summarization of the calculation of the elastic properties using the 3 codes for the MgO example

We present here a summarization of the elastic properties calculated using the 3 codes and those brought from the exeperimental study

First calculation:    using the Elast package developped by Thomas CHARPIN

- To calculate the elastic properties for MgO click on the link below:

Elast

- Results of calculation 

in GPa: c11= 329.088374 c12= 93.114314 c44= 150.881878

Second calculation:    using the Elastic1.0  package developped by  Rostam Golesorkhtabar 

- To calculate the elastic properties for C_2nd click on the link below:

Elastic1.0

- Results of calculation for MgO

in GPa: c11= 382.7   c12= 97.7    c44= 164.0

Third calculation:    using the IR ELAST  package developped by  Jamal Morteza

- To calculate the elastic properties for MgO click on the link below:

IR ELAST

- Results of calculation for MgO

in GPa: c11= 361.7420   c12= 96.5643    c44= 154.3229

Experimental results from this article:

Article

- Experimental results  for MgO

in GPa: c11= 306.70   c12= 93.71    c44= 157.76

Good Luck