Details of the Researcher

PHOTO

Qian Chen
Section
Advanced Institute for Materials Research
Job title
Specially Appointed Assistant Professor(Research)
Degree

  • 博士（工学）（東北大学）

  • 修士（工学）（東北大学）

Research History 5

  • 2023/01 - Present
    Tohoku University　Advanced Institute for Materials Research

  • 2024/03 - 2024/06
    Institute for Pure and Applied Mathematics, University of California, Los Angeles

  • 2021/10 - 2022/12
    Tohoku University　New Industry Creation Hatchery Center

  • 2021/10 - 2022/12
    Tohoku University　Institute for Materials Research

  • 2019/04 - 2021/09
    日本学術振興会 特別研究員

Education 4

  • Tohoku University

    2018/10 - 2021/09

  • 東北大学　工学研究科　知能デバイス材料学専攻

    2016/10 - 2018/09

  • 北京科技大学　外国語学院　日本語文学（ダブルディグリープログラム）

    2012/09 - 2015/06

  • 北京科技大学　材料科学与工程学院　無機非金属材料学

    2011/09 - 2015/06

Professional Memberships 3

  • 日本顕微鏡学会

  • 日本セラミックス協会

  • 日本金属学会

Research Areas 2

  • Nanotechnology/Materials / Inorganic materials /

  • Nanotechnology/Materials / Metallic materials /

Papers 15

  1. Reactive Molecular Dynamics Simulation Study on Atomic-Scale Adhesive Wear Mechanisms of Single Crystalline Body-Centered Cubic Iron Peer-reviewed

    Yusuke Ootani, Masaki Tsuchiko, Masayuki Kawaura, Mizuho Yokoi, Qian Chen, Yuta Asano, Nobuki Ozawa, Momoji Kubo

    Tribology Letters　72　(2)　2024/03/01

    Publisher: Springer Science and Business Media LLC

    DOI： 10.1007/s11249-024-01834-8 　

    ISSN： 1023-8883

    eISSN： 1573-2711

    More details Close

    Abstract The adhesive wear of steel is a crucial issue in many industrial fields because it can lead to serious machine failure. However, the adhesive wear mechanism is still under debate owing to its complexity. Therefore, in this work, we performed reactive molecular dynamics-based sliding simulations of single crystalline body-centered cubic iron and investigated the fundamental atomic-scale adhesive wear mechanism for improving the wear resistance of steel. The effects of surface orientation, sliding direction, and humid atmosphere on the adhesive wear property were analyzed. In the sliding simulation, we observed two adhesive wear types. One is the wear accompanying surface deformation, in which the surface asperities gradually deform by slip and adhere severely. The other is the wear accompanying surface fracture with crack generation. The former can lead to seizures, whereas the latter can lead to wear debris formation. We propose that the rubbing surface orientation and sliding direction alter the atomic-scale adhesive wear type. Wear with surface deformation occurred when the deformation by slip was favorable, whereas wear with surface fracture occurred when slip was not favorable. Understanding the adhesive wear mechanism of iron in humid atmospheres is also important in many industrial fields. When water molecules were present at the sliding interface, both types of adhesive wear were suppressed. At the sliding interface, Fe–OH and Fe–O–Fe groups were formed on the scars through the tribochemical reaction with water. These groups passivated the nascent Fe surfaces and suppressed adhesion to the counter surface, thereby reducing adhesive wear. Therefore, we conclude that the surface orientation and sliding direction determine the atomic-scale adhesive wear type, whereas a humid atmosphere affects the wear amount at the atomic scale.

  2. Chemical-Reaction-Induced deformation of Body-Centered cubic iron in supercritical water leading to high risk of cleavage Fracture: A reactive Molecular dynamics study

    Qian Chen, Jingxiang Xu, Yixin Su, Shuichi Uehara, Shandan Bai, Yang Wang, Yusuke Ootani, Nobuki Ozawa, Momoji Kubo

    Computational Materials Science　208　111354-111354　2022/06

    Publisher: Elsevier BV

    DOI： 10.1016/j.commatsci.2022.111354 　

    ISSN： 0927-0256

  3. Potential of low-resistivity Cu2Mg for highly scaled interconnects and its challenges Peer-reviewed

    Chen, L., Chen, Q., Ando, D., Sutou, Y., Kubo, M., Koike, J.

