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• W2019939958 abstract "Abstract The diffusion behavior of hydrogen (H) in tungsten (W) has been studied by molecular dynamics simulations. The diffusivities from 200 K to 3000 K are calculated and the diffusion equation is fitted to D  = 5.13 × 10 −8 exp(−0.21 eV / kT) m 2 /s . The diffusion equations in different temperature ranges of 200–500 K, 500–2400 K and 2400–3000 K are also given separately and the results imply different H diffusion modes in different temperature ranges, which is proved by analyzing equilibrium H positions at low and high temperatures. The H atom jumps between different tetrahedral interstitial sites (TISs) at lower temperatures, but the transition to octahedral interstitial sites (OISs) is also observed at high temperatures. Moreover, with a vacancy present in the W system, vacancy trapping of H is observed, and it is shown that the vacancy trapping reduces with the increasing temperature. The H binding energy to monovacancy is obtained using three different methods including NEB and fitting both H diffusivity and time for H to detrap from the vacancy, which provides more information of the H behaviors with the existence of defects." @default.
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• W2019939958 date "2014-12-01" @default.
• W2019939958 modified "2023-10-18" @default.
• W2019939958 title "Hydrogen diffusion in tungsten: A molecular dynamics study" @default.
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• W2019939958 doi "https://doi.org/10.1016/j.jnucmat.2014.09.003" @default.
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