance and Societal Importance of the Research Achievements

従来は材料中の様々の熱伝導度への影響は、構造欠陥の長さスケールと平均自由行程の相対的関係にて理解されてきた。これにより例えば結晶粒の微細化、特にナノスケール結晶粒の導入による熱伝導度の低下が説明されてきた。また、異なる構造欠陥種の影響は加算則による説明が試みられてきた。本研究では計算科学的手法を駆使し計算機実験を行う事で、長さスケールの個別の構造欠陥種の熱伝導度を明らかにするとともに加算則に囚われない影響の解明を行った。これは学術的には従来理論を越えた新たな知見の獲得で今後の研究を加速させる意義があると共に、ますますダウンサイジング化が進むデバイスの放熱・遮熱への道を拓いた意義がある。

Report

(4 results)
  • 2022 Annual Research Report   Final Research Report ( PDF )
  • 2021 Research-status Report
  • 2020 Research-status Report
  • Research Products

    (61 results)

All 2023 2022 2021 2020 Other

All Int'l Joint Research (1 results) Journal Article (7 results) (of which Int'l Joint Research: 1 results,  Peer Reviewed: 7 results,  Open Access: 5 results) Presentation (51 results) (of which Int'l Joint Research: 12 results,  Invited: 12 results) Remarks (2 results)

  • [Int'l Joint Research] CRISMAT, CNRS(フランス)

    • Related Report
      2022 Annual Research Report
  • [Journal Article] Correlated Rattling of Sodium‐Chains Suppressing Thermal Conduction in Thermoelectric Stannides2023

    • Author(s)
      Yamada Takahiro、Yoshiya Masato、Kanno Masahiro、Takatsu Hiroshi、Ikeda Takuji、Nagai Hideaki、Yamane Hisanori、Kageyama Hiroshi
    • Journal Title

      Advanced Materials

      Volume: 35 Issue: 11 Pages: 2207646-2207646

    • DOI

      10.1002/adma.202207646

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Engineering Transport Properties in Interconnected Enargite-Stannite Type Cu2+xMn1-xGeS4 Nanocomposites2022

    • Author(s)
      V. Pavan Kumar, S. Passuti, B. Zhang, S. Fujii, K. Yoshizawa, P. Boullay, S. Le Tonquesse, C. Prestipino, B. Raveau, P. Lemoine, A. Paecklar, N. Barrier, X. Zhou, M. Yoshiya, K. Suekuni, E. Guilmeau
    • Journal Title

      Angewandt Chemie International Edition

      Volume: 61 Issue: 49

    • DOI

      10.1002/anie.202210600

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] First-principles design and experimental validation of β;-Ti alloys with high solid solution strength and low elasticity2022

    • Author(s)
      K. Shitara, K. Yokota, M. Yoshiya, J. Umeda, K. Kondoh
    • Journal Title

      Journal of Materials Science and Engineering A

      Volume: 843 Pages: 143053-143053

    • DOI

      10.1016/j.msea.2022.143053

    • Related Report
      2021 Research-status Report
    • Peer Reviewed
  • [Journal Article] Surface segregation of 3 mol % yttria-doped tetragonal zirconia particle studied by atomic-resolution scanning transmission electron microscopy-energy-dispersive X-ray spectroscopy2021

    • Author(s)
      FENG Bin、KUMAMOTO Akihito、MATSUI Koji、TANEMURA Masatoshi、YOSHIYA Masato、YOSHIDA Hidehiro、IKUHARA Yuichi
    • Journal Title

      Journal of the Ceramic Society of Japan

      Volume: 129 Issue: 9 Pages: 561-565

    • DOI

      10.2109/jcersj2.21032

    • NAID

      130008082639

    • ISSN
      1348-6535, 1882-0743
    • Year and Date
      2021-09-01
    • Related Report
      2021 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Heat transport through propagon-phonon interaction in epitaxial amorphous-crystalline multilayers2021

    • Author(s)
      Ishibe Takafumi、Okuhata Ryo、Kaneko Tatsuya、Yoshiya Masato、Nakashima Seisuke、Ishida Akihiro、Nakamura Yoshiaki
    • Journal Title

