計算機支援による材料設計

1989 Fiscal Year Annual Research Report

• Project/Area Number: 01302053
• Research Institution: Nagoya University
• Principal Investigator: 堂山 昌男 名古屋大学, 工学部, 教授 (40010748)
• Co-Investigator(Kenkyū-buntansha): 湯川 夏夫 豊橋技術科学大学, 工学部, 教授 (00023036) ; 鈴木 朝夫 東京工業大学, 工学部, 教授 (80016782) ; 石野 栞 東京大学, 工学部, 教授 (70010733) ; 田中 實 東北大学, 工学部, 教授 (80005248) ; 西沢 泰二 東北大学, 工学部, 教授 (60005212)
• Keywords: 計算機 / 材料設計 / 人工知能 / デ-タベ-ス

Research Abstract

エレクトロニクス、バイオテクノロジ-と共に材料は先端材料の三大柱の一つである。技術が行き着くところまで発展した終極において、最後の決め手となるのは材料で、材料が最終的に技術が成功するかどうかの鍵を握っている場合が多い。最近の傾向として金属材料、無機材料、半導体、有機材料というような縦割りの分類ではなく、すべての材料に共通する指針のもとに材料設計が行われる気運になってきている。また、最近の計算機の発展により、第一原理から種々の材料設計の計算も行われ、現象論的デ-タを取入れた材料設計および計算機シミュレ-ションなどがある。
本研究では材料全分野の日本の研究者が集まり、緊密な協力のもとに、2月に三河三谷に全員集まり、2泊3日間材料設計に関する研究連絡、討論を行った。これらの討論の研究成果および研究成果報告、を印刷、広く配布した。金属材料、半導体材料、無機材料、有機材料、複合材料について、材料設計の成功例につき検討した。この中でもとくに金属材料としてはアモルファス、液体材料、金属間化合物、Ni基耐熱合金、磁性合金および一般合金を取扱う。セラミックス材料、高温超伝導材料、半導体、環境に対する性質として、特に照射に対する性質も取扱った。このほか材料のデ-タベ-ス、ガラス設計の人工知能についての発表、討論を徹底的に行った。
鈴木(東工大)は金属間化合物準結晶の臨界せん断応力の計算を行った。また日本金属学会「計算機による材料設計研究会」とも連絡をとり、相互間の討論を行った。1990年東京において「コンピュ-タによる材料科学工学への応用」国際会議を開催する予定である。

