Based on first-principles density-functional theory, we study the surface energetics and its electronic structure of fcc Fe(1 1 1) and hcp Fe(0 0 0 1), as well as the interfacial properties of the fcc Fe(1 1 1)/hcp Fe(0 0 0 1) system. Interestingly, we find the zero-temperature interfacial energy of this system to be negative, largely accounted for by chemical bonding at this interface. Consequently, this study provides an initial platform for the fundamental understanding of iron interfaces which is closely related to the stacking fault energy in iron alloys.
Bibliographical noteFunding Information:
This work is supported by the Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education, Science and Technology (NRF Grant no. 2011-8-0952 ).
All Science Journal Classification (ASJC) codes
- Condensed Matter Physics
- Physics and Astronomy(all)
- Surfaces and Interfaces
- Surfaces, Coatings and Films