Positron lifetime calculations of defects in chromium containing hydrogen or helium

Abstract

The characteristics of defects in chromium containing hydrogen or helium atoms have been investigated by positron lifetime quantum calculations. On the basis of calculated results, the behaviors of empty nano-voids and nano-voids with hydrogen or helium were discussed. It was found that hydrogen and helium in larger three-dimensional vacancy clusters change the annihilation characteristics dramatically. The hydrogen and helium atoms are trapped by lattice vacancies. Helium bound with vacancies can form larger size cluster in chromium. These results provide physical insight for positron interactions with defects in chromium and can be used for prediction of hydrogen or helium generation for the design of fission and fusion reactors. The positron lifetime calculations were performed by the standard DFT density functional theory method. The electron wave functions have been obtained in the local density approximation LDA to the DFT.