Overview of ADAIS

ADAIS is an efficient open source command-line program for Automatic Derivation of Anisotropic Ideal Strength 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:

• The standardized unit cell (IEEE-format)

• Automatic determination of crystallographic orientation according to space group

• The anisotropic ideal strengths of any crystal system for 3D materials

• The anisotropic ideal strengths of any crystal system for 2D materials

• Three uniaxial tension loading modules along x, y and z axis

• Three pure shear loading modules along xy, yz and xz slip system

• Six simple shear loading modules along xy, yx, yz, zy, xz and zx slip system

• The gamma surface or generalized stacking fault energy of any crystal plane for 3D materials

• The adhesion energy and adhesive stress between two crystallogrphic planes for 3D materials

• Implementation of affine tension and shear (pure and simple) deformations

• Implementation of alias decohesion and sliding deformations

• Rotation operation to specific orientation along three axes

• Matrix operation on crystal for specific crystallographic orientation parallel to three axes

• Automatic setups of K-points density according to the reciprocal space

• Automatic setups of INCAR file based on the pressure

• Extraction module for energy-strain and stress-strain relationship 

• etc.

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