Updated on 2024/10/04

写真a

 
NOZAWA Kazuki
 
Organization
Research Field in Science, Science and Engineering Area Graduate School of Science and Engineering (Science) Department of Science Physics and Astronomy Program Associate Professor
Title
Associate Professor
External link

Degree

  • Ph.D. ( 2002.3   Himeji Institute of Technology )

Research Interests

  • First-principles calculation

  • Machine Learning

  • Condensed Matter Theory

  • Quasicrystals

  • Catalysis

Research Areas

  • Natural Science / Semiconductors, optical properties of condensed matter and atomic physics

  • Nanotechnology/Materials / Thin film/surface and interfacial physical properties

  • Nanotechnology/Materials / Metallic material properties

Research History

  • Kagoshima University   Research Field in Science, Science and Engineering Area Graduate School of Science and Engineering (Science) Department of Science Physics and Astronomy Program   Associate Professor

    2020.4

  • Kagoshima University   Research Field in Science, Science and Engineering Area Graduate School of Science and Engineering (Science) Physics and Astronomy Course   Associate Professor

    2014.4 - 2020.3

Professional Memberships

  • 触媒学会

    2011.7

  • 日本金属学会

    2011.7

  • 日本物理学会

    2007.7

Committee Memberships

  • 日本物理学会   運営委員  

    2011.5 - 2012.3   

      More details

    Committee type:Other

Studying abroad experiences

  • 2019.5 - 2020.2   University of Liverpool   Honorary Research Associate

 

Papers

  • Tsai A. .  Intermetallic: A Pseudoelement for Catalysis .  Accounts of Chemical Research50 ( 12 ) 2879 - 2885   2017.12Reviewed

     More details

    Publisher:Accounts of Chemical Research  

    DOI: 10.1021/acs.accounts.7b00476

    Scopus

  • Hem Raj Sharma, Kazuki Nozawa, Joseph A. Smerdon, Peter J. Nugent, I. McLeod, Vinod R. Dhanak, Masahiko Shimoda, Yasushi Ishii, An-Pang Tsai, Ronan McGrath .  Templated three dimensional growth of quasicrystalline lead .  Nature Communications, Nature Publishing Group4   2715-1 - 2715-8   2013.11Templated three dimensional growth of quasicrystalline leadReviewed

     More details

    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1038/ncomms3715

  • Kazuki Nozawa, Yasushi Ishii .  Structure-Induced Covalent Bonding in Al-Li Compounds .  Physical Review Letters, American Physical Society104   226406-1 - 226406-4   2010.6Structure-Induced Covalent Bonding in Al-Li CompoundsReviewed

     More details

    Authorship:Lead author   Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1103/PhysRevLett.104.226406

  • Kazuki Nozawa, Nobuyuki Shima, Kenji Makoshi .  Theoretical Calculations for Solid Oxygen under High Pressure .  Journal of Physics: Condensed Matter, IOP Publishing20   335219-1 - 335219-6   2008.7Theoretical Calculations for Solid Oxygen under High PressureReviewed

     More details

    Authorship:Lead author, Corresponding author   Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1088/0953-8984/20/33/335219

  • Iwamura Kazuya, Otani Yusuke, Takahashi Yuki, Ishii Yasushi, Nozawa Kazuki .  First-Principles Study of Adsorption of Atomic Oxygen on PdZn(111) Surface .  MATERIALS TRANSACTIONS65 ( 9 ) 1126 - 1130   2024.9Reviewed

     More details

    Authorship:Last author, Corresponding author   Language:English   Publisher:The Japan Institute of Metals and Materials  

    <p>The adsorption structure of atomic oxygen on the PdZn(111) surface is studied using the first-principles calculation. At lower coverages up to 0.5 ML, oxygen atoms prefer to adsorb at threefold hollow sites surrounded by two Zn atoms and a Pd atom. Surface Zn atoms bonded with adsorbed oxygen atoms move toward the vacuum region, and the maximum displacement has reached 0.1 nm at 0.375 ML. At higher coverages from 0.625 ML to 1.0 ML, some oxygen atoms intruded into the surface layer and formed bonds with the Zn atoms in the second layer. At 0.75 ML, we observed the formation of the Zn-O hexagonal rings on the surface layer. It seems that the formation of the hexagonal rings largely contributes to the stability of the surface layer. However, the surface DOS and H<sub>2</sub>O adsorption indicate no essential difference owing to the hexagonal Zn-O rings, and the hexagonal Zn-O rings disappeared at higher coverages. We discussed the relation of the adsorption energy, coverage, and the number of atoms located in the vicinity of the adsorbed oxygen atoms.</p>

    DOI: 10.2320/matertrans.mt-m2024060

    Scopus

  • Sato M., Hiroto T., Matsushita Y., Nozawa K. .  First-principles study of the initial stage of Pentacene adsorption on the twofold surface of the Ag-In-Yb quasicrystal .  Journal of Physics: Conference Series2461 ( 1 )   2023

     More details

    Language:Japanese   Publisher:Journal of Physics: Conference Series  

    The adsorption of the pentacene (Pn) molecule on the twofold surface of icosahedral (i)-Ag-In-Yb Quasicrystal (QC) have been studied by means of density functional theory (DFT) calculations. We calculate the adsorption energy of Pn at various positions with the molecular axis parallel to the surface and aligned along the fivefold or twofold symmetry axes directions. Pn is stabilised on a Yb trapezoid site from the acute rhombohedron units located between the rhombic triacontahedral clusters. The calculated adsorption energies for different molecular orientations can explain a recent experimental observation.

