Atomistic study of factors controlling crystallization process of metals using long-timescale modeling

2019 Fiscal Year Final Research Report

• Project/Area Number: 17H04949
• Research Category: Grant-in-Aid for Young Scientists (A)
• Allocation Type: Single-year Grants
• Research Field: Physical properties of metals/Metal-base materials
• 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): 2017-04-01 – 2020-03-31
• Keywords: 分子動力学法 / 合金 / 液体 / 結晶化 / アモルファス金属

Outline of Final Research Achievements

In this study, atomic analyses for the crystallization process were conducted using long-timescale modeling, atomic modeling for the crystal nucleation process and crystal growth process in liquid alloys. This study investigated important factors of crystallization. Based on these analyses, a method to evaluate the crystallization process was proposed based on the atomistic theory. Atomistic knowledge about the effects of alloy composition on crystal nucleation and growth in liquid alloys were also discussed. The results obtained in this study will be basic information for understanding the microstructure formation process of alloys.

Free Research Field

計算材料力学

Academic Significance and Societal Importance of the Research Achievements

結晶化過程は金属材料の組織形成において重要である．例えばアモルファス金属では非晶質構造を得るために液体状態からの冷却過程において結晶化を抑制する必要があり，結晶化プロセスに関する原子論的知見が材料作製において役立つと考える．また一般的な結晶金属においても，結晶化は金属材料組織形成の支配的な因子の一つである．本課題では結晶化プロセスについて，長時間で生じる結晶化を評価する手法や，結晶化を支配する因子について調査を実施した．本課題で得られた成果は金属材料の結晶化シミュレーション，および組織形成過程において役立つ知見となる．