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Numerical Study on Stable Structure of Hydrogen Atoms in Tungsten : a First Principle Simulation

By Masahiro Yamakami, Masatoshi Yagi, Kazuhito Ohsawa, 真広 山上, 雅敏 矢木, 一人 大澤 and Kazuhito Osawa

Abstract

Tungsten is one of the candidates for the diverter armor tiles due to the low solubility for hydrogen, excellent thermal properties and low sputtering properties, etc. In the present work, we investigate structure of hydrogen atoms in tungsten in first principle method by using Vienna ab initio simulation package (VASP). In the irradiation atmosphere, many vacancies are introduced in the plasma facing materials. So, we investigate preferable site for hydrogen atom in bulk tungsten and structure of hydrogen-vacancy complexes in tungsten, as well

Topics: first principle, pseudopotential, density functional theory, zero point vibration, hydrogenvacancy complex
Publisher: 九州大学応用力学研究所
Year: 2009
OAI identifier: oai:catalog.lib.kyushu-u.ac.jp:2324/27057
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