enstelco 0.3

ENergy-STrain ELastic COnstant calculations made simple!

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

Installation

1. Clone the repository wherever you'd like on your system.

$ cd /wherever/you/want
$ clone https://github.com/tysours/ENSTELCO.git

2. Change to the ENSTELCO directory.

$ cd ENSTELCO

3. Install using pip

$ pip install .

And you're done!

WARNING

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