First-Principles design of bulk nano-structured metals

2014 Fiscal Year Final Research Report

• Project Area: Bulk Nanostructured Metals -New Metallurgy of Novel Structural Materials
• Project/Area Number: 22102003
• Research Category: Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
• Allocation Type: Single-year Grants
• Review Section: Science and Engineering
• Research Institution: Osaka University
• Principal Investigator: OGATA Shigenobu 大阪大学, 基礎工学研究科, 教授 (20273584)
• Co-Investigator(Kenkyū-buntansha): KOHYAMA Masanori 独立行政法人産業技術総合研究所, ユビキタスエネルギー研究部門, 首席研究員 (60344157)
• Co-Investigator(Renkei-kenkyūsha): KIMIZUKA Hajime 大阪大学, 基礎工学研究科, 准教授 (60467511) ; TANAKA Shingo 独立行政法人産業技術総合研究所, ユビキタスエネルギー研究部門, 研究員 (50357448)
• Project Period (FY): 2010-04-01 – 2015-03-31
• Keywords: バルクナノメタル / 機械的特性 / 基礎物性設計 / 第一原理計算 / 分子動力学計算 / マルチスケールモデリング / 粒界 / 転位・拡散

Outline of Final Research Achievements

We figured out underlying universal mechanisms, which dominate the unusual mechanical properties of bulk nanostructured metals, using first principles density functional theory and multiscale atomistic simulation methods. Based on the clarified universal mechanism, we proposed a model that can predictively describe the mechanical properties of bulk nanostructured metals. Moreover, in the model constructing process, we newly obtained details of electronic, atomistic and thermodynamic understandings for individual unit processes that governing the mechanical properties, such as grain boundary decohesion, grain boundary diffusion, grain boundary motion, and dislocation nucleation from grain boundary.

Free Research Field

工学