    Applied Surface Science　537　148035-148035　2021

    Publisher: Elsevier BV

    DOI： 10.1016/j.apsusc.2020.148035 　

    ISSN： 0169-4332

  4. Heterogeneous yielding mechanisms of body centered cubic iron for high resistance to chemical reaction-induced deterioration in supercritical water environments: A reactive molecular dynamics study Peer-reviewed

    Chen, Q., Zhang, J., Liu, Z., Wang, Y., Ootani, Y., Xu, J., Ozawa, N., Kubo, M.

    Scripta Materialia　202　2021

    DOI： 10.1016/j.scriptamat.2021.113997 　

    ISSN： 1359-6462

  5. Environment-dependent tribochemical reaction and wear mechanisms of Diamond-like carbon: A reactive molecular dynamics study Peer-reviewed

    Jing Zhang, Yang Wang, Qian Chen, Yixin Su, Shandan Bai, Yusuke Ootani, Nobuki Ozawa, Koshi Adachi, Momoji Kubo

    Carbon　231　119713-119713　2025/01

    Publisher: Elsevier BV

    DOI： 10.1016/j.carbon.2024.119713 　

    ISSN： 0008-6223

  6. Coarse-grained molecular dynamics simulation of the effect of cross-linking on the wear mechanism of polymer brush Peer-reviewed

    Zhongmin Liu, Yusuke Ootani, Shuichi Uehara, Jing Zhang, Qian Chen, Yang Wang, Nobuki Ozawa, Momoji Kubo

    Chemistry Letters　53　(3)　2024/03/01

    Publisher: Oxford University Press (OUP)

    DOI： 10.1093/chemle/upae035 　

    ISSN： 0366-7022

    eISSN： 1348-0715

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    Abstract The effects of a cross-linking layer on the wear resistance of polymer brush were investigated by using molecular dynamics-based sliding simulations. We found that a cross-linking layer improved wear resistance. The cross-linking layer suppressed the interpenetration of polymer chains on the counter surface and thus lowered the frictional force and wear. The degrees of interpenetration decreased as the cross-linking layer closed to the tip of the chain. A cross-linking layer in the tip of the polymer chains was thus found to improve wear resistance most effectively.

  7. NbTe4 Phase-Change Material: Breaking the Phase-Change Temperature Balance in 2D van der Waals Transition-metal Binary Chalcogenide Peer-reviewed

    Yi Shuang, Qian Chen, Mihyeon Kim, Yinli Wang, Yuta Saito, Shogo Hatayama, Paul Fons, Daisuke Ando, Momoji Kubo, Yuji Sutou

    Advanced Materials　2023/06

    DOI： 10.1002/adma.202303646 　

  8. Effect of Water and Oxygen at Sliding Interface on Friction and Wear of Diamond-like Carbon/Steel: Reactive Molecular Dynamics Simulations Peer-reviewed

    Mizuho YOKOI, Masayuki KAWAURA, Yuta ASANO, Qian CHEN, Yusuke OOTANI, Nobuki OZAWA, Momoji KUBO

    Journal of Computer Chemistry, Japan -International Edition　8　n/a-n/a　2022

    Publisher: Society of Computer Chemistry Japan

    DOI： 10.2477/jccjie.2022-0009 　

    eISSN： 2189-048X

  9. Effect of Pore Size of Carbon Support on Electrode Reaction Activity of Catalyst Layer in Polymer Electrolyte Fuel Cell: Reactive Molecular Dynamics Simulations Peer-reviewed

