title: Data files for ab initio calculations of the lattice parameter and elastic stiffness coefficients of bcc Fe with solutes.
abstract: We present computed datasets on changes in the lattice parameter and elastic stiffness coefficients of bcc Fe due to substitutional Al, B, Cu, Mn, and Si solutes, and octahedral interstitial C and N solutes. The data is calculated using the methodology based on density functional theory (DFT) presented in Ref. (M.R. Fellinger, L.G. Hector Jr., D.R. Trinkle, 2017) [1]. All the DFT calculations were performed using the Vienna Ab initio Simulations Package (VASP) (G. Kresse, J. Furthmüller, 1996) [2]. The data is stored in the NIST dSpace repository (http://hdl.handle.net/11256/671).
authors.affiliation: Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA.
authors.forename: Michael R
authors.initials: MR
authors.lastname: Fellinger
authors.affiliation: General Motors R&D Center, 30500 Mound Road, Warren, MI 48092, USA.
authors.forename: Louis G
authors.initials: LG
authors.lastname: Hector
authors.affiliation: Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA.
authors.forename: Dallas R
authors.initials: DR
authors.lastname: Trinkle
keywords: Ab initio; Elastic constants; Ferrite; Iron; Lattice parameters; Solutes; Steel