First principles study of interactions of oxygen–carbon

First principles study of interactions of oxygen–carbon–vacancy in bcc Fe

You Yuan^{1, †}, Yan Mu-Fu², Yan Ji-Hong³, Sun Gang¹, Wang Chao¹

Electron density difference maps of (a) ( 1 ¯ 10 ) plane in configuration Cfg O Oct and (b) (001) plane in Cfg O − O 1 . (a) 1nn (O) and 2nn (O) denote the first and second nearest neighboring Fe atoms of O atom. (b) 1nn (O2) refers to the first nearest neighboring Fe atom of O2 atom and 2nn (O1) denotes the second nearest neighboring Fe atom of O1 atom.