      Communications Physics

      Volume: 4 Issue: 1 Pages: 153-153

    • DOI

      10.1038/s42005-021-00653-w

    • Related Report
      2021 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Substantial Role of Charge Transfer on Diffusion Mechanism of Interstitial Elements in α-Titanium: A First-Principles Study2021

    • Author(s)
      K. Shitara, M. Yoshiya, J. Umeda, K. Kondoh
    • Journal Title

      Scripta Materialia

      Volume: 203 Pages: 114065-114065

    • DOI

      10.1016/j.scriptamat.2021.114065

    • Related Report
      2021 Research-status Report
    • Peer Reviewed
  • [Journal Article] Direct numerical analyses of nanoscale thermal transport near MgO edge dislocations2021

    • Author(s)
      Wataru Sekimoto, Susumu Fujii, Masato Yoshiya
    • Journal Title

      Scripta Materialia

      Volume: 202 Pages: 113991-113991

    • DOI

      10.1016/j.scriptamat.2021.113991

    • Related Report
      2021 Research-status Report
    • Peer Reviewed / Open Access
  • [Presentation] 層状熱電材料Ba1/3CoO2における層間カチオン配列の評価とフォノン特性に与える影響2023

    • Author(s)
      松下雄介、藤井進、吉矢真人
    • Organizer
      材料物性工学談話会令和4年度ポスター発表会
    • Related Report
      2022 Annual Research Report
  • [Presentation] 熱電変換材料Mn3Si4Al2におけるCr置換位置による電子物性への影響2023

    • Author(s)
      足立岳、藤井進、吉矢真人
    • Organizer
      材料物性工学談話会令和4年度ポスター発表会
    • Related Report
      2022 Annual Research Report
  • [Presentation] Selective Control of Propagation-Conduction of Two Different Quantum Waves by Lattice Imperfections: Electrons and Phonons2022

    • Author(s)
      M, Yoshiya, T. Hara, W. Sekimoto, R. Nishioka, S. Fujii
    • Organizer
      6th International Symposium on Frontiers in Materials Science (FMS2022)
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 計算科学的アプローチによる転位芯構造による熱伝導度低減機構の微視的理解2022

    • Author(s)
      関本渉、藤井進、吉矢真人
    • Organizer
      第16回物性科学領域横断研究会 凝縮系科学の最前線
    • Related Report
      2022 Annual Research Report
  • [Presentation] Ba1/3CoO2でのカチオン配列およびフォノン特性の解析2022

    • Author(s)
      松下雄介、藤井進、吉矢真人
    • Organizer
      日本金属学会2022年秋期講演大会
    • Related Report
      2022 Annual Research Report
  • [Presentation] 転位コア近傍の非調和原子振動と格子熱伝導2022

    • Author(s)
      関本渉、藤井進、吉矢真人
    • Organizer
      日本金属学会2022年秋期講演大会
    • Related Report
      2022 Annual Research Report
  • [Presentation] MgO転位近傍における格子熱伝導のフォノンモード依存性2022

    • Author(s)
      関本渉、藤井進、吉矢真人
    • Organizer
      日本セラミックス協会第35回秋季シンポジウム
    • Related Report
      2022 Annual Research Report
  • [Presentation] Mg3Sb2中のフレンケル欠陥構造と格子熱伝導度の定量的解析2022

    • Author(s)
      植木洋平、藤井進、吉矢真人
    • Organizer
      日本セラミックス協会第35回秋季シンポジウム
    • Related Report
      2022 Annual Research Report
  • [Presentation] SiとSiOxによる界面での熱伝導低下機構の解析2022

    • Author(s)
      浦田空、藤井進、吉矢真人
    • Organizer
      日本セラミックス協会第35回秋季シンポジウム
    • Related Report
      2022 Annual Research Report
  • [Presentation] 転位コア構造と結合歪みがフォノン熱伝導に与える影響2022

    • Author(s)
      関本渉、藤井進、吉矢真人
    • Organizer
      第19回日本熱電学会学術講演会(TSJ2022)
    • Related Report
      2022 Annual Research Report
  • [Presentation] Mg3Sb2におけるフレンケル欠陥が格子熱伝導度に与える影響2022

    • Author(s)
      植木洋平、藤井進、吉矢真人
    • Organizer
      第32回日本MRS年次大会
    • Related Report
      2022 Annual Research Report
  • [Presentation] Phonon wave packet dynamicsを利用したSi/SiOx界面におけるフォノン散乱解析2022