    DOI: 10.1088/1742-6596/2461/1/012016

    Scopus

  • M. Sato, T. Hiroto, Y. Matsushita, K. Nozawa .  Accuracy of Cluster Model Calculations for Quasicrystal Surface .  Materials Transactions62 ( 3 ) 350 - 355   2021.2Reviewed

     More details

    Authorship:Last author, Corresponding author   Language:English   Publishing type:Research paper (scientific journal)   Publisher:公益社団法人 日本金属学会  

    <p>Accuracy of the adsorption energy on a quasicrystal surface calculated with the density functional theory and cluster models were discussed. Two types of cluster models of various sizes were tested to represent a fivefold surface of the Ag–In–Yb quasicrystal. Some cylindrical clusters caused unnaturally rippled potential energy surfaces regardless of the cluster thickness. However, it was confirmed that the ripples are disappeared with a cluster radius of 1.4 nm or larger. A similar trend was observed even in the hemispherical clusters, and also confirmed in their root mean square errors. It was concluded that both cluster models with a certain size are expected to give relative adsorption energy within an error of 0.15 eV.</p>

    DOI: 10.2320/matertrans.MT-MB2020015

    Scopus

  • Sam Coates, Kazuki Nozawa, Masahiro Fukami, Kazuki Inagaki, Masahiko Shimoda, Ronan McGrath, Hem Raj Sharma, and Ryuji Tamura .  Atomic structure of the (111) surface of the antiferromagnetic 1/1 Au-Al-Tb approximant .  Physical Review B102   235419   2020.12Atomic structure of the (111) surface of the antiferromagnetic 1/1 Au-Al-Tb approximantReviewed International coauthorship

     More details

    Language:English   Publishing type:Research paper (scientific journal)   Publisher:American Physical Society  

    DOI: https://doi.org/10.1103/PhysRevB.102.235419

  • S. S. Hars, H. R. Sharma, J. A. Smerdon, S. Coates, K. Nozawa, A. P. Tsai d , R. McGrath .  Growth of Bismuth Thin Film on the Five-fold Surface of Icosahedral Ag-In-Yb Quasicrystal .  Surface Science678   222 - 227   2018.12Reviewed

     More details

    Language:English   Publishing type:Research paper (scientific journal)   Publisher:Elsevier  

    DOI: 10.1016/j.susc.2018.04.023

    Scopus

  • Kazuki Nozawa .  Fist-principles study of adsorption of Ag on Ag-In-Yb quasicrystal surface .  Proceedings of International Scientific Conference on Engineering and Applied Sciences 2018   197 - 206   2018.6Fist-principles study of adsorption of Ag on Ag-In-Yb quasicrystal surfaceReviewed

     More details

    Authorship:Lead author, Corresponding author   Language:English   Publishing type:Research paper (international conference proceedings)   Publisher:International Scientific Conference on Engineering and Applied Sciences  

  • Kazuki Nozawa, Yasushi Ishii .  Adsorption structure of Bi on the fivefold surface of i-Ag-In-Yb quasicrystal .  Journal of Physics: Conference Series809 ( 1 ) 012018-1 - 012018-5   2017.4Reviewed

     More details

    Authorship:Lead author   Language:English   Publishing type:Research paper (scientific journal)   Publisher:IOP publishing  

    DOI: 10.1088/1742-6596/809/1/012018

    Scopus

  • Kaoru Fujiwara, Yoshiaki Miyawaki, Kazuki Nozawa and Yasushi Ishii .  Adsorption Structure and Electronic Structure of Ethylene on Pt3Ti(001) and PtTi3(001) Surfaces : a DFT Study .  Materials Transactions56 ( 4 ) 479 - 484   2015.4Adsorption Structure and Electronic Structure of Ethylene on Pt3Ti(001) and PtTi3(001) Surfaces : a DFT StudyReviewed

     More details

    Language:English   Publishing type:Research paper (scientific journal)  

  • Kazuki Nozawa, Yasushi Ishii .  First-principles study for phase diagrams of Cd-Ca and Cd-Y Tsai-type Approximants under pressure .  Aperiodic Crystals, Springer   101 - 107   2013.1First-principles study for phase diagrams of Cd-Ca and Cd-Y Tsai-type Approximants under pressureReviewed

     More details

    Language:English   Publishing type:Research paper (international conference proceedings)  

  • Uichiro Mizutani, Manabu Inukai, Hirokazu Sato, Kazuki Nozawa, E. S. Zijlstra .  Hume-Rothery Stabilization Mechanism in Tsai-type Cd6Ca Approximant and e/a Determination of Ca and Cd Elements in the Periodic Table .  Aperiodic Crystals, Springer   195 - 201   2013.1Hume-Rothery Stabilization Mechanism in Tsai-type Cd6Ca Approximant and e/a Determination of Ca and Cd Elements in the Periodic TableReviewed

     More details

    Language:English   Publishing type:Research paper (international conference proceedings)  

  • Kazuki Nozawa, Yasushi Ishii .  Theoretical studies on clean and adsorbed surfaces of Ag-In-Yb .  Philosophical Magazine, Taylor and Francis91   1923 - 2919   2011.7Theoretical studies on clean and adsorbed surfaces of Ag-In-YbReviewed

     More details

    Language:English   Publishing type:Research paper (scientific journal)  

  • Kazuki Nozawa, Naruki Endo, Satoshi Kameoka, An-Pang Tsai, Yasushi Ishii .  Catalytic Properties Dominated by Electronic Structures in PdZn, NiZn and PtZn Intermetallic Compounds .  Journal of the Physical Society of Japan, Physical Society of Japan80   064801-1 - 064801-13   2011.5Catalytic Properties Dominated by Electronic Structures in PdZn, NiZn and PtZn Intermetallic CompoundsReviewed

