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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 YBa₂Cu₃O_6+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)