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The 30th Annual Meeting of MRS-J Program List: Oral

E:Creation and characterization of advanced materials through computer simulations

Entry No Keynote/
Invited
Presentation Date Time to
start
Time to
finish
Award Presentation
Chair :
吉矢 真人(大阪大学)
Masato YOSHIYA (Osaka University)
2549   Invited   E-I9-001 Dec. 9 09:00 09:30 Paradigm shift by large-scale simulation using supercomputer "MASAMUNE-IMR"
 

Momoji KUBO(Tohoku University)

2517     E-O9-002 Dec. 9 09:30 09:45 MD simulation of disproportionation of silicon monoxide using a neural-network potential
 

Ryo KOBAYASHI,Takumi IIZAWA,Tomoyuki TAMURA(Nagoya Institute of Technology)

Chair :
田村 友幸(名古屋工業大学)
Tomoyuki TAMURA (Nagoya Institute of Technology)
2551     E-O9-003 Dec. 9 09:45 10:00 *M Relationships between nucleation and diffusion of vacancies and substitutional elements in δ-γ massive-like transformation of carbon steel by phase-field method
 

Katsuya SHIRAI1),Masato YOSHIYA1,2),Hideyuki YASUDA3)(1)Osaka University,2)Japan Fine Ceramics Center,3)Kyoto University)

2526     E-O9-004 Dec. 9 10:00 10:15 Consideration of descriptor of inter-atomic potential based on artificial neural network
 

Hideki MORI(College of Industrial Technology)

Chair :
森 英喜(産業技術短期大学)
Hideki MORI (College of Industrial Technology)
2413   Invited   E-I9-005 Dec. 9 10:30 11:00 Introducing information science into grain boundary property research
 

Tomoyuki TAMURA,Masayuki KARASUYAMA(Nagoya Institute of Technology)

2547     E-O9-006 Dec. 9 11:00 11:15 *M Phonon transmission across heterogenous chalcogenide interface
 

Yuta HINO1),Wataru SEKIMOTO1),Susumu FUJII2),Masato YOSHIYA1,2),Takafumi ISHIBE1),Yoshiaki NAKAMURA1)(1)Osaka University,2)Japan Fine Ceramics Center)

2066     E-O9-007 Dec. 9 11:15 11:30 *M First-principles XANES simulation for structural defects in Li-Si-O materials
 

Wataru KATAYAMA,Tomoyuki TAMURA,Ryo KOBAYASHI,Shuji OGATA(Nagoya Institute and Technology)

Chair :
小林 亮(名古屋工業大学)
Ryo KOBAYASHI (Nagoya Institute of Technology)
2544     E-O9-008 Dec. 9 13:00 13:15 Band gap engineering and materials informatics based on absolute energy estimation
 

Yoshiyuki KAWAZOE(Tohoku University)

2530     E-O9-009 Dec. 9 13:15 13:30 *M Modelling of lattice constants of the garnet structured compounds using machine learning
 

Masatoshi KUBO1),Mikhail BRIK2),Hai-chau NGUYEN3),Tomoyuki YAMAMOTO1)(1)Waseda University,2)Unicveristy of Tartu,3)University of Engineering and Technology, Vietnam National University, Hanoi)

2075     E-O9-010 Dec. 9 13:30 13:45 Exploration of green-light emitting semiconductors using computational materials database and machine learning
 

Hirotaka AOKI,Akira TAKAHASHI,Yu KUMAGAI,Fumiyasu OBA(Tokyo Institute of Technology)

2518     E-O9-011 Dec. 9 13:45 14:00 Young's modulus prediction model of low elastic modulus titanium alloys with data augmentation using machine learning
 

Atsuya MITANI1),Tokuteru UESUGI1)(1)Osaka Prefecture University)

2253     E-O9-012 Dec. 9 14:00 14:15 Machine-learning based prediction of first-principles XANES spectra
 

Takumi IIZAWA,Tomoyuki TAMURA,Ryo KOBAYASHI,Shuji OGATA(Nagoya Institute of Technology)

Chair :
日沼 洋陽(東京工業大学)
Yoyo HINUMA (Tokyo Institute of Technology)
2362   Invited   E-I9-013 Dec. 9 14:30 15:00 Electronic and magnetic properties of MXenes predicted by ab initio calculation
 

Soungmin BAE1),Yoon-gu KANG2),Mohammad KHAZAEI1),Hannes RAEBIGER1)(1)Yokohama National University,2)Korea Advanced Institute of Science and Technology (KAIST))

2029     E-O9-014 Dec. 9 15:00 15:15 *D Predicting the temperature dependence of properties of CH3NH3PbI3 by DFT/3D-RISM approach.
 

