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 ( 1 ¯ 10 ) plane in configurations (a) Cfg O − □ 1 , (b) Cfg C − O − □ 2 , and (c) Cfg C − □ 1 . 1nn (FIA) and 2nn (FIA) refer to the first and second nearest neighboring Fe atoms of FIA (FIA represents C or O) atom.