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The 31st Annual Meeting of MRS-J Program List: Oral

C:Creation and characterization of advanced materials through computer simulations

Entry No Keynote/
Invited		 Presentation Date Time to
start		 Time to
finish		 Award Presentation
Dec. 13
9:30 - 12:00
Online
Chair :
田村 友幸 (名古屋工業大学)
Tomoyuki TAMURA (Nagoya Institute of Technology)
2171   Invited   C-I13-001 Dec. 13 09:30 10:00 Predicting structures and properties of organic-inorganic hybrid materials by first-principle calculations
 

Tomoyasu YOKOYAMA1,2),Satoru OHUCHI1),Taisuke MATSUI1),Yukihiro KANEKO1),Takao SASAGAWA2)(1)Panasonic Corporation,2)Tokyo Institute of Technology)
2032     C-O13-002 Dec. 13 10:00 10:15 Generating reasonable interface models based on charge density distribution
 

Yoyo HINUMA1),Ichigaku TAKIGAWA2,3),Masanori KOHYAMA1),Shingo TANAKA1)(1)AIST,2)RIKEN,3)Hokkaido University)
2520     C-O13-003 Dec. 13 10:15 10:30 *M QSGW analysis for excited states and model construction of 3d transition metal ions in Al2O3
 

Harutaka SAITO1),Katsuhiro SUZUKI1),Kazunori SATO1,2),Hirofumi SAKAKIBARA3),Takao KOTANI2,3)(1)Graduate School of Engineering, Osaka University,2)Center for Spintronics Research Network, Osaka University,3)Graduate School of Engineering, Tottori University)
   Coffee break Dec. 13 10:30 11:00
Chair :
横山 智康 (パナソニック株式会社/東京工業大学)
Tomoyasu YOKOYAMA (Panasonic Corporation/Tokyo Institute of Technology)
2174   Invited   C-I13-004 Dec. 13 11:00 11:30 Surface as a Playground for Exploring Physical Phenomena and a Foundation for Realizing Designer Materials: Hydrogen-Surface Reaction, a Case Study
 

Wilson Agerico DIÑO1,2)(1)Dept. of Applied Phyisics, Osaka University,2)Center for Atomic and Molecular Technologies, Osaka University)
2389     C-O13-005 Dec. 13 11:30 11:45 *M First-principles ELNES simulation for amorphous surface of TiO2 photocatalyst
 

Motoyasu KATO,Tomoyuki TAMURA,Mitsuhiro HONDA(Nagoya Institute of Technology)
2258     C-O13-006 Dec. 13 11:45 12:00 Development of an imaginary-time evolution method on a quantum computer
 

Yu-ichiro MATSUSHITA1,2),Hirofumi NISHI1,2),Taichi KOSUGI1,2)(1)Tokyo Institute of Technology,2)Quemix Inc.)
Dec. 13
13:00 - 18:00
Online
Chair :
小谷 岳生 (鳥取大学)
Takao KOTANI (Tottori University)
2170   Invited   C-I13-007 Dec. 13 13:00 13:30 Machine learning for large-scale ab initio simulations with orbital-free DFT
 

Sergei MANZHOS,Manabu IHARA(Tokyo Institute of Technology)
2181     C-O13-008 Dec. 13 13:30 13:45 Adaptive sampling method for high-throughput virtual screening
 

Akira TAKAHASHI,Yu KUMAGAI,Hirotaka AOKI,Fumiyasu OBA(Tokyo Institute of Technology)
2382     C-O13-009 Dec. 13 13:45 14:00 *M Prediction and physical interpretation of first-principles XANES spectra
 

Haruki HIRAI,Tomoyuki TAMURA,Masayuki KARASUYAMA,Ryo KOBAYASHI(Nagoya Institute of Technology)
2197     C-O13-010 Dec. 13 14:00 14:15 *M First-principles XANES simulation for oxygen-related defects in Li-Si-O materials
 

Wataru KATAYAMA1),Tomoyuki TAMURA1),Ryo KOBAYASI1),Takakazu HIROSE2)(1)Nagoya Institute of Technology,2)Shin-Etsu Chemical Co., Ltd.)
   Coffee Break Dec. 13 14:15 14:45
Chair :
田中 真悟 (産業技術総合研究所)
Shingo TANAKA (National Institute of Advanced Industrial Science and Technology)
2507     C-O13-011 Dec. 13 14:45 15:00 Your Unit Cell is Really the Unit？
 

Hiroshi MIZUSEKI1),Yoshiyuki KAWAZOE2),Jessiel GUERIBA3),Melvin John F. EMPIZO3),Nobuhiko SARUKURA3),Kazuhiro OHKAWA4)(1)Korea Institute of Science and Technology,2)Tohoku University,3)Osaka University,4)King Abdullah University of Science and Technology)
2522     C-O13-012 Dec. 13 15:00 15:15 Metal hydrides and the quest for room-temperature superconductivity
 