Research Products

• [Publications] 矢川元基: "計算力学への知識工学利用" 日本機械学会誌. 92. 25-30 (1989)
• [Publications] 吉村忍: "構造設計のためのオブジェクト指向型エキスパ-トシステムの開発-第2報" 日本鋼構造協会 構造工学における数値解析シンポジウム論文集. 13. 11-16 (1989)
• [Publications] 矢川元基: "あいまい知識処理手法による3次元自動要素分割" 日本鋼構造協会 構造工学における数値解析シンポジウム論文集. 13. 53-58 (1989)
• [Publications] S.Iwata: "How to utilize sophisticated information on engineering materials by the help of computers" Workshop on Complex Data Management by Parallel and Visual Computing. (1989)
• [Publications] K.Masuda-Jindo: "Electronic theory for solid-solution hardening and softening of dilute Al-based alloys:Elastic-moduli enhancement of Al-Li alloys" Physical Review B. 39. 7509-7516 (1989)
• [Publications] Makoto Kikuchi: "Solubility of Nitrogen in Austenitic Stainless Steels" Proceedings of International Conference on Higy Nitrogen Steels,ed.J.Foct and A.Hendry The Institute of Metals. 63-74 (1989)
• [Publications] K.Kimura: "Calculation of the Energies of Core Structures of 1/2 111 Screw Dislocation in BCC Mo by Tight-Binding Recursion Method" Philosophical Magazine. 60A. 667-679 (1989)
• [Publications] K.Masuda-Jindo: "Application of Tight Binding Recursion Method to Lattice Defects in Metals and Alloys" Proceedings of International Conference on Atomistic Modeling of Materials(Prenum Press). 389-400 (1989)
• [Publications] K.Masuda-Jindo: "First Principle Theoretical Calculations on Elastic Moduli Enhancement of Al-Li Alloys" 5th International Al-Li Conference,Williamsburg. 789-798 (1989)
• [Publications] K.Masuda-Jindo: "Atomic and Electronic Structure of Cracks in Silicon" 3rd International Conference on Fundamentals of Fracture,Irsee,West Germany. 5-6 (1989)
• [Publications] I.Okada: "Calculation of the Formation and Migration Energies for a Vacancy in Anthracene Crystals" Journal of Physics,Condensed matter. 1. 3555-3564 (1989)
• [Publications] 桑原守: "コ-ルド・クル-シブルの周方向分布を考慮した電磁場分布" 材料とプロセス. 2. 1350 (1989)
• [Publications] M.Hosomi: "Deformation of intermetallic compounds TiAl and Al_3Ti" Proceedings of lst Japan International SAMPE Symposium. 123-123 (1989)
• [Publications] M.Yamaguchi: "Plastic deformation of intermetallic compounds TiAl and Al_3Ti" "High Temperature Aluminides and Intermetallics",TMS. (1989)
• [Publications] E.Kuramoto: "Positron Annihilation Lifetime Measurement of Pure Iron Irradiated by Fission and Fusion Neutrons" Proceedings of Japan Academy. 65. 116-119 (1989)
• [Publications] 蔵元英一: "高温超伝導体YBa_2Cu_3O_<7-x>中の欠陥の陽電子消滅測定" 九州大学応用力学研究所所報. 68. 273-278 (1989)
• [Publications] 蔵元英一: "Finnis-Sinclairポテンシャルを用いたモリブデン中の欠陥の計算機シミュレ-ション" 九州大学総合理工学研究科報告. 11. 21-25 (1989)
• [Publications] K.Makii: "Understanding of the Irradiation Softening in BCC Metals from the Viewpoint of the Direct Interaction between a Screw Dislocation and Interstitial Atoms under Stress" Materials Trans.JIM. 30. 505-515 (1989)
• [Publications] 安川雅啓: "KeV重水素イオンによるNiの照射損傷" 九州大学応用力学研究所所報. 68. 329-348 (1989)
• [Publications] Y.Taji: "Molecular-dynamical calculations of irradiation-produced point defects in bcc metals" Rhysical Review B. 39. 6381-6387 (1989)
• [Publications] M.Matsui: "Magnetic Ordering in Superconducting YB_2(Cu_<1-x>Fe_x)_3O_y Oxide" Journal of Nuclear Materials. 170. 211-216 (1990)
• [Publications] H.Ito: "Preparation of Higy Tc Phase of Bi-Sr-Ca-Cu-O by the Addition of Ca_2PbO_4" Preparation of High Tc Phase of Bi-Sr-Ca-Cu-O by Proceedings of 2nd International Symposium on Superconductivity,Tsukuba,1989. (1990)
• [Publications] M.Doyama: "Magnetic Phase Diagram of YBa_2(Cu_<1-x>Fe_x)_3O_y and YBa_2(Cu_<1-x>Co_x)_3O_y" Proceedings of International Conference of MRS,Boston,1989. (1990)
• [Publications] B.Sundman: "Implementation of the Cluster Variation Method in the Framework of a General Thermodynamic Databank" Zeitsohrift Metallkunde. (1990)
• [Publications] T.Mohri: "First-Principles Calculation of Ll_0-Disorder Transition Temperature for Au-Pb Alloy" Materials Trans.JIM. (1990)
• [Publications] A.Fukumura: "Time Development of Binary Collision Approximation Code" Journal of Nuclear Materials. (1990)
• [Publications] S.Iwata: "Materials Data Systems for Materials Design" 12th International CODATA Conference,Columbus,1990. 1990.
• [Publications] S.Iwata: "MaterialsData Systems for Nuclear Fuelds" 12th International CODATA Conference,Columbus,1990. (1990)
• [Publications] S.Iwata: "Materials Data Networks for Development of Advanced Nuclear Materials" 12th International CODATA Conference,Columbus,1990. 1990.
