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We investigate superabundant vacancy formation induced by hydrogen (H) in tungsten (W) in terms of an equilibrium thermodynamic model. Stable configulations of multiple H atoms trapped in a W vacancy ...and binging enegies are estimated by first-principle calculations. The structures of H atoms in a W vacancy are abnormal compared with those in usual bcc transition metals, that is, a maximum of 12 H atoms can be accommodated in the vacancy. Isotope effects are examined by taking into account zero point vibration energies of the H atoms. The profiles of vacancy-hydrogen (V-H) cluster concentrations in a bulk tungsten are calculated as a function of the H concentration at finite temperature. V-H clusters trapping more than six H atoms exist in the present model. However, the major V-H clusters are composed of six H atoms in a wide range of temperature and H concentration.続きを見る
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Mendeley出力