    Tetsuya NAKAMURA, Riku OTSUKI, Shuichi UEHARA, Yuta ASANO, Qian CHEN, Yusuke OOTANI, Nobuki OZAWA, Momoji KUBO

    Journal of Computer Chemistry, Japan　20　(4)　150-154　2021

    Publisher: Society of Computer Chemistry Japan

    DOI： 10.2477/jccj.2022-0008 　

    ISSN： 1347-1767

    eISSN： 1347-3824

  10. Reactive Molecular Dynamics Simulations of Wear and Tribochemical Reactions of Diamond like Carbon Interfaces with Nanoscale Asperities under H<inf>2</inf>Gas: Implications for Solid Lubricant Coatings Peer-reviewed

    Wang, Y., Su, Y., Zhang, J., Chen, Q., Xu, J., Bai, S., Ootani, Y., Ozawa, N., De Barros Bouchet, M.-I., Martin, J.M., Adachi, K., Kubo, M.

    ACS Applied Nano Materials　3　(7)　2020

    DOI： 10.1021/acsanm.0c01775 　

    ISSN： 2574-0970

  11. A Molecular Dynamics Study on Alumina/Carbon Nanotube Composite: How Does Annealing Affect Mechanical Properties? Peer-reviewed

    Yixin SU, Jing ZHANG, Qian CHEN, Yang WANG, Narumasa MIYAZAKI, Yusuke OOTANI, Nobuki OZAWA, Momoji KUBO

    Journal of Computer Chemistry, Japan　18　(5)　259-262　2019

    Publisher: Society of Computer Chemistry Japan

    DOI： 10.2477/jccj.2020-0001 　

    ISSN： 1347-1767

    eISSN： 1347-3824

  12. Graphitization Dynamics of DLC under Water Lubrication Revealed by Molecular Dynamics Simulation Peer-reviewed

    Jing ZHANG, Yang WANG, Qian CHEN, Yixin SU, Jingxiang XU, Yusuke OOTANI, Nobuki OZAWA, Koshi ADACHI, Momoji KUBO

    Journal of Computer Chemistry, Japan　18　(2)　103-104　2019

    Publisher: Society of Computer Chemistry Japan

    DOI： 10.2477/jccj.2019-0001 　

    ISSN： 1347-1767

    eISSN： 1347-3824

  13. Triboemission of hydrocarbon molecules from diamond-like carbon friction interface induces atomic-scale wear Peer-reviewed

    Wang, Y., Yamada, N., Xu, J., Zhang, J., Chen, Q., Ootani, Y., Higuchi, Y., Ozawa, N., Bouchet, M.-I., Martin, J.M., Mori, S., Adachi, K., Kubo, M.

    Science Advances　5　(11)　2019

    DOI： 10.1126/sciadv.aax9301 　

    ISSN： 2375-2548

  14. Tribochemical reactions and graphitization of diamond-like carbon against alumina give volcano-type temperature dependence of friction coefficients: A tight-binding quantum chemical molecular dynamics simulation Peer-reviewed

    Wang, Y., Xu, J., Zhang, J., Chen, Q., Ootani, Y., Higuchi, Y., Ozawa, N., Martin, J.M., Adachi, K., Kubo, M.

    Carbon　133　2018

    DOI： 10.1016/j.carbon.2018.03.034 　

    ISSN： 0008-6223

  15. Parameterization of Reactive Force Field for Iron–Water System Peer-reviewed

    Qian CHEN, Jingxiang XU, Yusuke OOTANI, Nobuki OZAWA, Momoji KUBO

    Journal of Computer Chemistry, Japan　16　(4)　110-111　2017/10

    Publisher: Society of Computer Chemistry, Japan

    DOI： 10.2477/jccj.2017-0041 　

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    <p>Reactive force field parameters are re-optimized for simulating the stress corrosion cracking (SCC) of iron-based material in a supercritical water environment. The parameters for molecular dynamics (MD) simulation are determined by fitting the adsorption energies of H, OH, and H2O on an Fe(110) surface obtained by reactive force field to the density functional theory (DFT) calculations. The errors of adsorption energies for the most stable positions are less than 5%, and our parameters are in good agreement with the DFT calculations. The development of Fe/O/H parameters is expected to contribute to SCC simulation of iron-based materials in supercritical water environments.</p>

