Predictive atomistic and electronic modeling of stress corrosion phenomena of materials

2015 Fiscal Year Final Research Report

• Project/Area Number: 25630013
• Research Category: Grant-in-Aid for Challenging Exploratory Research
• Allocation Type: Multi-year Fund
• Research Field: Materials/Mechanics of materials
• 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): KIMIZUKA HAJIME 大阪大学, 基礎工学研究科, 准教授 (60467511) ; WAKEDA MASATO 大阪大学, 基礎工学研究科, 助教 (00550203)
• Project Period (FY): 2013-04-01 – 2016-03-31
• Keywords: 腐食 / 電子論 / 原子論 / 応力 / モデリング

Outline of Final Research Achievements

We developed modeling methods for studying atomistic details of the corrosion behavior of materials under finite stress condition. We achieved the following three objectives; (1) Demonstrate the impurity diffusion processes at surface and planner defects in materials using atomistic modeling with acceleration techniques, (2) Proposing the hydrogen induced cracking mechanism in iron using molecular dynamics simulation, (3) Clarifying the change of mechanical properties of nano-sized wire due to surface and grain boundary oxidation using molecular dynamics simulations.

Free Research Field

計算材料科学、計算力学