Abstract
First-principles calculations based on density functional theory and TEM experiments were employed to investigate the interfaces between α-Fe and the precipitated MnS inclusions. Interfacial properties such as the interface energy (γint), the work of adhesion (Wad), 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 α-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 α-Fe/MnS interfaces.
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