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AELAS Calculator: 高通量第一原理弹性自动求解程序

已有 4836 次阅读 2017-6-10 19:22 |系统分类:论文交流

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 (Ex and Ey) and shear (Gxy) moduli of 2D materials

  • In-plane Poisson’s ratios (νxy and νyx) of 2D materials

  • etc.

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

RegForm for AELAS.doc




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