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Presentations 30

  1. Atomic-Scale Dynamics of Defects in Crystals: Mechanisms and Applications Invited

    2025/09/12

  2. Explore the Grain Boundary Structures for better Materials Designing Invited

    WPI Academy Site Visit　2025/01/27

  3. Grain Boundary Structure and Magnetic Elements Doping Enhancing Electromagnetic Wave Absorption Performance of 3C-SiC

    Huan Lin, Qian Chen, et al

    The 8th Symposium for the Core Research Clusters for Materials Science and Spintronics and the 7th Symposium on International Joint Graduate Programs in Materials Science and Spintronics (CRCGP-MSSP2024)　2024/11/19

  4. Reactive Molecular Dynamics Study on Chemical-Reaction-Induced Deformation of Body-Centered Cubic Iron in Supercritical Water Invited

    2022/03

  5. Reactive Molecular Dynamics Simulations on Fracture and Degradation of Steels Invited

    The 5th EMN Meeting on Computation and Theory　2019/11

  6. Failure Mechanisms of Steels under High Temperature Pressurized Water Environment - A Reactive Molecular Dynamics Study Invited

    Qian Chen

    2018/11/26

  7. Reactive Molecular Dynamics Simulation on Stress Corrosion Cracking of Steel under High Temperature Pressurized Water Environment Invited

    First Symposium on Multi-Scale and Multi-Physics Computational Materials Science　2018/10

  8. Structural Transition in Grain Boundary: The Effect of Impurities

    The 11th International Conference on Multiscale Materials Modeling

  9. 粒界原子構造と粒界エネルギーカスプの関係について

    井上 和俊, 川原 一晃, 斎藤 光浩, 陳 茜, 小谷 元子, 幾原 雄一

    日本金属学会2025年秋期(第177回)講演大会　2025/09/18

  10. Cr Segregation at Tilt Grain Boundaries in Ni-Cr Alloy

    Jing Nong, Qian Chen, Kazutoshi Inoue, Jian Xu, Yuichi Ikuhara

    2025/09/17

  11. Nd添加MgOΣ13粒界における原子構造と電子状態の解明

    陳 茜, 井上 和俊, 斎藤 光浩, 川原 一晃, 中村 篤智, 幾原 雄一

    日本金属学会2025年秋期(第177回)講演大会　2025/09/18

  12. Ca 偏析によるMgO粒界の構造変化の解明

    陳茜, 井上和俊, 齋藤光浩, 川原一晃, 中村篤智, 幾原雄一

    公益社団法人日本セラミックス協会2025年年会　2025/03/06

  13. The Effect of Impurities on the Structural Transitions in MgO Grain Boundaries

    Qian Chen, Mitsuhiro Saito, Kazuaki Kawahara, Kazutoshi Inoue, Atsutomo Nakamura, Yuichi Ikuhara

    PACRIM15 & CICC-13　2023/11/06

  14. MgO粒界の原子構造と添加元素偏析機構の解明

    陳茜 井上和俊, 齋藤光浩, 川原一晃, 中村篤智, 幾原雄一

    日本金属学会2023秋期講演大会　2023/09/20

  15. 反応力場分子動力学法に基づくCr/Zrの界面構造の解明

    陳茜, 久保百司

    日本金属学会2022春期講演大会　2022/03/16

  16. Dual-phase(bcc/fcc)鉄の分子動力学力場の開発

    陳 茜, 王 楊, 大谷 優介, 尾澤 伸樹, 久保 百司

    日本金属学会2021年春期講演大会　2021/03

  17. 降伏前駆現象における純鉄の相転移に関する分子動力学シミュレーション

    陳 茜, 王 楊, 大谷 優介, 尾澤 伸樹, 久保 百司

    日本金属学会2020年秋期講演大会　2020/09/18

  18. ReaxFFポテンシャルを用いたグランドカノニカルモンテカルロシミュレーションによる鉄酸化物の原子構造モデリング

    陳 茜, 栁澤 穂波, 宮崎 成正, 大谷 優介, 尾澤 伸樹, 久保 百司

    日本金属学会2020年春期講演大会　2020/03

  19. Atomistic Oxide Structures and Stoichiometry of Chromium Steel by Grand Canonical Monte Carlo Simulations with ReaxFF Potential

