High Pressure DFT Data

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

Launch Tool

You must login before you can run this tool.

Version 1.01 - published on 20 Feb 2018

doi:10.4231/D3M61BS0M cite this

View All Supporting Documents

Category

Tools

Published on

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).

    BibTex | EndNote

Tags

  1. Crystal Structure
  2. DFT
  3. elastic deformation
  4. Equation of State
  5. Elastic Properties