First-principles study of He trapping in <italic>η</italic>-Fe<sub>2</sub>C

First-principles study of He trapping in η-Fe₂C

He Bing-Ling^{1, †,}, Wang Jin-Long¹, Tian Zhi-Xue², Jiang Li-Juan¹, Song Wei¹, Wang Bin¹

The local configurations for He at O1 site before (a) and after (b) optimization, and at O2 site before (c) and after (d) optimization. Panel (e) is the calculated total valence charge densities for the octahedral planes of O1, and panels (f) and (g) are for O2. Lines start from 0.01 e/a.u.³, and increase successively by a factor of 10^1/5.