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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.