Data files for ab initio calculations of the lattice parameter and elastic stiffness coefficients of bcc Fe with solutes
2017
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).
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书目信息
出版者
Elsevier Ltd
其它主题
Elastic constants; Ferrite; Ab initio; Lattice parameters; Density functional theory
语言
英语
类型
Journal Article; Text
2024-02-28
MODS