[G] Computational Materials Science

Thu. Mar 19, 2020 9:00 AM - 11:30 AM Rm. D (W241,4th Flr., West Bldg.2)

Chair:Momoji Kubo, Fumiyasu Oba

座長時間
9:00～10:15 久保
10:30～11:30 大場
※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、基調講演と外国人特別講演は5～10分）

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Cancelled

9:00 AM - 9:15 AM

[141] Spin-Orbit Coupling Effects on Band Structures of Compound Semiconductors

*Harada Kou¹, Kuroiwa Yu-ichiro¹, Takahashi Akira¹, Matsushita Yu-ichiro¹, Oba Fumiyasu¹ (1. Laboratory fo Materials and Structures, Tokyo Institute of Technology)

9:15 AM - 9:30 AM

[142] Theoretical Prediction of Polar-Metal Phases in Strained Antiperovskites Using First-Principles Calculations

*MOCHIZUKI Yasuhide¹, KUMAGAI Yu¹, AKAMATSU Hirofumi², OBA Fumiyasu¹ (1. Tokyo. Tech., 2. Kyushu Univ.)

9:30 AM - 9:45 AM

[143] First-principles Study of Stability of Cristobalite Structures in SiO₂

*CHEN Ying¹, TRAN Nguyen-Dung¹, KITAOKA Satoshi², MOHRI Tetsup³ (1. School of Engineering, Tohoku University, 2. JFCC, 3. IMR, Tohoku University)

9:45 AM - 10:00 AM

[fcc] Cluster Variation Calculations of Pair Probabilities in Multicomponent Alloy: Application to the FCC Cr-Fe-Mn-Ni System

*NGUYEN Tien　Quang¹, ESCANO Mary　Clare　Sison², SATO Kazunori¹, SHIBUTANI Yoji¹, OGUCHI Tamio¹, MOHRI Tetsuo³ (1. Osaka University、2. University of Fukui、3. Tohoku University)

10:00 AM - 10:15 AM

[145] Analysis of two-phase region of B2 and L2₁ ordered phases in X-Al-Ti (X: Fe, Co, and Ni) alloys using first-principles cluster variation method

*Yamada Ryo¹, Mohri Tetsuo² (1. Osaka Univ., 2. IMR, Tohoku Univ.)

Break (10:15 AM - 10:30 AM)

10:30 AM - 10:45 AM

[146] The Atomic Modelling Approach for the Oxide of Steel by Grand Canonical Monte Carlo Simulations with the ReaxFF Potential

*Chen Qian¹, Wang Yang¹, Miyazaki Narumasa², Ootani Yusuke², Kubo Momoji² (1. Graduate School of Engineering, Tohoku Univ., 2. Institute for Materials Research, Tohoku Univ.)

10:45 AM - 11:00 AM

[147] Exact Calculation Simplification of Molecular Orbitals

*OBATA Shuuji^1,2 (1. Tokyo Denki Univ., 2. Hatoyama Institute of Science and Technology)

11:00 AM - 11:15 AM

[148] Investigation of cluster formation in the Co-Nb binary system by the Monte Carlo method

*LIU Yuheng¹, Horiuchi Toshiaki², Stein Frank³, Enoki Masanori¹, Ohtani Hiroshi¹ (1. IMRAM, Tohoku Univ., 2. LAM, Hokkaido Univ. of Science, 3. Max-Planck-Institut für Eisenforschung GmbH)

11:15 AM - 11:30 AM

[149] Calculation of Ag-Cu-Sn-Ti alloy phase diagram using CALPHAD method

*LEE HYOBUM¹, IWAOKA HIDEAKI¹, HIROSAWA SHOICHI¹, SUENAGA SEIICHI² (1. Yokohama National Univ., 2. Toshiba Materials Co.)

Session information