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

Michael R. Fellinger, Louis G. Hector, Dallas R. Trinkle

Research output: Contribution to journalArticlepeer-review

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).

Original languageEnglish (US)
Pages (from-to)147-150
Number of pages4
JournalData in Brief
Volume10
DOIs
StatePublished - Feb 1 2017

Keywords

  • Ab initio
  • Elastic constants
  • Ferrite
  • Iron
  • Lattice parameters
  • Solutes
  • Steel

ASJC Scopus subject areas

  • General

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