     More details

    Language:English   Publishing type:Research paper (scientific journal)  

  • Kazuki Nozawa, Yasushi Ishii, K. Makoshi .  First-principles study for effect of lattice defects on the crystal structure of the Zn-Sc cubic crystalline approximant .  Journal of Physics: Conference Series, IOP publishing226   012031-1 - 012031-6   2010.5First-principles study for effect of lattice defects on the crystal structure of the Zn-Sc cubic crystalline approximantReviewed

     More details

    Language:English   Publishing type:Research paper (international conference proceedings)  

  • Kazuki Nozawa, Yasushi Ishii .  Electronic Structures and Stability of Ag-In-Ca surfaces .  Journal of Physics: Conference Series, IOP publishing226   012030-1 - 012030-7   2010.5Electronic Structures and Stability of Ag-In-Ca surfacesReviewed

     More details

    Language:English   Publishing type:Research paper (international conference proceedings)  

  • Tadashi Hatakeyama, Kazuki Nozawa, Yasushi Ishii .  Ab initio Studies on Orientational Ordering in Cubic Zn-Sc .  Zeitschrift fur Kristallographie, Oldenbourg Wissenschaftsverlag223   830 - 832   2008.12Ab initio Studies on Orientational Ordering in Cubic Zn-ScReviewed

     More details

    Authorship:Corresponding author   Language:English   Publishing type:Research paper (scientific journal)  

  • Kazuki Nozawa, Yasushi Ishii .  First-principles Studies for structural transitions in orderd phase of cubic approximant Cd6Ca .  Journal of Physics: Condensed Matter, IOP Publishing20   315206-1 - 315206-9   2008.7First-principles Studies for structural transitions in orderd phase of cubic approximant Cd6CaReviewed

     More details

    Language:English   Publishing type:Research paper (scientific journal)  

  • Kazuki Nozawa, Yasushi Ishii .  First-Principles studies on orientational ordering of atomic clusters in Cd6Ca .  Philosophical Magazine, Taylor and Francis86   615 - 620   2006.1First-Principles studies on orientational ordering of atomic clusters in Cd6CaReviewed

     More details

    Language:English   Publishing type:Research paper (scientific journal)  

  • Yasushi Ishii, Kazuki Nozawa, Takeo Fujiwara .  Non-icosahedral ordering of transition elements in Zn-TM-Sc quasicrystals .  Philosophical Magazine, Taylor and Francis86   693 - 699   2006.1Non-icosahedral ordering of transition elements in Zn-TM-Sc quasicrystalsReviewed

     More details

    Language:English   Publishing type:Research paper (scientific journal)  

  • Yasushi Ishii, Kazuki Nozawa, Takeo Fujiwara .  Chemical Bonding and Pseudogap in Zn- and Cd-based Compounds with Complex Hexagonal Structures .  Materials Research Society Symposium Proceedings, Materials Research Society805   129 - 134   2004.2Chemical Bonding and Pseudogap in Zn- and Cd-based Compounds with Complex Hexagonal StructuresReviewed

     More details

    Language:English   Publishing type:Research paper (international conference proceedings)  

    DOI: 10.1557/PROC-805-LL4.2

  • Kazuki Nozawa, Yasushi Ishii .  First-Principles Structural Optimization of Cubic Approximant Cd6Ca .  Materials Research Society Symposium Proceedings, Materials Research Society805   47 - 51   2004.2First-Principles Structural Optimization of Cubic Approximant Cd6CaReviewed

     More details

    Language:English   Publishing type:Research paper (international conference proceedings)  

    DOI: 10.1557/PROC-805-LL1.9

  • Kazuki Nozawa, Nobuyuki Shima, Kenji Makoshi .  Theoretical Study of Structures of Solid Oxygen under High Pressure .  Journal of Physical Society of Japan, Physical Society of Japan71   377 - 380   2002.2Theoretical Study of Structures of Solid Oxygen under High PressureReviewed

     More details

    Language:English   Publishing type:Research paper (scientific journal)  

▼display all

Books

  • 合金・金属間化合物の触媒への応用:第一原理計算による物質設計

    野澤和生, 石井靖( Role: Joint author)

    中央大学学術シンポジウム研究叢書9 ナノスケール・ミクロスケールから見えるビッグな世界, 中央大学出版部  2013.10 

     More details

    Language:Japanese Book type:Scholarly book

MISC

  • First-principles Electronic Structure Calculation for Catalyst Design Reviewed

    K. Nozawa, Y. Ishii

    Accounts of Materials & Surface Research   4 ( 1 )   18 - 29   2019.2

     More details

    Language:English   Publishing type:Article, review, commentary, editorial, etc. (scientific journal)  

  • Intermetallic: A Pseudoelement for Catalysis Reviewed

    A. P. Tsai, S. Kameoka, K. Nozawa, M. Shimoda, Y. Ishii

    Accounts of Chemical Research   50 ( 12 )   2879 - 2855   2017.12

     More details

    Language:English   Publishing type:Article, review, commentary, editorial, etc. (scientific journal)   Publisher:American Chemical Society  

    DOI: 10.1021/acs.accounts.7b00476

  • Growth of Single Element Quasicrystals Reviewed

    Kazuki Nozawa, Yasushi Ishii

    Materia Japan   55 ( 6 )   259 - 266   2016.6

     More details

    Language:Japanese   Publishing type:Article, review, commentary, editorial, etc. (scientific journal)   Publisher:The Japan Institute of Metals and Materials  