    • Author(s)
      浦田空、藤井進、吉矢真人
    • Organizer
      第32回日本MRS年次大会
    • Related Report
      2022 Annual Research Report
  • [Presentation] 擬3元型硫化物Cu-Zn-Sn-Sにおいてカチオン配列が電子伝導に与える影響2022

    • Author(s)
      吉澤圭太、藤井進、吉矢真人
    • Organizer
      第32回日本MRS年次大会
    • Related Report
      2022 Annual Research Report
  • [Presentation] 第一原理計算によるMn3Si4Al2の電子物性に及ぼす置換元素の影響2022

    • Author(s)
      足立岳、藤井進、吉矢真人
    • Organizer
      第32回日本MRS年次大会
    • Related Report
      2022 Annual Research Report
  • [Presentation] Si/SiOx界面におけるフォノン散乱挙動解析と熱伝導機構の理解2022

    • Author(s)
      浦田空、藤井進、吉矢真人
    • Organizer
      第19回日本熱電学会学術講演会(TSJ2022)
    • Related Report
      2022 Annual Research Report
  • [Presentation] SrTiO3中の粒界近傍の微視的構造が熱伝導低減に及ぼす影響2022

    • Author(s)
      磯部裕貴、藤井進、吉矢真人
    • Organizer
      第19回日本熱電学会学術講演会(TSJ2022)
    • Related Report
      2022 Annual Research Report
  • [Presentation] Beyond correlations among local atomic coordination environments and resultant phonon thermal conduction near dislocations and grain boundaries2022

    • Author(s)
      M. Yoshiya, W. Sekimoto, S. Fujii, T. Yokoi
    • Organizer
      46th International Conference and Expo on Advanced Ceramics and Composites (ICACC2022)
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] 第一原理分子動力学法によるMoS2/H2O固液界面での水分子挙動解析2022

    • Author(s)
      Kaiyuan YAO、藤井進、吉矢真人
    • Organizer
      材料物性工学談話会
    • Related Report
      2021 Research-status Report
  • [Presentation] Mg3Sb2中フレンケル欠陥がフォノン状態に与える影響とその形成過程2022

    • Author(s)
      植木洋平、藤井進、吉矢真人
    • Organizer
      材料物性工学談話会
    • Related Report
      2021 Research-status Report
  • [Presentation] Cu-Zn-Sn-S系における規則・不規則相の結合状態と電子特性の評価2022

    • Author(s)
      吉澤圭太、藤井進、吉矢真人
    • Organizer
      材料物性工学談話会
    • Related Report
      2021 Research-status Report
  • [Presentation] c-Si/a-SiO2界面における熱伝導低下とフォノン透過挙動に基づく理解2022

    • Author(s)
      浦田空、藤井進、吉矢真人
    • Organizer
      材料物性工学談話会
    • Related Report
      2021 Research-status Report
  • [Presentation] SrTiO3中刃状転位近傍の格子ひずみがフォノン熱伝導に及ぼす影響2022

    • Author(s)
      原知史、関本渉、藤井進、吉矢真人
    • Organizer
      材料物性工学談話会
    • Related Report
      2021 Research-status Report
  • [Presentation] 原子レベル解析による閃亜鉛鉱型GaN中刃状転位の原子間結合長・結合角と熱伝導の関係2022

    • Author(s)
      堀川貴矢、関本渉、藤井進、吉矢真人
    • Organizer
      材料物性工学談話会
    • Related Report
      2021 Research-status Report
  • [Presentation] orrelation between grain boundary structure and thermal conductivity: a computational and machine learning approach2021

    • Author(s)
      Susumu Fujii, Tatsuya Yokoi, Atsuto Seko, Masato Yoshiya
    • Organizer
      14th Pacfic Rim Conference on Ceramic and Glass Technology (PACRIM14) and GOMD 2021 Division Meeting
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] 摂動分子動力学法による転位近傍のフォノン伝導メカニズム2021

    • Author(s)
      関本渉、藤井進、吉矢真人
    • Organizer
      第31回日本MRS年次大会
    • Related Report
      2021 Research-status Report
  • [Presentation] 計算科学と情報科学による粒界原子構造ー熱伝導相関の解明2021

