2015
DOI: 10.1016/j.actamat.2015.04.052
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Hydrogen diffusion and vacancies formation in tungsten: Density Functional Theory calculations and statistical models

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Cited by 191 publications
(257 citation statements)
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“…This is an extended experimental program in itself and it is not the subject of the present study. However our results can be discussed in view of the recent theoretical investigations at the ab initio level for the interaction of deuterium with natural bulk defects in tungsten such as single vacancy [22][23][24][25][26][27], grain boundary [28,29], and dislocation [29]. All these defects can accommodate several deuterium atoms in their vicinity.…”
Section: Discussionmentioning
confidence: 99%
“…This is an extended experimental program in itself and it is not the subject of the present study. However our results can be discussed in view of the recent theoretical investigations at the ab initio level for the interaction of deuterium with natural bulk defects in tungsten such as single vacancy [22][23][24][25][26][27], grain boundary [28,29], and dislocation [29]. All these defects can accommodate several deuterium atoms in their vicinity.…”
Section: Discussionmentioning
confidence: 99%
“…Binding energies for H atoms to V m and H n V m clusters are summarized in Table 3.8. In the case of H trapped in a single vacancy (H n V), the results [128] are in good agreement with previously published data [122,[130][131][132][133] as observed in Figure 3.4. [128]) are compared to those obtained by Johnson et al [131], Heinola et al [132], Ohsawa et al [133], Liu et al [130] and Fernandez et al [122].…”
Section: Hydrogen In Tungstensupporting
confidence: 81%
“…Johnson et al [131], Heinola et al [132], Ohsawa et al [133], Liu et al [130] and Fernandez et al [122] The region between 0 and 150 nm (in blue) has been taken into account neither in the results nor in the discussion because it is highly influenced by surface contamination [49] is divided into small boxes, called "mesh elements". The "mesh element"…”
Section: Acknowledgementsmentioning
confidence: 99%
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“…Considering an 88% reduction in D retention for the HCC sample after 6 h of baking, τ for the sample is estimated as 2.83 h (10188 s). Using this value and ν = 1 × 10 13 s −1 [10], the activation energy of detrapping, E, is estimated as 1.24 eV; this activation energy is in the range of the energy required for hydrogen isotopes to detrap from a helium bubble, 1.2 -1.8 eV, and from a vacancy ≤ 1.43 eV (depending on the number of D in a vacancy) [11]. This estimation indicates that the long-term release of D from such trap sites during baking may cause the large reduction of D in the case of the HCC sample.…”
Section: Doi: 101585/pfr121302048mentioning
confidence: 99%