    DOI: 10.2320/materia.55.259

  • 金属中の共有結合 -準結晶とZintl化合物の特異な電子構造- Reviewed

    石井靖, 野澤和生

    固体物理, アグネ技術センター   48   319 - 329   2013.7

     More details

    Language:Japanese   Publishing type:Article, review, commentary, editorial, etc. (scientific journal)  

  • 合金の第一原理電子構造計算と触媒特性 Reviewed

    野澤和生, 石井靖

    触媒, 触媒学会   53 ( 1 )   26 - 31   2011.1

     More details

    Language:Japanese   Publishing type:Article, review, commentary, editorial, etc. (scientific journal)  

Presentations

  • 野澤和生,岩戸翔太,中山賢潤,亀岡聡   Al13Co4 をプラットフォームとしたハイパーマテリアル合金の触媒特性  

    日本金属学会2024年秋期講演大会  2024.9  日本金属学会

     More details

    Event date: 2024.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:大阪大学  

  • 花岡真衣,野澤和生,藤田伸尚,亀岡聡   PdをドープしたAl13Fe4 合金の触媒特性  

    日本金属学会2024年秋期講演大会  2024.9  日本金属学会

     More details

    Event date: 2024.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:大阪大学  

  • 花岡真衣,野澤和生,藤田伸尚,亀岡聡   Al13Co4 をプラットフォームとしたハイパーマテリアル合金の触媒特性  

    日本金属学会2024年秋期講演大会  2024.9  日本金属学会

     More details

    Event date: 2024.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:大阪大学  

  • 佐藤壮紀,野澤和生   Ag-In-Yb準結晶表面に吸着したペンタセンに関する第一原理計算  

    日本物理学会2024年年次大会  2024.9  日本物理学会

     More details

    Event date: 2024.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:北海道大学  

  • 佐藤壮紀,野澤和生   Tsai 型 Ag-In-Yb 準結晶表面へのペンタセン吸着における分子配向  

    日本物理学会2024年春季大会  2024.3  日本物理学会

     More details

    Event date: 2024.3

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:オンライン  

  • 花岡真衣,野澤和生,藤田伸尚,亀岡聡   触媒活性元素をドープした複雑金属間化合物 Al13Fe 4の触媒特性  

    日本金属学会2024年春期公演大会  日本金属学会

     More details

    Event date: 2024.3

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:東京理科大学葛飾キャンパス  

  • 福山勝也,佐藤壮紀,猿谷隆祐,石井靖,野澤和生   ニューラルネットワークによる Ag-In-Yb 準結晶表面上の Pb 吸着エネル ギーの予測  

    第28回準結晶研究会  2023.12 

     More details

    Event date: 2023.12

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:北海道大学  

  • 岩戸翔太,亀岡聡,石井靖,野澤和生   Pt を微量添加した Al13 Fe 4 表面へのアセチレンおよび 水素分子吸着の第一原理計算  

    第28回準結晶研究会  2023.12 

     More details

    Event date: 2023.12

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:北海道大学  

  • 佐藤壮紀,野澤和生   Ag-In-Yb 準結晶 2 回軸表面及び 5 回軸表面におけるペンタセン吸着の第 一原理計算  

    第28回準結晶研究会  2023.12 

     More details

    Event date: 2023.12

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:北海道大学  

  • Masanori Sato, Kazuki Nozawa   Adsorption structures of Pentacene on the fivefold surface of the Tsai-type Ag-In-Yb quasicrystal   International conference

    International conference on complex orders in condensed matter: aperiodic order, local order, electronic order, hidden order  2023.9 

     More details

    Event date: 2023.9

    Language:English   Presentation type:Poster presentation  

    Country:France  

  • 岩戸翔太,亀岡聡,石井靖,野澤和生   Pt 、 Pd 、 Ni を微量添加した Al13 Fe4 (010) 表面の第一原理計算  

    日本金属学会2023年秋期講演大会  2023.9  日本金属学会

     More details

    Event date: 2023.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:富山大学  

  • 佐藤壮紀,野澤和生   Ag-In-Yb 準結晶表面におけるペンタセンの吸着構造  

    日本物理学会第78回年次大会  2023.9  日本物理学会

     More details

    Event date: 2023.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:東北大学  

  • 佐藤壮紀,野澤和生   Tsai 型準結晶 2 回軸表面へのペンタセンの吸着における acute rhombohedron の重要性  

    日本物理学会2023年春季大会  2023.3  日本物理学会

     More details

    Event date: 2023.3

    Presentation type:Oral presentation (general)  

    Venue:オンライン  

  • 佐藤壮紀,野澤和生   Ag-In-Yb準結晶2回回転軸表面上のペンタセン吸着におけるacute rhombohedronの重要性  

    第70回応用物理学会春季学術講演会  2023.3  応用物理学会

     More details

    Event date: 2023.3

    Presentation type:Oral presentation (general)  

    Venue:東京都  

  • 岩戸翔太,石井靖,野澤和生   Pt, Ni, Pd を微量添加した Al13 Fe 4 の電子構造  

    日本金属学会2023年春期講演大会  2023.3  日本金属学会

     More details

    Event date: 2023.3

    Presentation type:Poster presentation  

    Venue:東京都  

  • 佐藤壮紀、岩戸翔太、福山勝也、北原慎平、石井靖、野澤和生   ハイパーマテリアル表面の第一原理計算  

    第9回領域会議  2022.12 

     More details

    Event date: 2022.12

    Presentation type:Oral presentation (general)  

