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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

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

Fellinger Michael R MR   Hector Louis G LG   Trinkle Dallas R DR  

Data in brief 20161129

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) [  ...[more]

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