    • Author(s)
      藤井進、横井達矢、吉矢真人
    • Organizer
      第15回物性科学領域横断研究会 凝縮系科学の最前線
    • Related Report
      2021 Research-status Report
  • [Presentation] Nanoscale thermal transport at ceramic interfaces: a computational and machine learning approach2021

    • Author(s)
      Susumu Fujii, Tatsuya Yokoi, Atsuto Seko, Masato Yoshiya
    • Organizer
      1st Japan-France Virtual Workshop on Thermoelectrics
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] Thermodynamic stability of Frenkel defect and its influence on phonon thermal conduction in Mg3Sb22021

    • Author(s)
      Yohei UEKI, Susumu FUJII, Masato YOSHIYA, Hiromasa TAMAKI, Tsutomu KANNO
    • Organizer
      1st Japan-France Virtual Workshop on Thermoelectrics
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research
  • [Presentation] Impact of dislocation-core structures on phonon thermal conduction in MgO by perturbed molecular dynamics2021

    • Author(s)
      Wataru SEKIMOTO, Susumu FUJII, Masato YOSHIYA
    • Organizer
      1st Japan-France Virtual Workshop on Thermoelectrics
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research
  • [Presentation] Comparisons of electronic conduction between ordered and disordered phases in quasi-ternary Cu-Zn-Sn-S sulfides2021

    • Author(s)
      Keita YOSHIZAWA, Susumu FUJII, Masato YOSHIYA
    • Organizer
      1st Japan-France Virtual Workshop on Thermoelectrics
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research
  • [Presentation] Phonon thermal transport across heterogeneous interfaces by ab initio lattice dynamics calculation2021

    • Author(s)
      Yuta HINO, Susumu FUJII, Masato YOSHIYA, Takafumi ISHIBE, Yoshiaki NAKAMURA
    • Organizer
      1st Japan-France Virtual Workshop on Thermoelectrics
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research
  • [Presentation] SrTiO3中刃状転位近傍の結合歪みによる格子熱伝導度抑制機構の解明2021

    • Author(s)
      原知史、関本渉、藤井進、吉矢真人
    • Organizer
      日本金属学会2021年秋期講演大会
    • Related Report
      2021 Research-status Report
  • [Presentation] ウルツ鉱型GaN転位における微視的構造変化が格子熱伝導へ及ぼす影響2021

    • Author(s)
      堀川貴矢、関本渉、藤井進、吉矢真人
    • Organizer
      日本金属学会2021年秋期講演大会
    • Related Report
      2021 Research-status Report
  • [Presentation] 第一原理格子動力学法によるカルコゲナイド異相界面での熱伝導解析2021

    • Author(s)
      日野雄太、藤井進、吉矢真人、石部貴史、中村芳明
    • Organizer
      日本セラミックス協会第34回秋季シンポジウム
    • Related Report
      2021 Research-status Report
  • [Presentation] 原子レベル計算によるMgO中の転位芯構造が格子熱伝導に与える影響2021

    • Author(s)
      関本渉、藤井進、吉矢真人
    • Organizer
      日本セラミックス協会第34回秋季シンポジウム
    • Related Report
      2021 Research-status Report
  • [Presentation] Si/SiO2界面近傍の局所原子配列がフォノン特性へ及ぼす影響2021

    • Author(s)
      浦田空、藤井進、吉矢真人
    • Organizer
      日本セラミックス協会第34回秋季シンポジウム
    • Related Report
      2021 Research-status Report
  • [Presentation] セラミックス材料における粒界構造ー熱伝導度相関解明の取り組み2021

    • Author(s)
      藤井進、横井達矢、世古敦人、吉矢真人
    • Organizer
      日本セラミックス協会第34回秋季シンポジウム
    • Related Report
      2021 Research-status Report
    • Invited
  • [Presentation] Cu-Zn-Sn-S系におけるカチオン配列の不規則性が電子伝導に及ぼす影響2021

    • Author(s)
      吉澤圭太、藤井進、吉矢真人
    • Organizer
      日本熱電学会学術講演会(TSJ2021)
    • Related Report
      2021 Research-status Report
  • [Presentation] PbTe/GeS異相界面における界面構造とフォノン伝導解析2021