    Venue:神戸市  

  • Masanori Sato, Kazuki Nozawa   First-principles study of atomic structure of trace Pt-doped Al13Fe4  

    4th Hypermaterials Young Research Seminar  2022.12 

     More details

    Event date: 2022.12

    Presentation type:Poster presentation  

  • Masanori Sato, Kazuki Nozawa   Stable adsorption structures of Pentacene on the Tsai-type quasicrystals  

    4th Hypermaterials Young Research Seminar  2022.12 

     More details

    Event date: 2022.12

    Presentation type:Oral presentation (general)  

  • 岩戸翔太,石井靖,野澤和生   Al13Fe4 への Pt 微量添加に関する第一原理計算  

    第128回日本物理学会九州支部例会  2022.12  日本物理学会九州支部

     More details

    Event date: 2022.12

    Presentation type:Oral presentation (general)  

    Venue:熊本市  

  • 岩村和哉,大谷友輔,石井靖,野澤和生   酸化した PdZn(111) 表面への OH 吸着の第一原理計算  

    第128回日本物理学会九州支部例会  2022.12  日本物理学会九州支部

     More details

    Event date: 2022.12

    Presentation type:Oral presentation (general)  

    Venue:熊本市  

  • 佐藤壮紀,野澤和生   Ag-In-Yb 準結晶2回軸表面におけるペンタセンの安定吸着サイ トに関する第一原理計算  

    第128回日本物理学会九州支部例会  2022.12  日本物理学会九州支部

     More details

    Event date: 2022.12

    Presentation type:Oral presentation (general)  

    Venue:熊本市  

  • 福山勝也,野澤和生   ニューラルネットワークを用いた準結晶 Ag-In-Yb 表面上の Pb 吸着エネルギーの予測  

    第128回日本物理学会九州支部例会  2022.12  日本物理学会九州支部

     More details

    Event date: 2022.12

    Presentation type:Oral presentation (general)  

    Venue:熊本市  

  • 岩村和哉,大谷友輔,石井靖,野澤和生   酸化した PdZn(111) 表面への H2 O 吸着の第一原理計算  

    日本金属学会2022年秋期講演大会  2022.9  日本金属学会

     More details

    Event date: 2022.9

    Presentation type:Oral presentation (general)  

    Venue:福岡市  

  • 北原 慎平, 原田 太輔, 野澤 和生, 石井 靖   ベイズ最適化を用いたAg-In-Yb準結晶表面のBi原子吸着エネルギー面計算  

    第83回応用物理学会秋季学術講演会  2022.9  応用物理学会

     More details

    Event date: 2022.9

    Presentation type:Oral presentation (general)  

    Venue:仙台市  

  • 佐藤壮紀,野澤和生   DFT計算によるAg-In-Yb準結晶2回軸表面上のペンタセン分子の安定構造  

    日本物理学会2022年秋季大会  2022.9  日本物理学会

     More details

    Event date: 2022.9

    Presentation type:Oral presentation (general)  

    Venue:東京都  

  • Shimpei Kitahara, Daisuke Harada, Kazuki Nozawa and Yasushi Ishii   Application of Bayesian Optimization to calculations of adsorption energy of Bi on i-Ag-In-Yb quasicrystal   International conference

    Aperiodic 2022  2022.6 

     More details

    Event date: 2022.6

    Language:English   Presentation type:Poster presentation  

    Venue:Sapporo  

  • M. Sato, T. Hiroto, Y. Matsushita, K. Nozawa   First-principles study of Pentacene adsorption on the twofold surface of the Ag-In-Yb quasicrystal   International conference

    Aperiodic2022  2022.6 

     More details

    Event date: 2022.6

    Language:English   Presentation type:Poster presentation  

    Venue:Sapporo  

  • 佐藤壮紀, 廣戸孝信 , 松下能孝 , 野澤和生   Tsai 型 Ag-In-Yb 準結晶表面におけるペンタセンの安定吸着構造  

    ハイパーマテリアル第8回領域会議  2022.4 

     More details

    Event date: 2022.4

    Venue:オンライン  

  • 岩村和哉、⼤⾕友輔、⽯井靖、野澤和⽣   酸素原子が吸着したPdZn(111)表面構造の第一原理計算  

    日本金属学会2022年春期講演大会  2022.3  日本金属学会

     More details

    Event date: 2022.3

    Language:Japanese   Presentation type:Poster presentation  

    Venue:オンライン   Country:Japan  

  • 佐藤壮紀, 廣戸孝信, 松下能孝, 野澤和生   準結晶表面上におけるペンタセンの吸着構造に関する第一原理計算  

    日本物理学会第77回年次大会  2022.3  日本物理学会

     More details

    Event date: 2022.3

    Language:Japanese   Presentation type:Poster presentation  

    Venue:岡山大学・岡山理科大学・オンライン   Country:Japan  

  • K. Iwamura, Y. Otani, Y. Ishii, K. Nozawa   Effect of Reaction Intermediates on Methanol Steam Reforming over PdZn   International conference

    Material Research Meeting 2021  2021.12  The Materials Research Society of Japan

     More details

    Event date: 2021.12

    Language:English   Presentation type:Poster presentation  

    Venue:Yokohama   Country:Japan  

  • M. Sato, T. Hiroto, Y. Matsushita, K. Nozawa   DFT Study of Adsorption of Pentacene Molecule on Quasicrystal Surface   International conference

