Nov. 16 9:30 - 11:20 産貿ビル B102 Industry & Trade Center B102 |
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Chair: フィッシャー クレイグ (JFCC) Craig FISHER (JFCC) |
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| 09:30-10:00 |
Thermal equilibrium concentrations of point defects in crystalline solids based on first-principles calculations Takafumi OGAWA,Ayako TAGUCHI,Craig A. J. FISHER,Hiroki MORIWAKE,Akihide KUWABARA(Japan Fine Ceramics Center) |
| 10:00-10:15 |
First-principles calculations of defect formation energies in Cu2Sn1-xGexS3 Keita KATO1),Kunihiko YAMAUCHI2),Ayaka KANAI1),Kunihiko TANAKA1),Tomoki YAMASHITA1)(1)Nagaoka University of Technology,2)Osaka University) |
| 10:15-10:30 |
Prediction of oxygen vacancy formation energies with crystal graph neural networks Chisa SHIBUI,Shin KIYOHARA,Yu KUMAGAI(Tohoku University) |
Chair: 日沼 洋陽（産総研） Yoyo HINUMA (AIST) |
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| 10:30-10:45 |
Crystal structure prediction of LixCa1-xCl2-x using an evolutionary algorithm and cluster expansion Shin YAMAI1),Ren OTA1),Futoshi UTSUNO2),Tsuyoshi HONMA1),Tomoki YAMASHITA1)(1)Nagaoka University of Technology,2)Idemitsu Kosan Co., Ltd.) |
| 10:45-11:00 |
Influence of constituent ions on activation energy of proton conductivity in spinel compounds Yoshida SHOTARO1),Susumu FUJII1,2,3),Masato YOSHIYA1,3)(1)Osaka University,2)Kyushu University,3)Japan Fine Ceramics Center) |
| 11:00-11:15 |
First-principles calculations for the formation energy of the solid solutions and the activation energy of oxygen diffusion in trivalent cations doped CeO2 Ko SATO1),Yasuhide MOCHIZUKI1),Soungmin BAE2),Toshihiro ISOBE1),Akira NAKAJIMA1)(1)Tokyo Institute of Technology,2)Tohoku University) |
Chair: 野田 祐輔（九州工業大学） Yusuke NODA (Kyutech) |
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Chair: 田村 友幸（名工大） Tomoyuki TAMURA (NITech) |
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Nov. 16 13:30 - 15:30 産貿ビル B102 Industry & Trade Center B102 |
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| 13:30-14:00 |
Integrating computational approaches for evaluating macroscopic materials properties based on heterogeneous microstructures Ikumu WATANABE(National Institute of Materials Science) |
| 14:00-14:15 |
Molecular dynamics study of a-Al2O3/GaN interface using machine learning force field Koki SATO1),Mutsunori UENUMA2),Ryousuke JINNOUCHI1),Ryoji ASAHI1)(1)Nagoya University,2)AIST) |
| 14:15-14:30 |
Understanding hydrogen behaviors in silicon grain boundaries using first-principles calculations Ibuki MIYAMOTO,Shin KIYOHARA,Soungmin BAE,Yu KUMAGAI(Tohoku University) |
| 14:30-14:45 | コーヒーブレイク Coffee break |
| 14:45-15:00 |
Mechanistic analysis of improved oxygen storage capacity in Sr3Fe2-xNixO7-δ Tadashi OTA1),Yoshitada MORIKAWA1)(1)Osaka University) |
| 15:00-15:15 |
Hearing atoms hopping in a crystalline ionic conductor Yoyo HINUMA(AIST) |
| 15:15-15:30 |
Numerically identified relationship between ionic current and microscopic structure in kinetic Monte Carlo simulations Ai KOIZUMI1),Ryo TAMURA1,2),Tomofumi TADA3)(1)National Institute for Materials Science,2)The University of Tokyo,3)Kyushu University) |