Automatic ELAStic constants derivations via high-throughput first-principles computation
Brief Introduction
AELAS is an efficient open source command-line program for Automatic ELAStic constants derivations via high-throughput first-principles computation. It is dedicated to automate the calculations of second-order elastic constants and the derivations of other elastic properties for two-dimensional and three-dimensional materials with any symmetry via high-throughput first-principles computation.
Features
- 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 (vxy and vyx) of 2D materials;
- 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.