Atomistic to microstructural multiscale calculations in alloys

2017 Fiscal Year Final Research Report

• Project/Area Number: 15K14103
• Research Category: Grant-in-Aid for Challenging Exploratory Research
• Allocation Type: Multi-year Fund
• Research Field: Physical properties of metals/Metal-base materials
• Research Institution: Tohoku University
• Principal Investigator: Mohri Tetsuo 東北大学, 金属材料研究所, 特任教授 (20182157)
• Project Period (FY): 2015-04-01 – 2018-03-31
• Keywords: マルチスケール計算

Outline of Final Research Achievements

Multiscale calculations are attempted for Fe-based alloys. We start with first-principles electronic structure calculations and Cluster Variation Method to evaluate energy and entropy in the atomistic scale, respectively. Then, by employing coarse graining operation, we derived Ginzburg-Landau type free energy to be combined with Phase Field Method. The anisotropic feature of simulated microstructure is ascribed to the atomic interaction energies. In addition to such phase transformation studies, atomistic origin of macroscopically observed ductile-brittle behavior is investigated. The emergence of magneto-volume effect combined with atomistic ordering explain the transition between ductile and brittle behavior. Finally, in order to facilitate atomistic calculations, we developed a new numerical scheme for Cluster Expansion Method.

Free Research Field

計算材料科学、材料数理学