Multi scale simulation of structural materials based on first principles calculations

2017 Fiscal Year Final Research Report

• Project/Area Number: 15H04117
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Physical properties of metals/Metal-base materials
• Research Institution: National Institute for Materials Science
• Principal Investigator: SAHARA Ryoji 国立研究開発法人物質・材料研究機構, 構造材料研究拠点, 主幹研究員 (30323075)
• Co-Investigator(Kenkyū-buntansha): 土谷 浩一 国立研究開発法人物質・材料研究機構, 構造材料研究拠点, 拠点長 (50236907)
• Project Period (FY): 2015-04-01 – 2018-03-31
• Keywords: 第一原理計算 / 構造材料 / モンテカルロ法 / クラスター変分法 / マルチスケール解析 / 繰り込み / 炭化物 / 鉄鋼

Outline of Final Research Achievements

It is important to understand the theories governing the structural and electronic properties in structural materials in order to effectively control these properties. In this project, we focused mainly on (1) iron and steel, (2) Ti alloys, (3) Mg alloys, and (4) Ni alloys. We performed multi scale simulation based on first principles calculations. To overcome some shortcomings of conventional methods, we introduced new methodologies such as "partial occupation model" and "super-ion morphology" to analyze properties with higher accurately. To estimate thermodynamic properties, we introduced the potential renormalization method and perform Monte Carlo simulation, which is a "multi scale simulation" based on first principles calculations. Results were compared with experimental data obtained by TEM and HAXPES etc.

Free Research Field

計算材料学