    TMS 2020 Meeting　2020/02

  20. 反応場分子動力学法を用いた鉄鋼材料における水素溶解のダイナミクス及び破壊への影響の検討

    陳 茜, 栁澤 穂波, 宮崎 成正, 大谷 優介, 尾澤 伸樹, 久保 百司

    日本金属学会2019年春期講演大会　2019/09

  21. Reactive Molecular Dynamics Simulation on Hydrogen-induced Deterioration Mechanism of BCC Iron

    Qian Chen, Narumasa Miyazaki, Yusuke Ootani, Nobuki Ozawa, Momoji Kubo

    International Materials Research Congress 2019

  22. 計算科学に基づくフェライト鋼における水素溶解のダイナミクス及び破壊への影響の検討

    陳 茜, 栁澤 穂波, 宮崎 成正, 大谷 優介, 尾澤 伸樹, 久保 百司

    ナノ学会　2019/05/10

  23. Reactive Molecular Dynamics Simulation on Stress Corrosion Cracking of Steel in High Temperature Pressurized Water Environment

    Qian Chen, Jingxiang Xu, Yusuke Ootani, Nobuki Ozawa, Momoji Kubo

    The 3rd Japan-Taiwan International Engineering Forum　2019/02

  24. Molecular Dynamics Simulation on Intergranular Cracking Mechanism of Iron Material in High Temperature Pressurized Water Environment

    The 9th Multiscale Materials Modeling (MMM) conference　2018/11

  25. 計算科学に基づく高温・高圧水環境下における鉄鋼材料の粒界破壊メカニズムの検討

    陳 茜, 栁澤 穂波, 宮崎 成正, 大谷 優介, 尾澤 伸樹, 久保 百司

    精密工学会　2018/09/05

  26. 分子動力学法を用いた高温・ 高圧水環境下における鉄材料の粒界破壊メカニズムの検討

    陳 茜, 許 競翔, 大谷 優介, 尾澤 伸樹, 久保 百司

    日本コンピュータ化学会2018年春季年会　2018/06/07

  27. 分子動力学法に基づく高温・高圧水環境下の粒界における亀裂進展プロセスの検討

    陳 茜, 許 競翔, 大谷 優介, 尾澤 伸樹, 久保 百司

    日本金属学会2018年春期講演大会　2018/03

  28. Molecular Dynamics Simulation on Plastic Deformation Mechanism of Iron Material in Supercritical Aqueous Environment

    Qian Chen, J. Xu, Y. Ootani, N. Ozawa, M. Kubo

    Asian Consortium on Computational Materials Science-Virtual Organization　2017/12

  29. 計算科学シミュレーションを用いた超臨界水環境における鉄材料の塑性変形メカニズムの検討

    陳 茜, 許 競翔, 大谷 優介, 尾澤 伸樹, 久保 百司

    日本金属学会2017年秋期講演大会　2017/09

  30. 分子動力学法に基づく鉄の粒内破壊メカニズムの解明

    陳 茜, 許 競翔, 大谷 優介, 樋口 祐次, 尾澤 伸樹, 久保 百司

    日本コンピュータ化学会2017年春季年会　2017/06

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Industrial Property Rights 1

  1. A preparation method of Ga doped ZnO textured thermoelectric material

    Property Type: Patent

    Holder:

