Investigating behaviors of H in a W single crystal by first-principles: From solubility to interaction with vacancy

Simulation of neutron-induced damage in tungsten by irradiation with energetic self-ions

“…According to density function theory (DTF) calculations, a vacancy can trap at least 6 H atoms with decreasing of the binding energy of hydrogen with this trap as the number of H in the trap increases [28][29][30]. Incorporation of recent DFT calculations of multiple occupation of a vacancy with hydrogen in the present model allows to validate the different DFT predictions against experimental data [31].…”

Object kinetic Monte Carlo simulations of irradiated tungsten for nuclear fusion reactors

“…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].…”

“…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"…”

“…where E tot is the final total energy, E(W) is the atomic energy of one W atom inside the pure bulk when a 5 × 5 × 5 supercell is used and E(H) is the half of the energy of the isolated H 2 molecule [128][129][130], located inside an otherwise empty 5 × 5 × 5 supercell with sides equal to the equilibrium lattice parameter of the pure W.…”

“…[122,123,128,[130][131][132][133], show a binding energy of a H atom to a vacancy higher than 1 eV (see Figure 3.5). Nanostructured materials have a large density of grain boundaries (GBs) which, depending on the irradiation conditions, have a clear influence on the distribution of both FPs and light species such as H [49].…”