General Session

[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）

+Add all to schedule

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.)

General Session

[G] Simulation of Phase transformations and Data Science

Thu. Mar 19, 2020 1:00 PM - 3:15 PM Rm. D (W241,4th Flr., West Bldg.2)

座長:大野宗一(北海道大学)、小泉雄一郎(大阪大学)

座長時間
13:00～14:00 大野
14:15～15:15 小泉
※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）

+Add all to schedule

1:00 PM - 1:15 PM

[150] Prediction Technique for Microsctuctures of Alloys by First-Principles Phase Field Method

*OHNO Kaoru¹, BHATTACHARYYA Swastibrata², SAHARA Ryoji³, PHAM Thi　Nu¹, KUWAHARA Riichi⁴ (1. Yokohama National University, 2. Birla Institute of Technology & Science, Pilani, 3. National Institute for Materials Science, 4. Dassault Systèmes)

1:15 PM - 1:30 PM

[151] Study of alloying element effects on the microstructure in Ti alloys
using first-principles phase field method

*PHAM Thi　Nu¹, OHNO Kaoru¹, KUWAHARA Ruichi², SAHARA Ryoji³, Bhattacharyya Swastibrata⁴ (1. Yokohama National University, 2. Dassault Systèmes, 3. National Institute for Materials Science, 4. Birla Institute of Technology & Science, Pilani)

1:30 PM - 1:45 PM

[152] Study of Atomic-Diffusive Processes in Crystalline Materials using Phase-Field Crystal Method

*ZHU Chuanqi¹, KOIZUMI Yuichiro¹, PROVATAS Nikolas², OFORI-OPOKU Nana³ (1. Osaka University, 2. McGill University, 3. Canadian Nuclear Laboratories)

1:45 PM - 2:00 PM

[153] Evaluation of equilibrium distribution of hydrogen in Fe-H binary alloys
using electron theory calculation

*ENOKI Masanori¹, OHTANI Hiroshi¹ (1. IMRAM, Tohoku Univ.)

Break （2:00 PM - 2:15 PM）

2:15 PM - 2:30 PM

[154] The machine learning models in molecular dynamic simulation

*YAN LUCHUN^1,2, Enoki Masanori¹, Ohtani Hiroshi¹ (1. IMRAM, Tohoku Univ., 2. USTB)

2:30 PM - 2:45 PM

[155] Development of estimation method for solid/liquid interfacial quantities during solidification of pure metal based on data assimilation

*OKA Yukimi¹, TAKAKI Tomohiro², SHIBUTA Yasushi³, OHNO Munekazu⁴ (1. Hokkaido University, 2. Kyoto Institute of Technology, 3. University of Tokyo, 4. Hokkaido University)

2:45 PM - 3:00 PM

[156] Uncertainty about Parameter Estimation Based on Microstructure Evolution of Spinodal Decomposition in Ternary System

*MATSUURA Yuki¹, TSUKADA Yuhki², KOYAMA Toshiyuki² (1. Nagoya University Graduate School of Engineering (Graduate student), 2. Nagoya University Graduate School of Engineering)

3:00 PM - 3:15 PM

[157] Phase-field simulation of bainitic transformation in heat-affected zone

*Sakashita Shugo¹, Koyama Toshiyuki², Tsukada Yuhki² (1. 名大工（院生）、2. 名大工)

Poster Session

[P] 11.計算科学

Tue. Mar 17, 2020 12:30 PM - 2:30 PM Poster Session (Centennial Hall)

+Add all to schedule

[P23] Exploration of Green-Light Emitting Semiconductors Using Computational Materials Database and Machine Learning

*Aoki Hirotaka¹, Miyamoto Jun¹, Takahashi Akira¹, Kumagai Yu¹, Oba Fumiyasu¹ (1. Laboratory for Materials and Structures, Institute of Innovative Research, Tokyo Institute of Technology)

[P24] Prediction of bonding and density of states using machine learning

*Suzuki Eiki¹, Shibata Kiyou^1,2, Mizoguchi Teruyasu^1,2 (1. School of Engineering, the Univ. of Tokyo, 2. Institute of Industrial Science, the Univ. of Tokyo)

[P25] Machine Learning Workflows for Microstructure Phase Image Analysis in Metallurgy

*Bulgarevich Dmitry　S.¹, 塚本進¹, 糟谷正², 出村雅彦¹, 渡邊誠^1,2 (1. National Institute for Materials Science (NIMS), Japan、2. The University of Tokyo, Japan)

[P26] Order parameter radial distributions during nucleation growth of a model binary alloy

*SUTIPANYA PUWADET¹, ARAI TAKASHI² (1. Material Engineering and Basic Science,Dept. Applied Physics, NDA., 2. Dept.,Applied Physics, NDA.)

[P27] A theoretical investigation of surface potentials and structures for hydroxyapatite in an aqueous solution

*SAITO Tatsushi¹, YOKOI Tatsuya², NODA Yusuke², NAKAMURA Atsutomo^2,3, MATSUNAGA Katsuyuki^2,4 (1. Nagoya Univ., 2. Nagoya Univ., 3. JST, 4. JFCC)

[P28] First-Principles Calculations of Point Defects in YN

*Hayakawa Shusaku¹, Harada Kou¹, Mochizuki Yasuhide¹, Takahashi Akira², Kumagai Yu², Oba Fumiyasu² (1. Laboratory for Materials and Structures, Institute of Innovative Research, Tokyo Institute of Technology, 2. Laboratory for Materials and Structures, Institute of Innovative Research, Tokyo Institute of Technology)

[P29] Microstructual observation of Nb3Sn multifilamentary wires using Cu-Sn-In ternary　bronze
at different heat treatment times

*MITSUI Hiroto¹, Sakurai Akihiko², Koshika Yuki², Ota Yusuke², Tuchiya Taiki⁷, Lee Seungewon⁷, Hishinuma Yoshimitsu³, Kikuchi Akihiro⁴, Taniguchi Hiroyasu⁵, Ikeno Susumu⁶, Matsuda Kenji⁷ (1. University of Toyama, 2. University of Toyama, 3. National Institute for Fusion Sciense, 4. National Institute for Materials Sciense, 5. Osaka Alloying Works,CO.,LTD, 6. Professor emeritus University of Toyama, 7. University of Toyama)

Sessions

11.Computational Science » Computational Science