| Budget Amount *help |
¥10,010,000 (Direct Cost: ¥7,700,000、Indirect Cost: ¥2,310,000)
Fiscal Year 2014: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2013: ¥2,340,000 (Direct Cost: ¥1,800,000、Indirect Cost: ¥540,000)
Fiscal Year 2012: ¥6,110,000 (Direct Cost: ¥4,700,000、Indirect Cost: ¥1,410,000)
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| 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.
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