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Title: Density Functional Theory Solute-Dislocation Interactions

Abstract

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.

Authors:
ORCiD logo ; ;
  1. University of Illinois
  2. General Motors
Publication Date:
DOE Contract Number:  
EE0007756
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
EE-3V
OSTI Identifier:
1813596
DOI:
https://doi.org/10.25584/PNNLData/1813596

Citation Formats

Trinkle, Dallas, Fellinger, Michael, and Hector, Lou. Density Functional Theory Solute-Dislocation Interactions. United States: N. p., 2021. Web. doi:10.25584/PNNLData/1813596.
Trinkle, Dallas, Fellinger, Michael, & Hector, Lou. Density Functional Theory Solute-Dislocation Interactions. United States. doi:https://doi.org/10.25584/PNNLData/1813596
Trinkle, Dallas, Fellinger, Michael, and Hector, Lou. 2021. "Density Functional Theory Solute-Dislocation Interactions". United States. doi:https://doi.org/10.25584/PNNLData/1813596. https://www.osti.gov/servlets/purl/1813596. Pub date:Wed Aug 04 00:00:00 EDT 2021
@article{osti_1813596,
title = {Density Functional Theory Solute-Dislocation Interactions},
author = {Trinkle, Dallas and Fellinger, Michael and Hector, Lou},
abstractNote = {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.},
doi = {10.25584/PNNLData/1813596},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2021},
month = {8}
}