    • Author(s)
      日野雄太、藤井進、吉矢真人、石部貴史、中村芳明
    • Organizer
      日本熱電学会学術講演会(TSJ2021)
    • Related Report
      2021 Research-status Report
  • [Presentation] Mg3Sb2におけるフレンケル欠陥の熱力学的安定性と格子熱伝導度への影響2021

    • Author(s)
      植木洋平、藤井進、吉矢真人、玉置洋正、菅野勉
    • Organizer
      日本熱電学会学術講演会(TSJ2021)
    • Related Report
      2021 Research-status Report
  • [Presentation] Modeling of Lattice Defects and Resultant Thermal Transport Properties of Materials2021

    • Author(s)
      M. Yoshiya, W. Sekimoto, S. Fujii, T. Yokoi, A. Nakamura, K. Matsunaga
    • Organizer
      International Conference on Materials for Humanity (MH 21)
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] 結晶中の格子欠陥がフォノン熱伝導度に与える影響2021

    • Author(s)
      吉矢真人
    • Organizer
      応用物理学会 フォノンエンジニアリング研究会
    • Related Report
      2021 Research-status Report
    • Invited
  • [Presentation] 実材料への応用を考えた第一原理計算およびそこからの展開2021

    • Author(s)
      吉矢真人
    • Organizer
      第178回研究会、電子セラミック・プロセス研究会
    • Related Report
      2021 Research-status Report
    • Invited
  • [Presentation] Accurately predicting thermal conductivities across ceramic grain boundaries using a machine learning approach2021

    • Author(s)
      Susumu Fujii, Tatsuya Yokoi, Craig A. J. Fisher, Masato Yoshiya
    • Organizer
      8th International Congress on Ceramics (ICC8)
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] Phonon Transmission through Heterogeneous Interface between Chalcogenides2021

    • Author(s)
      Yuta HINO, Naoki WATANABE, Susumu FUJII, Masato YOSHIYA, Takafumi ISHIBE, Yoshiaki NAKAMURA
    • Organizer
      8th International Congress on Ceramics (ICC8)
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research
  • [Presentation] Suppression Mechanisms of Thermal Conduction by Edge-Dislocation in MgO2021

    • Author(s)
      Wataru SEKIMOTO, Naoki WATANABE, Susumu FUJII, Masato YOSHIYA
    • Organizer
      8th International Congress on Ceramics (ICC8)
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research
  • [Presentation] 材料中ヘテロ構造が熱伝導に与える影響2021

    • Author(s)
      吉矢真人、関本渉、船井浩平、藤井進、横井達矢
    • Organizer
      日本金属学会春季講演大会
    • Related Report
      2020 Research-status Report
    • Invited
  • [Presentation] 熱・電子伝導の実空間詳細解析と支配因子の機械学習による特定2020

    • Author(s)
      吉矢真人、藤井進、横井達矢
    • Organizer
      第14回物性科学領域横断研究会 (領域合同研究会)
    • Related Report
      2020 Research-status Report
    • Invited
  • [Presentation] セラミックス材料の局所熱伝導率とフォノン非調和性の実空間解析2020

    • Author(s)
      吉矢真人、藤井進、横井達矢
    • Organizer
      第40回電子材料研究討論会
    • Related Report
      2020 Research-status Report
    • Invited
  • [Presentation] 結晶不完全性による量子伝導の制御とその起源2020

    • Author(s)
      吉矢真人、関本渉、西岡亮平、船井浩平、藤井進、横井達矢
    • Organizer
      日本金属学会秋季講演大会
    • Related Report
      2020 Research-status Report
  • [Presentation] 酸化物セラミックス中の転位や粒界が局所熱伝導に与える影響2020

    • Author(s)
      吉矢真人、関本渉、藤井進、横井達矢
    • Organizer
      日本セラミックス協会秋季シンポジウム
    • Related Report
      2020 Research-status Report
  • [Remarks] 吉矢研究室対外発表記録ページ

    • URL

      http://www.mat.eng.osaka-u.ac.jp/msp8/publication_j.html

    • Related Report
      2021 Research-status Report
  • [Remarks] 研究-論文発表・学会発表:吉矢研究室

    • URL

      http://www.mat.eng.osaka-u.ac.jp/msp8/publication_j.html#r2

    • Related Report
      2020 Research-status Report

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Published: 2020-04-28   Modified: 2024-01-30  

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