Effect of carbon on behavior of helium in vanadium: A first-principles investigation

By using the first-principles calculations, we studied the effect of carbon (C) on the behaviors of helium (He) in vanadium (V). The results show that C can effectively reduce the solubility of He in bulk V. Compared with defect-free V bulk, the C-vac complex reduces the charge density around it, which makes it act as a trapping center and promotes He nucleation. The maximum number of He atoms trapped by the C-vac complex is five. Furthermore, the interaction between He and the C-vac complex is slightly stronger than that in a C-free vacancy, which indicates that C could increase the trapping ability of vacancy to He atom. Based on the above results, we conclude that C has a certain influence on the dissolution and the trapping behaviors of He in V.

Nucleation and growth of H blisters in stacking fault on B2–FeAl {100} planes

The stacking fault (SF) on B2–FeAl {100} planes serve as trapping center to attract the H atoms nearby, being the nucleation site for H blisters.

A hybrid DFT based investigation of the photocatalytic activity of cation–anion codoped SrTiO3 for water splitting under visible light

The effect of cation (Mo or W) and anion (N) codoping in different proportion has been explored to improve the photocatalytic activity of SrTiO3 under visible light. Codoping in 1 : 2 ratio has been found to be more effective due to reduction in band gap without introducing local trapping center and also for maintaining appropriate band alignment.