DFTMPG

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OVERVIEW

DFTMPG is a graphical MATLAB application for generating material properties using VASP. Material properties calculated by DFTMPG may be used with the MPC tool for calibrating MEAM potentials.


DFTMPGv2.png

DFTMPG Version 2 is extensible - the user can add MATLAB scripts for lattice definitions and VASP calculations. Without any extensions, DFTMPG calculates the following:

  1. Single elements
    1. EV Curves
    2. Elastic Constants
    3. Vacancy Energy
    4. Interstitial Energy
    5. Surface Energy
    6. Generalized Stacking Fault Energy (GSFE)
    7. Generalized Interfacial (Twin) Fault Energy (GTFE)
  2. Binaries
    1. EV Curves
    2. Elastic Constants
    3. Substitution Energy
    4. Interstitial Substitution Energy
  3. Ternaries
    1. Binding Energy


The DFTMPG license is File:License BSD 3 MSU.PDF. Download the DFTMPG "how-to" in PowerPoint from File:DFTMPGv2-How-To.zip.

For questions, comments, and suggestions regarding DFTMPG, send e-mail to Mark F Horstemeyer. The MATLAB scripts for the VASP calculations were written by Christopher D Barrett. The user interface was built in MATLAB by Ricolindo L Carino. VASP is available from https://www.vasp.at/.


SPONSORSHIP DURING 2015-16

Effort sponsored by the Engineer Research & Development Center under Cooperative Agreement number W912HZ-15-2-0004. The views and conclusions contained herein are those of the authors and should not be interpreted as necessarily representing the official policies or endorsements, either expressed or implied, of the Engineer Research & Development Center or the U.S. Government.

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