Research Projects 7

  1. 結晶粒界の一次元欠陥の構造制御による量子細線の精密設計と高密度化

    陳 茜

    Offer Organization: 日本学術振興会

    System: 科学研究費助成事業

    Category: 若手研究

    Institution: 東北大学

    2025/04 - 2027/03

  2. 粒界コア構造制御による高密度量子細線デバイスの開発へ向けた理論基盤の構築

    陳茜, 斎藤光浩, 井上和俊

    Offer Organization: 公益財団法人村田学術振興・教育財団

    System: 研究助成

    2023/07 - 2025/06

  3. Explore High-Performance Hydrogen Evolution Electrocatalysts Initialized by Data Mining

    Hao Li, Akichika Kumatani, Qian Chen, Tianyi Wang, Songbo Ye

    System: WPI-AIMR Fusion Research

    2024/10 - 2025/04

  4. Understanding the atomic-level mechanisms of ferrimagnetic Gd/Co interface intermixing for ultrafast opto-spintronics applications

    System: 2024 WPI-AIMR Fusion Research

    2024/10 - 2025/04

  5. ラーベス化合物の生成機構解明に向けた計算動力学と計算熱力学を連成した新技術の開発

    Offer Organization: 東北大学

    System: 女性リーダー 育成スタートアップ研究費

    2022/09 - 2023/03

  6. High-resistive 2D-layered transition metal chalcogenide materials for ultra-low energy consumption PCRAM

    Yi Shuang, Qian Chen, Daisuke Ando

    System: 2021 WPI-AIMR Fusion Research

    2021/12 - 2022/04

  7. 化学反応を考慮した超大規模1億原子シミュレーションによる材料破壊の学理構築

    陳 茜

    Offer Organization: 日本学術振興会

    System: 科学研究費助成事業 特別研究員奨励費

    Category: 特別研究員奨励費

    Institution: 東北大学

    2019/04 - 2021/09

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    橋梁、鉄道路線及び発電所などのインフラに多用される金属構造材料において、表面化学反応と応力との相乗効果によって材料の破壊が加速されることが問題となっているため、腐食環境下における金属材料の破壊機構を解明し、さらに高耐食性・高強度を有する革新的な材料の設計指針を構築することが強く求められている。そこで本研究では、超臨界水環境において鋼材の異方性に関わる自由表面の方位と結晶方位の変化が力学特性に与える影響を解明するため、反応力場分子動力学法を用いて、超臨界水環境において異なる表面と引張り方向における純鉄の破壊プロセスを検討した。その結果、(110)表面に関しては、<001>引張りモデルの降伏応力が最も低く、<110>引張りモデルの降伏応力・歪みが最も高いことを明らかにした。また、これら降伏現象の違いを解明するため、降伏する際の前駆現象を検討した。その結果、<001>の引張りでは、降伏前にbcc→fccの相転移が見られ、<110>の引っ張りでは、降伏前にbcc→hcp相転移が発生した。このように、異なる表面方位と結晶方位によって相転移パターンが変化し、降伏挙動に影響を与えるメカニズムを明らかにした。さらに、強度と延性のバランスに優れたTRIP(Transformation-induced plasticity)鋼材の性能を更に向上させるための変形・降伏のメカニズムを解明するために、bcc相とfcc相を同時に扱える分子動力学計算のための力場を開発した。開発した力場を用いて多結晶モデルの単軸引っ張りシミュレーションを行ったところ、TRIP効果によって20％以上の高い伸びが見られ、TRIP 鋼材の高い強度の発現機構の解明につながる結果を得た。

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Teaching Experience 2

  1. 数学物理学演習II TA

  2. コンピュータ演習 TA

Social Activities 3

  1. 片平まつり2025

    2025/10/10 - 2025/10/11

  2. 片平まつり2023

    2023/10/07 - 2023/10/07

  3. 片平まつりおよびきんけん一般公開 2017

    2017/10/07 - 2017/10/08

Academic Activities 2

  1. 論文査読

  2. 論文査読

    Activity type: Peer review