Tomoyasu YOKOYAMA1,2),Satoru OHUCHI1),Taisuke MATSUI1),Yukihiro KANEKO1),Takao SASAGAWA2)(1)Panasonic Corporation,2)Tokyo Institute of Technology)

2545     E-O9-015 Dec. 9 15:15 15:30 *M Effect of dislocation structure on electronic transport in SrTiO3 by ab initio calculations
 

Ryohei NISHIOKA1),Susumu FUJII2),Tatsuya YOKOI3),Masato YOSHIYA1,2)(1)Osaka University,2)Japan Fine Ceramics Center,3)Nagoya University )

2505     E-O9-016 Dec. 9 15:30 15:45 First-principles calculations of thermal barrier coating materials MTaO4 (M = Y, Yb)
 

Craig FISHER,Takafumi OGAWA,Satoshi KITAOKA(Japan Fine Ceramics Center)

Chair :
小野 頌太(岐阜大学)
Shota ONO (Gifu University)
2354   Invited   E-I10-001 Dec. 10 09:00 09:30 Automated generation of tight-binding hamiltonian for ferromagnets and search for transverse thermoelectric materials
 

Takashi KORETSUNE(Tohoku University)

2548     E-O10-002 Dec. 10 09:30 09:45 *M Microscopic mechanisms to reduce thermal conductivity by edge-dislocations in MgO
 

Wataru SEKIMOTO1),Susumu FUJII2),Masato YOSHIYA1,2)(1)Osaka University,2)Japan Fine Ceramics Center)

2361     E-O10-003 Dec. 10 09:45 10:00 *M Calculation of YBa2Cu3O6+δ by density functional theory
 

Noriyuki EGAWA,Soungmin BAE,Koichiro SUGITA,Hannes RAEBIGER(Yokohama National University)

2454     E-O10-004 Dec. 10 10:00 10:15 *G Construction method for low-energy models based on PMT basis function
 

Hirofumi SAKAKIBARA,Takao KOTANI(Tottori University)

Chair :
裵 星閔(横浜国立大学)
Soungmin BAE (Yokohama National University)
2053   Invited   E-I10-005 Dec. 10 10:30 11:00 Structural exploration of perovskites using first-principles lattice-dynamics calculations
 

Yasuhide MOCHIZUKI(Tokyo Institute of Technology)

2534     E-O10-006 Dec. 10 11:00 11:15 *M Influence of additional doping of divalent ions on luminescence of Mn-doped CaAl12O19
 

Musashi SAGAYAMA1),Umar ZAFARI2),Mekhrdod SUBHONI1,2),Mikhail BRIK3),Tomoyuki YAMAMOTO1)(1)Waseda University,2)Academy of Sciences of Rupublic of Tajikistan,3)Unicveristy of Tartu)

2535     E-O10-007 Dec. 10 11:15 11:30 *D Chemical ordering in fluorite-related oxides A2B2O7 (A = Lu3+-La3+, B = Zr4+, Hf4+, Sn4+, and Ti4+)
 

Ushio MATSUMOTO1,2),Takafumi OGAWA1),Satoshi KITAOKA1),Hiroki MORIWAKE1),Isao TANAKA1,2)(1)Japan Fine Ceramics Center,2)Kyoto University)

Chair :
榊原 寛史(鳥取大学)
Hirofumi SAKAKIBARA (Tottori University)
2537     E-O10-008 Dec. 10 13:00 13:15 2D nanostructures for energy storage and catalysis
 

Gour P DAS(Indian Institute of Technology Kharagpur)

2425     E-O10-009 Dec. 10 13:15 13:30 Dynamical stability of 2D simple metals
 

Shota ONO(Gifu University)

2500     E-O10-010 Dec. 10 13:30 13:45 The Roeser-Huber equation and superconductors under high pressure
 

Michael Rudolf KOBLISCHKA1,2),Anjela KOBLISCHKA-VENEVA1,2),Susanne ROTH3),Stefanos FASOULAS3)(1)Shibaura Institute of Technology,2)Saarland University,3)Stuttgart University)

2387     E-O10-011 Dec. 10 13:45 14:00 Hole localization of Sr doped La2CuO4 and its metallic state at high dope-concentration
 

Koichiro SUGITA,Soungmin BAE,Noriyuki EGAWA,Hannes RAEBIGER(Yokohama National University)

2532     E-O10-012 Dec. 10 14:00 14:15 *M Local environment analysis of Mn ions in Mg2TiO4
 

Yuki TOGASHI1),Mekhrdod SUBHONI1,2),Umar ZAFARI2),Mikhail BRIK3),Tomoyuki YAMAMOTO1)(1)Waseda University,2)Academy of Sciences of Rupublic of Tajikistan,3)Unicveristy of Tartu)

Chair :
望月 泰英(東京工業大学)
Yasuhide MOCHIZUKI (Tokyo Institute of Technology)
2013   Invited   E-I10-013 Dec. 10 14:30 15:00 Computational science approach to discovery of exciting active surface sites
 

Yoyo HINUMA(Tokyo Institute of Technology)

2491     E-O10-014 Dec. 10 15:00 15:15 Analysis of crystal structure by spectrum of quotient graph
 

Motonari SAWADA,Takao KOTANI,Hirofumi SAKAKIBARA(Tottori University)

2233     E-O10-015 Dec. 10 15:15 15:30 First-principles study and synthesis of SrZn2N2 for solar absorber
 

Ryosuke KIKUCHI1,2),Koki UENO1),Toru NAKAMURA1),Takahiro KURABUCHI1),Yasushi KANEKO1),Yu KUMAGAI2),Fumiyasu OBA2)(1)Panasonic Corporation,2)Tokyo Institute of Technology)

2223     E-O10-016 Dec. 10 15:30 15:45 Protective effect by adsorption organic molecules on PtCu(111) alloy surfaces
 

Shingo TANAKA1),Junichiro KUGAI2)(1)National Institute of Advanced Industrial Science and Technology (AIST),2)Kobe City College of Technology)