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

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

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) presen...

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Bibliographic Details
Main Authors: Michael R. Fellinger, Louis G. Hector Jr., Dallas R. Trinkle
Format: Article
Language:English
Published: Elsevier 2017-02-01
Series:Data in Brief
Subjects:
Lattice parameters
Elastic constants
Solutes
Iron
Steel
Ferrite
Ab initio
Online Access:http://www.sciencedirect.com/science/article/pii/S2352340916307521
Description
Summary: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).
ISSN:2352-3409

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