[G] Atomistic Structures/Microstructures/Properties/Functions | 日本金属学会2021年秋期(第169回)講演大会

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Session Details

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 JST
Wed. Sep 15, 2021 12:00 AM - 2:45 AM UTC

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）

9:00 AM - 9:15 AM JST(12:00 AM - 12:15 AM UTC)

[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 JST(12:15 AM - 12:30 AM UTC)

[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 JST(12:30 AM - 12:45 AM UTC)

[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 JST(12:45 AM - 1:00 AM UTC)

[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)

10:00 AM - 10:30 AM JST(1:00 AM - 1:30 AM UTC)

break

10:30 AM - 10:45 AM JST(1:30 AM - 1:45 AM UTC)

[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 JST(1:45 AM - 2:00 AM UTC)

[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 JST(2:00 AM - 2:15 AM UTC)

[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 JST(2:15 AM - 2:30 AM UTC)

[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 JST(2:30 AM - 2:45 AM UTC)

[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)

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