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

Here, 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). All the DFT calculations were performed using the Vienna Ab initio Simulations Package (VASP). The data is stored in the NIST dSpace repository.
Authors:
 [1] ;  [2] ;  [1]
  1. Univ. of Illinois at Urbana-Champaign, Urbana, IL (United States)
  2. General Motors R&D Center, Warren, MI (United States)
Publication Date:
Report Number(s):
DOE-USAMP-05976-6
Journal ID: ISSN 2352-3409
Grant/Contract Number:
EE0005976
Type:
Published Article
Journal Name:
Data in Brief
Additional Journal Information:
Journal Volume: 10; Journal Issue: C; Journal ID: ISSN 2352-3409
Publisher:
Elsevier
Research Org:
United States Automotive Materials Partnership LLC (USAMP LLC)
Sponsoring Org:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; lattice parameters; elastic constants; solutes; iron; steel; ferrite; ab initio
OSTI Identifier:
1333762
Alternate Identifier(s):
OSTI ID: 1337696

Fellinger, Michael R., Hector, Jr., Louis G., and Trinkle, Dallas R.. Data files for ab initio calculations of the lattice parameter and elastic stiffness coefficients of bcc Fe with solutes. United States: N. p., Web. doi:10.1016/j.dib.2016.11.092.
Fellinger, Michael R., Hector, Jr., Louis G., & Trinkle, Dallas R.. Data files for ab initio calculations of the lattice parameter and elastic stiffness coefficients of bcc Fe with solutes. United States. doi:10.1016/j.dib.2016.11.092.
Fellinger, Michael R., Hector, Jr., Louis G., and Trinkle, Dallas R.. 2016. "Data files for ab initio calculations of the lattice parameter and elastic stiffness coefficients of bcc Fe with solutes". United States. doi:10.1016/j.dib.2016.11.092.
@article{osti_1333762,
title = {Data files for ab initio calculations of the lattice parameter and elastic stiffness coefficients of bcc Fe with solutes},
author = {Fellinger, Michael R. and Hector, Jr., Louis G. and Trinkle, Dallas R.},
abstractNote = {Here, 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). All the DFT calculations were performed using the Vienna Ab initio Simulations Package (VASP). The data is stored in the NIST dSpace repository.},
doi = {10.1016/j.dib.2016.11.092},
journal = {Data in Brief},
number = C,
volume = 10,
place = {United States},
year = {2016},
month = {11}
}