ENergy-STrain ELastic COnstant calculations made simple!
Project description
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
- Clone the repository wherever you'd like on your system.
$ cd /wherever/you/want
$ clone https://github.com/tysours/ENSTELCO.git
- Change to the ENSTELCO directory.
$ cd ENSTELCO
- 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 (tsours@ucdavis.edu) if you find issues.
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