• [Publications] S.Iwata: "Materials Data System for Superconducting Materials" 12th International CODATA Conference,Columbus,1990. 1990.
• [Publications] Minoru Tanaka: "Molecular Dynamics Study of Rapidly Quenched QCP" Proceedings of the XXIV Yamada Conference on Strongly Coupled Plasma Physics:Ed.S.Ichimaru. (1990)
• [Publications] T.Ashino: "Tools for Materials Data System" 12th International CODATA Conference,Columbus. (1990)
• [Publications] S.Iwata: "Materials Database for Materials Design" Proceedings of ICFRM-4(J.Nucl.Materials to be published). (1990)
• [Publications] Y.Ishida: "Structure of Interfaces in Ceramics and the Properties" Japanese Journal of Applied Physics. (1990)
• [Publications] M.Kikuchi: "Mechanism of Widmanstatten Plate Formation in Chromium-Rich Cr-Ni Alloys" Acta Metallurgica. 38. 165-171 (1990)
• [Publications] K.Masuda-Jindo: "Calculation of Defect States in Semiconductor Crystal by Recursion Method" Physical Review B. 41. (1990)
• [Publications] K.Ohashi: "Theoretical Analysis of the Damping of a Vibrating Dislocation in Translational Motion" Philosophical Magazine.
• [Publications] Y.H.Ohashi: "Thermal Activation Motion of Dislocation" Journal of Physical Society of Japan.
• [Publications] K.Kojima: "Low Temperature Deformation of Anthracene Crystals" Philosophical Magazine A. (1990)
• [Publications] M.Morinaga: "Electronic Effect on the Ductility of Alloyed TiAl Compound" Acta Metallurgica. 38. 25-30 (1990)
• [Publications] 森永正彦: "アルミニウムおよびチタンアルミナイド中の合金元素の電子状態と材料特性" 軽金属. 40. 56-63 (1990)
• [Publications] M.Kuwabara: "The Influences of Design Parameters on Electro-magnetic Field around an Induction Cold Crucible" Proc.lst European East-West Symo.on Materials and Processes. June 10-18. (1990)
• [Publications] M.Kuwabara: "Theoretical Analysis of Electromagnetic Field of Induction Cold Crucible Taking Account of Azimuthal Distribution" Proceeding of 6th Int.Iron and Steel Congress. Oct.21-26. (1990)
• [Publications] T.Fujiwara: "Deformation of polysynthetically twinned crystals of TiAl with a nearly stoichiometric composition" Philosophical Magazine A. (1990)
• [Publications] S.R.Nishitani: "Cold-rolling of Ti-rich TiAl polysynthetically twined crystals" Journal of Materials Research. 5. (1990)
• [Publications] 朱金東: "加圧凝固させたAl-4.5%Cu合金鋳塊のミクロポロシティ" 鋳物. 62. 96-100 (1990)
• [Publications] J.H.Xu: "Phase Stability and Magnetism of Ni_3Al" Physical Review B. 41. (1990)
• [Publications] T.Oguchi: "Electronic Structure of Li Impurities in ZnSe" MRS Symposium Proceedings.
• [Publications] M.Doyama: "Computer Simulation of the Deformation of Small Crystals" Materials Science Forum. 37. 77-86 (1989)
• [Publications] M.Doi: "Mossbauer Effect of Nd_2(Fe_<1-x>M_x)_<14>B(M=V,Mn,Pt.Ga)" Proceedings of the 10th International Workshop on Rare Earth Magnets,1989,Kyoto. 559-568 (1989)
• [Publications] K.Terakura: "AB Initiocalculation of Phase Stability of Noble-Metal Alloys" Materials Science Forum. 37. 39-48 (1989)
• [Publications] 毛利哲雄: "合金平衡状態図の第一原理計算" 日本金属学会報. 28. 268-276 (1989)
• [Publications] S.Takizawa: "Electronic theory for phase stability of nine AB binary alloys,with A=Ni,Pd or Pt and B=Cu,Ag or Au" Physical Review B. 39. 5792-5797 (1989)
• [Publications] T.Mohri: "Nonempirical calculation of III-V Ternary Semiconductor Phase Diagram" Japanese Journal of Applied Physics. 28. 1312-1319 (1989)
• [Publications] H.Ohtani: "Calculation of the Fe-C-Nb Ternary Phase Diagram" CALPHAD. 13. 183-204 (1989)
• [Publications] K.Ishida: "Miscibility Gaps in the GaP-InP,GaP-GaSb,InP-InSb and InAs-InSb Systems" Journal of the Less-Common Metals. 155. 193-206 (1989)
• [Publications] K.Ishida: "Base for Calculating Phase Diagrams of III-V Alloy Semiconductors" Journal of Crystal Growth. 98. 140-147 (1989)
• [Publications] T.Aizawa: "Direct Ball-Element Method for Simulation of Mechanical Behaviors of the Ceramic and Metal Powders" Proceedings of Advances in Plasticity. 7-10 (1989)
• [Publications] T.Aizawa: "On a Wire-Forming of Ceramics by the Controlled Fracture Forming Process" Proceedings of lst Japan International SAMPE Symposium. 781-786 (1989)
• [Publications] T.Aizawa: "Impact Consolidation and Compaction of Powder/Granular Materials,Symposium on Computational Techniques for Contact,Impact,Penetration and Perforation of Solids" llth ASME Winter Annual Meeting. H00540. 121-128 (1989)
• [Publications] 岩田修一: "マテリアルデ-タベ-ス-金属材料" 日刊工業新聞社, (1990)
• [Publications] 大橋一利 編: "詳解 演習材料科学" 海文堂出版, (1990)
• [Publications] 山本良一編: "シリコンの計算物理と計算化学" 海文堂出版, (1990)