Quantum and atomistic modeling of dynamics in solids for next-generation light-element-based technologies

2014 Fiscal Year Final Research Report

• Project/Area Number: 24686072
• Research Category: Grant-in-Aid for Young Scientists (A)
• Allocation Type: Partial Multi-year Fund
• Research Field: Physical properties of metals
• Research Institution: Osaka University
• Principal Investigator: KIMIZUKA Hajime 大阪大学, 基礎工学研究科, 准教授 (60467511)
• Project Period (FY): 2012-04-01 – 2015-03-31
• Keywords: 軽元素ダイナミクス / 量子効果 / 多重レプリカMD法 / 自由エネルギー地形

Outline of Final Research Achievements

For the promotion of research and development in light-element-based technologies, it is required to understand the peculiar behavior of light atoms (hydrogen, helium, lithium and their isotopes) in materials due to their nuclear quantum effects. In this study, we developed a framework for modeling based on the multi-replica molecular dynamics approach to evaluate the free-energy profiles for the diffusion and reactions while taking into account the quantum and thermal effects. Using this method, we analyzed the kinetic and dynamic properties of hydrogen and its isotopes in the typical models of structural metals and hydrogen-permeation/barrier materials.

Free Research Field

金属物性