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

1. Four filters to avoid the abnormal distortion;
2. The standardized unit cell (IEEE-format);
3. The elastic constants of any crystal system for 3D materials;
4. The elastic constants of any crystal system for 2D materials;
5. The polycrystal elastic moduli in Voigt, Reuss and Hill average;
6. The ductility-brittleness transition, Pugh ratio;
7. The Cauchy pressure Pc;
8. The elastic stability criterion;
9. In-plane Young's (Ex and Ey) and shear (Gxy) moduli of 2D materials;
10. In-plane Poisson's ratios (vxy and vyx) of 2D materials;
11. 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.

Reference

S. H. Zhang and R. F. Zhang*. AELAS: Automatic elastic property derivations via high throughput first-principles computation, Computer Physics Communications 220, 403 (2017).
R. F. Zhang*, S. H. Zhang, Y. Q. Guo, Z. H. Fu, D. Legut, T. C. Germann, and S. Veprek. First principles design of strong solids: approaches and applications, Physics Reports 826, 1-49 (2019).

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