Data files for ab initio calculations of the lattice parameter and elastic stiffness coefficients of bcc Fe with solutes

Publication date: February 2017
Source:Data in Brief, Volume 10
Author(s): Michael R. Fellinger, Louis G. Hector Jr., Dallas R. Trinkle
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://ift.tt/2gUeMIX).



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