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ADAIS Calculator: 高通量第一原理强度自动求解程序

已有 3566 次阅读 2018-10-29 20:12 |系统分类:论文交流

 

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



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