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

Journal Article · Wed Feb 01 00:00:00 EST 2017 · Data in Brief

DOI:https://doi.org/10.1016/j.dib.2016.11.092· OSTI ID:1333762

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

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.

• Research Organization: United States Automotive Materials Partnership LLC (USAMP LLC)
• Sponsoring Organization: USDOE; USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)
• Grant/Contract Number: EE0005976
• OSTI ID: 1333762
• Alternate ID(s): OSTI ID: 1337696
• Report Number(s): DOE-USAMP-05976-6; S2352340916307521; PII: S2352340916307521
• Journal Information: Data in Brief, Journal Name: Data in Brief Vol. 10 Journal Issue: C; ISSN 2352-3409
• Publisher: Elsevier
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
lattice parameters
elastic constants
solutes
iron
steel
ferrite
ab initio