    Material Research Meeting 2021  2021.12  The Materials Research Society of Japan

     More details

    Event date: 2021.12

    Language:English   Presentation type:Poster presentation  

    Venue:Yokohama   Country:Japan  

  • 岩村和哉,大谷友輔,石井靖,野澤和生   酸素原子吸着によるPdZn(111)表面の構造変化の第一原理計算  

    日本物理学会九州支部例会  2021.12  日本物理学会九州支部

     More details

    Event date: 2021.12

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:オンライン  

  • 佐藤壮紀,廣戸孝信,松下能孝,野澤和生   i相Ag-In-Yb準結晶表面におけるペンタセン分子の安定吸着構造の探索  

    日本物理学会九州支部例会  2021.12  日本物理学会九州支部

     More details

    Event date: 2021.12

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:オンライン  

  • 佐藤壮紀,廣戸孝信,松下能孝,野澤和生   準結晶表面におけるペンタセン分子の第一原理計算  

    日本物理学会 2021秋季大会  2021.9  日本物理学会

     More details

    Event date: 2021.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:オンライン  

  • 岩村和哉,大谷友輔,石井靖,野澤和生   メタノール⽔蒸気改質の反応中間体による PdZn 表⾯への影響  

    日本金属学会2021年秋期講演大会  日本金属学会

     More details

    Event date: 2021.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:オンライン  

  • DFT Study of atomic and molecular adsorption on quasicrystal surfaces  

    2021.7 

     More details

    Event date: 2021.7

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  • 大谷友輔, 石井靖, 野澤和生   酸素が吸着したPdZn(111)表面の第一原理計算  

    第126回日本物理学会九州支部例会  日本物理学会九州支部

     More details

    Event date: 2020.12

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:オンライン  

  • 湊駿文, 石井靖, 野澤和生   Ptを微量添加したAl13Fe4の置換サイトに関する第一原理計算  

    第126回日本物理学会九州支部例会 

     More details

    Event date: 2020.12

    Language:Japanese   Presentation type:Oral presentation (general)  

  • 佐藤壮紀, 廣戸孝信, 松下能孝, 野澤和生   準結晶表面のバンド計算におけるクラスタモデルの計算精度  

    第126回日本物理学会九州支部例会 

     More details

    Event date: 2020.12

    Language:Japanese   Presentation type:Oral presentation (general)  

  • 大谷友輔, 石井靖, 野澤和生   PdZn(111)表面の電子構造における吸着酸素の影響  

    第126回触媒討論会 

     More details

    Event date: 2020.9

    Language:Japanese   Presentation type:Poster presentation  

  • 山口孔大朗, 野澤和生   第一原理計算による Ni3 Al(210)表面の Al 選択酸化に関する研究  

    日本金属学会2020年秋期大会 

     More details

    Event date: 2020.9

    Language:Japanese   Presentation type:Oral presentation (general)  

  • 佐藤正紀, 野澤和生   非周期表面におけるクラスタモデルを用いた吸着エネルギーの計算精度  

    日本物理学会2020年秋季大会  日本物理学会

     More details

    Event date: 2020.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:オンライン  

  • 大谷友輔,石井靖,野澤和生   PdZn(111)表面への酸素の吸着   International conference

    第125回触媒討論会  触媒学会

     More details

    Event date: 2020.3

    Language:Japanese   Presentation type:Poster presentation  

    Venue:工学院大学  

  • Origin of crescent-shaped structures of deposited Bi formed on Ag-In-Yb quasicrystal surface   International conference

     More details

    Event date: 2020.3

    Language:Japanese   Presentation type:Oral presentation (general)  

  • Kazuki Nozawa   First-principles study of single-element quasiperiodic ultra-thin film of Bi  

    第24回準結晶研究会 

     More details

    Event date: 2020.2

    Language:Japanese   Presentation type:Oral presentation (general)  

  • Kazuki Nozawa   Theoretical study of single-element quasi-periodic thin films formed on Ag-In-Yb quasicrystal   International conference

    32nd European Crystallographic Meeting 

     More details

    Event date: 2019.8

    Language:English   Presentation type:Oral presentation (general)  

  • Yusuke Otani, Kotaro Yamaguchi, Kazuki Nozawa   Ab-initio study of oxygen adsorption on PdZn(111) surface   International conference

    32nd European Crystallographic Meeting 

     More details

    Event date: 2019.8

    Language:English   Presentation type:Poster presentation  

  • Kotaro Yamaguchi, Kazuki Nozawa   First-principles study?of oxygen adsorption?structure on?Ni3Al(210) surface   International conference

    32nd European Crystallographic Meeting 

     More details

    Event date: 2019.8

    Language:English   Presentation type:Poster presentation  

  • Kazuki Nozawa   Single-Element Quasiperiodic Thin Films Grown On The Five-Fold Surface Of Ternary Icosahedral Quasicrystals   International conference

    International Cenference on Composites/Nano Engineering 

     More details

    Event date: 2019.7

    Language:English   Presentation type:Oral presentation (general)  

  • Kazuki Nozawa   First-principles study of growth of single element quasi-periodic ultra-thin films   Invited International conference

    EMN Amsterdam Meeting 

     More details

    Event date: 2019.6

    Language:English   Presentation type:Oral presentation (invited, special)  

  • 山口孔大朗,蔡安邦,野澤和生   Ni3Al(210)面の酸素吸着構造に関する第一原理計算  

    金属学会2019年春期講演大会 

     More details

    Event date: 2019.3

    Language:Japanese   Presentation type:Oral presentation (general)  

  • 山口孔大朗,野澤和生   Ni3Al(210)面及び(111)面の表面構造に関する第一原理計算  

    日本金属学会2018秋期大会  日本金属学会

     More details

    Event date: 2018.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:東北大学川内キャンパス、仙台国際センター  

