Nov. 16 15:45 - 17:45 奇数番号のコアタイム：15:45-16:45 / Core time: 15:45-16:45 偶数番号のコアタイム：16:45-17:45 / Core time: 16:45-17:45 |
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Chair: 田村 友幸（名工大） Tomoyuki TAMURA (NITech) |
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| 15:45-17:45 |
A first principles study on defects in β-Ga2O3 Yunfeng ZHU(Yokohama National University) |
| 15:45-17:45 |
Zeolite framework topologies analyzed using graph theory Craig A. J. FISHER1),Toru WAKIHARA2),Yukichi SASAKI1)(1)Japan Fine Ceramics Center,2)The University of Tokyo) |
| 15:45-17:45 |
Theoretical investigation of solid solubility of rock-salt A(II)B(II)O2 (A, B = Mg, Zn, Cu, Ni, Co) based on the first-principles calculations and special quasirandom structures Eiji MIURA,Yasuhide MOCHIZUKI,Toshihiro ISOBE,Akira NAKAJIMA(Tokyo Institute of Technology) |
| 15:45-17:45 |
Analysis of nonlinearity within a canonical ensemble using a coarse-grained state model Seiru MIYAGAWA,Koretaka YUGE(Kyoto University ) |
| 15:45-17:45 |
Simulation of the effect of microscopic thermal conductivity reduction of dislocations on macroscopic temperature distribution Shintaro ARAKI1),Shintaro IIDA1),Itsuki KANO1),Asuto ISHIBASHI1),Taichi ARAI1),Wataru SEKIMOTO1),Masato YOSHIYA1,2)(1)Osaka University,2)Japan Fine Ceramics Center) |
| 15:45-17:45 |
First-principles study of photocatalytic reaction on titanium dioxide surfaces Ryuhei TANAKA,Tomoyuki TAMURA,Mitsuhiro HONDA,Ryo KOBAYASHI(Nagoya Institute of Technology) |
| 15:45-17:45 |
Modeling of nano-polycrystalline Si for quantifying local coordination environments Hiroki YAMAGUCHI1),Susumu FUJII1,2,3),Masato YOSHIYA1,3)(1)Osaka University,2)Kyushu University,3)Japan Fine Ceramics Center) |
| 15:45-17:45 |
Ionic conductivity and phase stability in alkali-rich antiperovskites: roles of temperature and vacancies Youngkyu KIM1),Susumu FUJII1,2,3),Masato YOSHIYA1,3)(1)Osaka University,2)Kyushu University,3)Japan Fine Ceramics Center) |
| 15:45-17:45 |
Theoretical investigation of phase stability in NASICON AGe2(PO4)3 (A = Li, Na) by first-principles calculations Megumi SUZUKI,Yasuhide MOCHIZUKI,Toshihiro ISOBE,Akira NAKAJIMA(Tokyo Institute of Technology) |
| 15:45-17:45 |
First-principles study of photocatalytic activity of amorphous TiO2 surface Sota TAMURA,Motoyasu Kato,Tomoyuki Tamura,Mitsuhiro Honda(Nagoya Institute of Technology) |
| 15:45-17:45 |
Charge-discharge simulation of SiO anode material for Li-ion batteries Ryoya SHINTAKU1),Tomoyuki TAMURA1),Shogo NOGAMI1),Takakazu HIROSE2)(1)Nagoya Institute of Technology,2)Shin-Etsu Chemical Co., Ltd.) |
| 15:45-17:45 |
Development of DFT simulation of charging for amorphous anode materials using Bayesian optimization Shogo NOGAMI,Ryoya SHINTAKU,Tomoyuki TAMURA,Masayuki KARASUYAMA(Nagoya Institute of Technology) |
| 15:45-17:45 |
Development of high-strength thermoelectric materials using materials informatics Taiyo MACHIMOTO,Tomoyuki TAMURA(Nagoya Institute of Technology) |
| 15:45-17:45 |
Electronic states and optical properties of CH3NH3PbI3 by the first-principles calculation Hikaru YAMAGUCHI1),Masao OBATA1),Takao KOTANI2),Tatsuki ODA1)(1)Kanazawa University,2)Tottori University) |
| 15:45-17:45 |
