The electronic structure and bonding of an hydrogen pair near a FCC Fe stacking fault

摘要

The bonding of H to Fe is analyzed using qualitative electronic calculations in the framework of the atom superposition and electron delocalization orbital cluster method (ASED-MO). Upon introduction of a stacking fault in FCC Fe, the changes in the electronic structure are studied when a pair of hydrogen atoms are located near the fault. A cluster of 180 metallic atoms distributed in five layers represents the solid. The interstitial H atoms are positioned in accordance with previous studies. The Fe-H interaction decreases the Fe-Fe bond strength and the H effect is limited to the first Fe neighbor.