  • Kazuki Nozawa, Kenji Makoshi, Yasushi Ishii   First-principles study of Ag adsorption on the five-fold surface of Ag-In-Yb quasicrystal  

    The Physical Society of Japan

     More details

    Event date: 2018.9

    Language:Japanese   Presentation type:Oral presentation (general)  

  • Kazuki Nozawa   Fist Principles Study of Adsorption of Ag on Ag-In-Yb Quasicrystal   International conference

    International Scientific Conference on Engineering and Applied Sciences 2018 

     More details

    Event date: 2018.6

    Language:English   Presentation type:Oral presentation (general)  

  • 野澤和生   Ag-In-Yb 準結晶基板上に形成される Bi 準周期超薄膜の構造  

    第22回準結晶研究会 

     More details

    Event date: 2018.3

    Language:Japanese   Presentation type:Oral presentation (general)  

  • H. R. Sharma, S. Hars, J. A. Smerdon, S. Thorn, A. Al-Mahboob. Smerdon, K. Nozawa, Y. Ishii, R. Tamura, A. P. Tsai, R. McGrath   Surface structure and epitaxy on Ag-In-RE quasicrystals and related periodic approximants   International conference

    13th International Conference on Quasicrystals 

     More details

    Event date: 2016.9

    Language:English   Presentation type:Poster presentation  

  • K. Nozawa, Y. Ishii   Adsorption structure of Bi on the fivefold surface of i-Ag-In-Yb quasicrystal   International conference

    13th International Conference on Quasicrystals 

     More details

    Event date: 2016.9

    Language:English   Presentation type:Poster presentation  

  • H Sharma, J Smerdon, K Nozawa, K Young, T Yadav, V Dhanak, Y Ishii, M Shimoda, A Tsai, R McGrath   Templated quasicrystalline ordering of single elements and molecules   International conference

    23rd Congress and General Assembly of the International Union of Crystallography  International Union of Crystallography

     More details

    Event date: 2014.8

    Language:English   Presentation type:Oral presentation (general)  

    Venue:Montreal, Canada  

  • Kazuki NOZAWA, Yasushi Ishii   Density Functional Study Of Surface Structure Of Complex Intermetallic Compounds Ag-In-Yb and Ag-In-Gd   International conference

    The 22nd International Conference on Composite/Nano Engineering 

     More details

    Event date: 2014.7

    Language:English   Presentation type:Oral presentation (general)  

  • 野澤和生   単元素準結晶の結晶成長(招待講演)  

    東北大学多元物質科学研究所第4回新機能無機物質探索研究センターシンポジウム  東北大学多元物質科学研究所第4回新機能無機物質探索研究センターシンポジウム

     More details

    Event date: 2014.2

    Language:Japanese  

    Venue:宮城  

    研究会

  • Shimoda M., Cui C., Sharma R H., Nozawa K., Ishii Y., Tsai P.A.   Surface Structure of Ag-In-Yb 1/1 Approximant  

    Meeting abstracts of the Physical Society of Japan  2013.8  The Physical Society of Japan (JPS)

     More details

    Event date: 2013.8

    Language:Japanese  

    researchmap

  • Nozawa Kazuki, Tsai An-Pang, Ishii Yasushi   Stability of acute rhombohedra in Cd-based quasicrystals  

    Meeting abstracts of the Physical Society of Japan  2013.8  The Physical Society of Japan (JPS)

     More details

    Event date: 2013.8

    Language:Japanese  

    researchmap

  • Nozawa Kazuki, Ishii Yasushi   27pGF-3 Adsorption structure of Bi on Ag-In-Yb quasicrystal surface  

    Meeting abstracts of the Physical Society of Japan  2012.3  The Physical Society of Japan (JPS)

     More details

    Event date: 2012.3

    Language:Japanese  

    researchmap

  • Kazuki Nozawa   Covalent bonding in Al-Li compounds (invited)   International conference

    The 6th Asian International Workshop on Quasicrystals  The 6th Asian International Workshop on Quasicrystals

     More details

    Event date: 2011.5

    Language:English  

    Venue:ソウル  

    国際学会

▼display all

Awards

  • Best Presentation Award for Young Researchers

    2009.6   The 5th Asian International Workshop on Quasicrystals   Comparative first-principles study for Tsai-type approximant

    野澤 和生

     More details

    Award type:Award from international society, conference, symposium, etc.  Country:Japan

Research Projects

  • Hypermaterials informatics and the search for hidden orders

    Grant number:19H05820  2019.6 - 2024.3

    Japan Society for the Promotion of Science  Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)

      More details

    Grant amount:\89700000 ( Direct Cost: \69000000 、 Indirect Cost:\20700000 )

    researchmap

  • ラネー合金単結晶を用いた選択溶出過程の検証とナノ・バルクハイブリット触媒の創製

    Grant number:18H01783  2018.4 - 2021.3

    日本学術振興会  科学研究費助成事業 基盤研究(B)  基盤研究(B)

    亀岡 聡, 野澤 和生, 蔡 安邦

      More details

    Authorship:Coinvestigator(s)  Grant type:Competitive

    Grant amount:\17680000 ( Direct Cost: \13600000 、 Indirect Cost:\4080000 )

