An atomistic study of early stage mechanism of solid-solid phase transformation in Titanium

2022 Fiscal Year Final Research Report

• Project/Area Number: 20K05069
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Review Section: Basic Section 26010:Metallic material properties-related
• Research Institution: National Institute for Materials Science
• Principal Investigator: Wakeda Masato 国立研究開発法人物質・材料研究機構, 構造材料研究拠点, 主任研究員 (00550203)
• Project Period (FY): 2020-04-01 – 2023-03-31
• Keywords: Ti / 相変態 / 分子動力学法

Outline of Final Research Achievements

In this study, factors affecting the initial process of solid-solid phase transformation were investigated by using molecular dynamics techniques, which can directly treat individual atomic motion. I obtained knowledge on effects of external factors such as temperature and pressure as well as internal factors related to microstructures. I also worked on an atomistic simulation framework, such as a method for the accurate evaluation of forces and energies, which is useful for the quantitative analysis of the initial mechanism of solid-solid phase transformations. A method for evaluating the energetic stability of each phase under finite temperature and pressure was also worked on. Based on these studies, I obtained atomistic-scale knowledge and computational methods, which are useful for the elucidation of the initial mechanism of solid-solid phase transformation.

Free Research Field

計算材料力学

Academic Significance and Societal Importance of the Research Achievements

本課題では構造相変態の初期過程を評価する枠組みの開発にも取り組んだ．構造相変態が重要となる現象として，金属材料だけでも相材料組織形成や材料変形などがあり，原子論解析による調査が十分におこなわれていない材料種や現象についても本解析枠組みの応用先になると考える．このことから本課題は，Ti材料にとどまらず広範な材料の組織形成と変形機構に対してアプローチ手法を提案する側面をもち，学術的意義や社会的意義を有する．