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).

SUBMITTER: Fellinger MR 

PROVIDER: S-EPMC5149050 | biostudies-literature | 2017 Feb

REPOSITORIES: biostudies-literature