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.
- 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
You can easily install ENSTELCO using pip,
$ pip install enstelcoTo see if installation was successful, just run this command in the terminal,
$ enstelco --helpIf there are no errors returned, success!
ENSTELCO has not been validated for all lattice types! Please report an issue here or email me directly (tsours@ucdavis.edu) if you find issues.