title: Stacking fault energy of face-centered cubic metals: thermodynamic and ab initio approaches.
abstract: The formation energy of the interface between face-centered cubic (fcc) and hexagonal close packed (hcp) structures is a key parameter in determining the stacking fault energy (SFE) of fcc metals and alloys using thermodynamic calculations. It is often assumed that the contribution of the planar fault energy to the SFE has the same order of magnitude as the bulk part, and thus the lack of precise information about it can become the limiting factor in thermodynamic predictions. Here, we differentiate between the interfacial energy for the coherent fcc(1 1 1)/hcp(0 0 0 1) interface and the 'pseudo-interfacial energy' that enters the thermodynamic expression for the SFE. Using first-principles calculations, we determine the coherent and pseudo-interfacial energies for six elemental metals (Al, Ni, Cu, Ag, Pt, and Au) and three paramagnetic Fe-Cr-Ni alloys. Our results show that the two interfacial energies significantly differ from each other. We observe a strong chemistry dependence for both interfacial energies. The calculated pseudo-interfacial energies for the Fe-Cr-Ni steels agree well with the available literature data. We discuss the effects of strain on the description of planar faults via thermodynamic and ab initio approaches.
authors.affiliation: Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, Stockholm SE-100 44, Sweden. School of Physics and Optoelectronic Technology and College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, People's Republic of China.
authors.forename: Ruihuan
authors.initials: R
authors.lastname: Li
authors.forename: Song
authors.initials: S
authors.lastname: Lu
authors.forename: Dongyoo
authors.initials: D
authors.lastname: Kim
authors.forename: Stephan
authors.initials: S
authors.lastname: Schönecker
authors.forename: Jijun
authors.initials: J
authors.lastname: Zhao
authors.forename: Se Kyun
authors.initials: SK
authors.lastname: Kwon
authors.forename: Levente
authors.initials: L
authors.lastname: Vitos