High Pressure DFT Data

Query and retrieve elastic constants and phase stability data from high-pressure DFT calculations

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Version 1.01 - published on 20 Feb 2018

doi:10.4231/D3M61BS0M cite this

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Abstract

This Rappture tool allows users to retrieve data from DFT simulations for equations of state and high pressure properties of a set of transition metals in various crystal structures. 

Cite this work

Researchers should cite this work as follows:

  • Austin Zadoks, Karthik Guda Vishnu, Sam Reeve, Alejandro Strachan (2018), "High Pressure DFT Data," https://nanohub.org/resources/hipressdft. (DOI: 10.4231/D3M61BS0M).

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Tags

  1. crystal structures
  2. density functional theory (DFT)
  3. elastic deformation
  4. Elastic Properties
  5. Equation of State
  6. materials science
  7. NCN Group - Machine Learning
  8. Transition metals