Michael Rudolf KOBLISCHKA(Shibaura Institute of Technology)
2213     C-O13-013 Dec. 13 15:15 15:30 Thermodynamics for Nonlinearity in Canonical Ensemble
 

Koretaka YUGE(Kyoto University)
2024     C-O13-014 Dec. 13 15:30 15:45 *M Nonlinearity in Canonical Average Revisited from Tropical Geometry
 

Subaru SUGIE,Koretaka YUGE(Graduate School of Engineering and Faculty of Engineering, Kyoto University)
2464     C-O13-015 Dec. 13 15:45 16:00 *M Pressure-induced structural transition in GeO2 glass investigated using neural network potential molecular dynamics based on van der Waals density functional
 

Kenta MATSUTANI1),Shusuke KASAMATSU2),Takeshi USUKI2)(1)Dept. of Sci. Yamagata University,2)Yamgata University)
   Coffee Break Dec. 13 16:00 16:30
Chair :
弓削 是貴 (京都大学)
Koretaka YUGE (Kyoto University)
2316   Invited   C-I13-016 Dec. 13 16:30 17:00 First-principles-based statistical thermodynamics simulation of ion distributions in multicomponent oxide bulk and interface systems
 

Shusuke KASAMATSU(Yamagata University)
2446     C-O13-017 Dec. 13 17:00 17:15 *M Molecular dynamics analysis on grain boundary resistance of perovskite-type solid-state electrolytes
 

Kento ISHIDA,Ryo KOBAYASHI(Nagoya Institute of Technology)
2211     C-O13-018 Dec. 13 17:15 17:30 Molecular dynamics analysis on Li-ion flux at grain boundaries in a solid-state electrolyte
 

Ryo KOBAYASHI1),Koki NAKANO1),Masanobu NAKAYAMA1,2)(1)Nagoya Institute of Technology,2)Kyoto University)
Dec. 14
9:30 - 12:00
Online
Chair :
フィッシャー クレイグ (一般財団法人ファインセラミックスセンター)
Craig FISHER (Japan Fine Ceramics Center)
2448   Invited   C-I14-001 Dec. 14 09:30 10:00 Deep Learning for Automated Microstructural and Fractographic Analysis in Metallic Materials
 

Tokuteru UESUGI(Graduate School of Humanities and Sustainable System Sciences, Osaka Prefecture University)
2012     C-O14-002 Dec. 14 10:00 10:15 Computational search of 2D ordered alloys
 

Shota ONO(Gifu University)
2343     C-O14-003 Dec. 14 10:15 10:30 *M Solidification and Mechanism of β-Ti by Molecular Dynamics
 

Taisei IZUTSU1),Susumu FUJII1,2),Masato YOSHIYA1,2),Takuya Ishimoto1),Takayoshi Nakano1)(1)Graduate School of Engineering, Osaka University,2)Japan Fine Ceramics Center)
   Coffee Break Dec. 14 10:30 11:00
Chair :
上杉 徳照 (大阪府立大学)
Tokuteru UESUGI (Osaka Prefecture University)
2380     C-O14-004 Dec. 14 11:00 11:15 *M Analysis of Thermodynamic Factors in Martensitic Transformation of Carbon Steel by Phase-Field Modeling
 

Yuhei HASHIMOTO1),Susumu FUJII1,2),Masato YOSHIYA1,2),Naoki Maruyama3),Masaaki Sugiyama3)(1)Division of MateriaGraduate School of Engineering, Osaka University,2)NanostructuresResearch Laboratory, Japan Fine Ceramics Center,3)Nippon Steel Research Alliance Laboratories, Graduate School of Engineering, Osaka University)
2168     C-O14-005 Dec. 14 11:15 11:30 A Molecular Dynamics Study of Structural Disorder in (Li,La)NbO3 Solid Electrolytes
 

Craig FISHER1),Hiroki MORIWAKE1),Yuichi IKUHARA1,2)(1)Japan Fine Ceramics Center,2)The University of Tokyo)
2486     C-O14-006 Dec. 14 11:30 11:45 *M Stress-induced olivine-spinel transformation: a molecular dynamics study
 

Eito DATE,Ryo KOBAYASHI(Nagoya Institute of Technology)
2405     C-O14-007 Dec. 14 11:45 12:00 *M Mechanism of Phonon Transport in the vicinity of Dislocations by Perturbed Molecular Dynamics
 

Wataru SEKIMOTO1),Susumu FUJII1,2),Masato YOSHIYA1,2)(1)Graduate School of Engineering, Osaka University,2)Japan Fine Ceramics Center)