ENSTELCO

Energy-Strain-Elastic-Constants (ENSTELCO – rebranding desperately needed)

ENSTELCO interfaces with the popular Atomic Simulation Environment (ASE) to provide a simple and versatile platform for calculating second-order elastic constants (and ensuing mechanical properties) of materials. It implements the approaches described in this work:

J. Zhao, J. M. Winey and Y. M. Gupta, Phys. Rev. B, 2007, 75, 094105.

Features

• Automatic detection of input structure lattice type
• Performs relevant cell deformations depending on lattice symmetry (efficient!)
• Solves for 2nd-order elastic constants to generate elastic tensors
• Calculates mechanical properties (bulk, Young's, and shear moduli) using ELATE
• Plot energy-strain curves to assess quality of elastic constant fits
• Compatable with any ASE calculator!
• Simple CLI for performing deformations, evaluating stress tensor / mechanical properties, and plotting energy-strain behavior

General usage of ENSTELCO involves three simple steps:

Installation

You can easily install ENSTELCO using pip,

$ pip install enstelco

To see if installation was successful, just run this command in the terminal,

$ enstelco --help

If there are no errors returned, success!

WARNING

ENSTELCO has not been validated for all lattice types! Please report an issue here or email me directly ([email protected]) if you find issues.