一般講演

11.Computational Science » Atomistic Structures/Microstructures/Properties/Functions

[G] Atomistic Structures/Microstructures/Properties/Functions

Wed. Sep 15, 2021 9:00 AM - 11:45 AM Rm. F (ZoomRm.F)

Chair:Momoji Kubo

※表示の講演時間には質疑応答時間も含みます。
（質疑応答時間5分、基調講演と招待講演は5～10分）

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9:00 AM - 9:15 AM

[103] First-principles XANES simulation for oxygen-related defects in Li-Si-O amorphous materials

*Wataru Katayama¹, Tomoyuki Tamura², Ryo Kobayashi², Takakazu Hirose³ (1. Nagoya Institute and Technology, 2. Nagoya Institute and Technology, 3. Shin-Etsu Chemical Co., Ltd.)

9:15 AM - 9:30 AM

[104] Effect of B-site mixture in oxygen evolution catalyst ABO₃

*Shinya OSAKI¹, Ikuya YAMADA², Shunsuke YAGI³, Hidekazu IKENO² (1. Osaka prefecture Univ., 2. Osaka prefecture Univ., 3. Tokyo Univ.)

9:30 AM - 9:45 AM

[105] QSGW analysis for excitation of localized Eu ion in substances

*Katsuhiro Suzuki¹, Harutaka Saito¹, Kazunori Sato^1,2, Hirofumi Sakakibara³, Takao Kotani^2,3 (1. Osaka Univ., 2. CSRN-osaka, 3. Tottori Univ.)

9:45 AM - 10:00 AM

[106] Evaporation fields of Fe and Cu on Cu cluster on Fe (001) and Fe step structure using first-principles calculations

*Toshiharu OHNUMA¹ (1. CRIEPI)

break (10:00 AM - 10:30 AM)

10:30 AM - 10:45 AM

[107] Effective cluster interaction of refractory high entropy alloy based on ab initio calculation

*Oono Hiroto¹, Takizawa Satoshi², Miura Seiji² (1. 北大工(院生)、2. 北大工)

10:45 AM - 11:00 AM

[108] Molecular dynamics simulation of nucleation behavior in isothermal solidification of fcc metal

*Daiki HIRAMATSU¹, Munekazu OHNO², Yasushi SHIBUTA³, Tomohiro TAKAKI⁴ (1. Hokkaido Univ., 2. Hokkaido Univ., 3. Univ. of Tokyo, 4. Kyoto Inst. Tech.)

11:00 AM - 11:15 AM

[109] Alloy solidification simulation at diffusive time scale using continuous cluster activation method

*Ryo Yamada¹, Munekazu Ohno¹ (1. Hokkaido University)

11:15 AM - 11:30 AM

[110] Study on Solution Treatment of Aluminum Alloy with Different Elements by Kinetic Monte Carlo simulation method

*JIA ZHAO¹, Kenjiro Sugio, Gen Sasaki (1. 広島大工(院生))

11:30 AM - 11:45 AM

[111] Theoretical calculations of atomic size in Cu-Au and Cu-Ni systems

*Tetsuo MOHRI³, Ying CHEN¹, Toshiaki HORIUCHI² (1. Tohoku University, 2. Hokkaido Univ. Science, 3. Hokkaido University)

Session information