    ラネー金属触媒は、極めて高い触媒能を有するバルク型金属触媒としてよく知られている。その製法は触媒活性金属Xを含むAl基二元ラネー合金(Al-X; X= Ni, Co, Cuなど)からアルカリ水溶液中でAlをリーチング(選択的溶出)させる極めて単純なものであるが、バルク型の金属触媒として実に画期的なものである。しかし、これまでのラネー触媒の多くは単一金属系であるため触媒材料としてその安定性や高機能化の面で限界があり、この分野の触媒研究はあまり進展してこなかった。
    そこで、本研究では、触媒化学と金属材料科学(結晶・構造、組織、腐食特性など)の観点からラネー合金の単結晶を用いて選択溶出過程を検証しそのバルク型金属触媒における特異な活性発現起源を学理的に理解するとともにさらにAl基三元系ラネー合金(Al-X-Y)へ発展させ全く新しいナノ・バルクハイブリット触媒材料を創製することを目的とした。
    本年度は、これまで行ってきたフラックス法を用いた単結晶作製に加え、多結晶体(ただし数μmグレインサイズ)の作製条件も種々検討した。特に、進展した点は、多結晶体であっても熱処理を施すことでグレインサイズをある程度制御(~μm)できることがわかり、単結晶体を用いた場合とほぼ同等の情報が得られることがわかった点である。それにより、試料作製や試料のキャラクタリゼーションがしやすくなった。また、作製した各種試料に対して、CO酸化特性を調べた。

    researchmap

  • 単元素準結晶薄膜の成長機構の解明

    Grant number:18KK0390  2018 - 2020

    日本学術振興会  科学研究費助成事業 国際共同研究加速基金(国際共同研究強化(A))  国際共同研究加速基金(国際共同研究強化(A))

    野澤 和生

      More details

    Grant amount:\13650000 ( Direct Cost: \10500000 、 Indirect Cost:\3150000 )

    本研究では、Ag-In-Yb準結晶5回表面上に形成されるPb, Biなどによる単元素準結晶超薄膜の原子構造と電子構造の解明を目指している。
    走査型電子顕微鏡(STM)を用いた実験によれば、Ag-In-Yb準結晶5回表面に蒸着されたPb, Biは、いずれも初期段階で一辺0.9nm程度の5角形(第1層)を形成し、更に蒸着量を増やすと一辺1.5nm程度の5角形(第2層)を形成する。しかしながら、その詳細には吸着元素依存性がある。本年度は、このPbとBiの第1層、第2層の構造において元素依存性が現れる点を重点的に調べた。
    第一原理計算により、蒸着元素としてBiを用いた場合の第1層の占有サイトがほぼ特定できた。しかしながら、この2つの吸着サイトの表面からの高さは0.04nm異なっており、Tersoff-Hamann法により計算されたSTM像は、実験で得られた像と異なっていた。シミュレーションによれば、2つの5角形の高さの差が0.02nm程度であれば実験のSTM像を再現できることから、実験では観測されていない吸着原子層が存在する可能性が示唆された。このような、STM実験で観測されない原子層が存在する可能性は、本研究の基研究(17K05059)でも示唆されていた。これまでの研究により、吸着の初期段階においてPb, Biは基板準結晶の原子サイトを部分的に占有していると考えられることから、実験で観測されない原子層として、基板準結晶のいくつかの原子サイトを仮定して詳細な吸着構造の分析を行ったところ、基板準結晶の基本構造ブロックである殻状原子クラスタの第5殻の一部が占有された場合に、Bi第1層のSTM像を再現する結果が得られることが分かった。

    researchmap

  • Theoretical study of atomic and electronic structure of single-element quasicrystalline ultra-thin films

    Grant number:17K05059  2017.4 - 2020.3

    Japan Society for the Promotion of Science  Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research (C)  Grant-in-Aid for Scientific Research (C)

    Nozawa Kazuki

      More details

    Grant amount:\4810000 ( Direct Cost: \3700000 、 Indirect Cost:\1110000 )

    We investigated the atomic structure and electronic states of single-element quasi-periodic ultra-thin films formed on the Ag-In-Yb quasicrystal using a non-empirical calculation based on quantum mechanics. Both Pb and Bi form single-element quasi-periodic layers occupying part of atomic sites of the substrate, but scanning tunneling microscopy (STM) had observed that the structures and adsorption sequences of these films were different. We revealed in this study that the reason why Pb and Bi exhibit different structures in the initial stage of the adsorption. We pointed out that some adsorbed atoms which are not detected by STM play a role in the formation of the quasi-periodic films. We reported that a single-element quasi-periodic film of Ag can be formed on the same substrate. We verified the accuracy of a method to determine the stable adsorption structure on aperiodic surfaces within the ordinary band calculation method.

    researchmap

  • Lattice defects (nano-twin) and origin of activity for bulk metallic catalysts

    Grant number:15H02299  2015.4 - 2019.3

    Japan Society for the Promotion of Science  Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research (A)  Grant-in-Aid for Scientific Research (A)

    Tsai Anpang

      More details

    Authorship:Coinvestigator(s)  Grant type:Competitive

    Grant amount:\40170000 ( Direct Cost: \30900000 、 Indirect Cost:\9270000 )

    We have proposed a new mechanism for creation of catalytically active sites in porous Au. The existence of low-coordinated atomic sites on the surface is essential for understanding the catalytic activity of nanostructured Au. Samples of porous Au prepared by leaching Al2Au exhibit high catalytic activity towards CO oxidation. The presence of quite common nano-twins in the fcc lattice of porous Au significantly correlates with the catalytic activity. On the {211} surfaces of porous Au the twin boundaries can form chains of atoms with coordination number CN=6, which is denoted as W-chains. In contrast to the usually considered isolated low-coordinated active sites in Au as the corners of nanoparticles or the kinks on stepped of surfaces the W-chains form long rows of active Au sites. DFT calculations show that on the W-chains O2 chemisorbs and activated.

    researchmap