Study of the stability of α-Fe/MnS interfaces from first principles and experiment

First-principles calculations based on density functional theory and TEM experiments were employed to investigate the interfaces between alpha-Fe and the precipitated MnS inclusions. Interfacial properties such as the interface energy (gamma(int)), the work of adhesion (W-ad), and the electronic structures were theoretically calculated. The results show that the interfacial Fe bonds more strongly to the S atom than to the Mn atom. Fe (1 1 0)/MnS (1 1 0) was found to be the most stable interfacial structure among the candidate interfaces. TEM examination revealed the orientation relationship of alpha-Fe and MnS as Fe (1 1 0)//MnS (1 1 0), which is in good accordance with the calculated results. These fundamental data will be useful for understanding various behaviors of the alpha-Fe/MnS interfaces.