Brief Introduction

ADAIS is an efficient open source command-line program for Automatic Derivation of Anisotropic Ideal Strength via high-throughput first-principles computations. It provides an automatic derivation of anisotropic ideal strength via high-throughput first-principles computations for both three-dimensional and two-dimensional crystalline materials with any symmetry, as well as for an ideal interface model. Several fundamental mechanical quantities can be automatically derived, including ideal tensile and shear strengths through affine deformation, universal binding energy and generalized stacking fault energy, as well as the ideal cleavage and slide stresses through alias deformation.

Features

1. The tensile and shear ideal strengths of 3D materials via affine pure and simple deformations;
2. The uniaxial and biaxial tensile ideal strengths of 2D materials via affine tensile deformation;
3. Universal binding energy via alias tensile deformation;
4. Generalized stacking fault energy (Gamma-surface) via alias shear deformation;
5. Any crystal system of 3D and 2D materials;
6. Projection operation on crystal for specific crystallographic orientation parallel to three axes;
7. Rotation operation on crystal to specific orientation along three axes;
8. Redefinition of new lattice vector to specific crystallographic orientation;
9. Force convergence judgement for ideal strength calculation via affine deformation;
10. The standardized unit cell (IEEE-format);
11. Automatic determination of the possible slip system according to space group;
12. Automatic setups of K-points density according to the reciprocal space or atomic number;
13. Automatic setups of INCAR file based on the input pressure;
14. The variation of bond length as a function of strain for affine deformation;
15. Supercell building for any crystal;
16. Primitive cell for any crystal;
17. etc.

Updates

• Ver.1.0.0 is the currently released, also the newest version. No update history available.

License

License statement：This program is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

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