AELAS: Automatic ELAStic property derivations via high-throughput first-principlescomputation.

Overview of AELAS

AELAS is an efficient open source command-line program for Automatic derivation of ELAStic properties via high-throughput first principles computations. It is designed by Dr. S. H. Zhang and Prof. R. F. Zhang at Beihang University.

The program has implemented the following functionalities:

• Four filters to avoid the abnormal distortion,

• The standardized unit cell (IEEE-format)

• The elastic constants of any crystal system for 3D materials

• The elastic constants of any crystal system for 2D materials

• The polycrystal elastic moduli in Voigt, Reuss and Hill average

• The ductility-brittleness transition, Pugh ratio

• The Cauchy pressure Pc

• The elastic stability criterion

• In-plane Young’s (E_x and E_y) and shear (G_xy) moduli of 2D materials

• In-plane Poisson’s ratios (ν_xy and ν_yx) of 2D materials

• etc.

Link: https://sites.google.com/site/zrfbuaa/softwares/aelas

RegForm for AELAS.doc

AELAS-1.0.0.tar.gz

userguide.pdf