Prediction of physical properties of garnet-type structured compounds by machine learning Haruki HIRAISHI1),Hai chau NGUYEN2),Mikhail BRIK3),Tomoyuki YAMAMOTO1)(1)Waseda University,2)Vietnam National University, Hanoi,3)University of Tartu) |
| 15:45-17:45 |
Hole localization in Li doped MnO Kazuhiro KUWAHARA,Hannes RAEBIGER(Yokohama National University) |
| 15:45-17:45 |
Defect calculations of spinel ZnRh2O4 using GGA-SCAN Akio FUJII,Hannes RAEBIGER(Yokohama National University) |
| 15:45-17:45 |
Diffusion point cloud method applied to connecting atomic clusters Shota TAKANO1),Takao KOTANI1,2),Kazunori SATO1),Takeshi OOSHIDA2)(1)Osaka University,2)Tottori University) |
| 15:45-17:45 |
Atomistic stress analysis on symmetrical tilt grain boundaries of iron using machine learning potentials Kaito SAITO,Yoshinori SHIIHARA(Toyota Technological Institute) |
| 15:45-17:45 |
Prediction of radiation resistance properties of high entropy alloys using machine learning Zhenglong CHEN,Genki SATO,Tomoyuki YAMAMOTO(Waseda University) |
| 15:45-17:45 |
Derivation of formation enthalpies for systems containing transition metals by the SCAN meta-GGA method Shuji KANAYAMA1),Soungmin BAE2),Hannes RAEBIGER1)(1)Yokohama National University,2)Tohoku University) |
| 15:45-17:45 |
Interactions between interstitial and substitutional elements in BCC Fe from first-principles calculations Tokuteru UESUGI(Osaka Metropolitan University) |
| 15:45-17:45 |
Estimation of the mechanical properties of high entropy alloys using quantum circuit learning Sota OSAKI1),Genki SATO1),Makoto NAKAMURA2),Koichi KIMURA2),Tomoyuki YAMAMOTO1)(1)Waseda University,2)Fujitsu Ltd.) |
| 15:45-17:45 |
First-principles calculations for elucidating crystal structures and stacking fault energies in basal and secondary pyramidal slip systems of Mg-Y alloys Eiki KOSAKAMOTO1),Takao TSUMURAYA1),Shinji ANDO1)(1)Kumamoto University) |
| 15:45-17:45 |
Atomic-level analysis of β-Ti solid/liquid interface movement during additive manufacturing rapid solidification Koichiro KUBOTA1),Taisei IZUTSU1),Susumu FUJII1,2),Masato YOSHIYA1),Takuya ISHIMOTO1),Takayoshi NAKANO1)(1)Osaka University,2)Kyushu University) |
| 15:45-17:45 |
Effects of elemental substitution on the microstructure of β-Ti upon 3D printing Taichi ARAI1),Taisei IZUTSU1),Susumu FUJII1,2),Masato YOSHIYA1),Takuya ISHIMOTO1),Takayoshi NAKANO1)(1)Osaka University,2)Kyushu University) |
| 15:45-17:45 |
Macroscopic organization formation and thermal conduction during rapid solidification of Ti Shunya KATO1),Shintaro ARAKI1),Naoki MATSUKAWA1),Asuto ISHIBASHI1),Taichi ARAI1),Taisei IZUTU1),Mahito YOSHIYA1),Takuya ISHIMOTO1),Takayoshi NAKANO1)(1)Osaka University) |
| 15:45-17:45 |
Surface Bain distortion of silver Shota ONO1),Koharu TAMURA2)(1)Muroran Institute of Technology,2)Gifu University) |
| 15:45-17:45 |
Displacement, stress, and bonding analyses: Stress relaxation events in metallic glasses Jiei TANIGUCHI,Yoshinori Shiihara(Toyota Technological Institute) |
| 15:45-17:45 |
First-principles study of phase stability of Li17Sn4-xSix alloys based on the cluster expansion method Yuki YATAKE1),Fumiaki KURODA2),Takao TSUMURAYA1)(1)Kumamoto University,2)Tsukuba University) |