Density Functional Theory Solute-Dislocation Interactions

Trinkle, Dallas; Fellinger, Michael; Hector, Lou

doi:10.25584/1811899

Title: Density Functional Theory Solute-Dislocation Interactions (in EN)

Dataset
Other Related Research

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:

; Fellinger, Michael; Hector, Lou

University of Illinois
General Motors

Publication Date:: 2021-08-04

Other Number(s):: 68277

DOE Contract Number:: EE0007756

Research Org.:: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

Sponsoring Org.:: EE-3V

Subject:: 36 MATERIALS SCIENCE

Keywords:: Density Functional theory, Magnesium Alloys, Dislocations

OSTI Identifier:: 1811899

DOI:: https://doi.org/10.25584/1811899

Citation Formats


                    Trinkle, Dallas, Fellinger, Michael, and Hector, Lou. Density Functional Theory Solute-Dislocation Interactions.  United States: N. p., 2021. 
        Web.  doi:10.25584/1811899.

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                    Trinkle, Dallas, Fellinger, Michael, & Hector, Lou. Density Functional Theory Solute-Dislocation Interactions.  United States.  doi:https://doi.org/10.25584/1811899

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                    Trinkle, Dallas, Fellinger, Michael, and Hector, Lou. 2021.  
"Density Functional Theory Solute-Dislocation Interactions".  United States.  doi:https://doi.org/10.25584/1811899.  https://www.osti.gov/servlets/purl/1811899. Pub date:Wed Aug 04 00:00:00 EDT 2021

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@article{osti_1811899,

  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          = {10.25584/1811899},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2021},

  month        = {8}

}

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DOI: https://doi.org/10.25584/1811899

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Density Functional Theory Solute-Dislocation Interactions

Dataset Trinkle, Dallas ; Fellinger, Michael ; Hector, Lou

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.
Density Functional Theory Solute-Dislocation Interactions

Dataset Trinkle, Dallas ; Fellinger, Michael ; Hector, Lou

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.
Density Functional Theory Solute-Dislocation Interactions

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