Density Functional Theory Solute-Dislocation Interactions

Dataset · Wed Aug 04 00:00:00 EDT 2021

DOI:https://doi.org/10.25584/PNNLData/1813458· OSTI ID:1813458

Trinkle, Dallas  ^[1]; Fellinger, Michael ^[1]; Hector, Lou ^[2]

---

1. University of Illinois
2. General Motors

DFT-optimized structures of dislocations with a solute at different sites. The dataset include the VASP input files (except POTCAR) and output files OSZICAR and OUTCAR. There are also text files containing the DFT-computed interaction energies. The README file contains expressions that can be used to compute the interaction energies and chemical misfit energies using the volumetric size misfit for any solute species in Mg.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
• Sponsoring Organization: EE-3V
• DOE Contract Number: EE0007756
• OSTI ID: 1813458
• Country of Publication: United States
• Language: English