Re: elastic constants of the solid solution

[wzchen]

It is not that simple because the SQS has a lower symmetry than the true disordered state.
Fortunately, this can be fixed by averaging the elastic constants over all symmetrically equivalent transformations of the SQS under the spacegroup of the underlying lattice. See

J. Z. Liu, A. van de Walle, G. Ghosh, and M. Asta.
Structure, energetics, and mechanical stability of Fe-Cu bcc alloys from first-principles calculations.
Phys. Rev. B, 72:144109, 2005.

https://dx.doi.org/10.1103/PhysRevB.72.144109

Thanks very much

[wzchen]

Dear all,

I want to determine the mechanical properties of the solid solution. Can I directly obtain the elastic constants of the system based on the SQS structure by the strain-energy method ?

Thanks,

wzchen

[avdw]

It is not that simple because the SQS has a lower symmetry than the true disordered state.
Fortunately, this can be fixed by averaging the elastic constants over all symmetrically equivalent transformations of the SQS under the spacegroup of the underlying lattice. See

J. Z. Liu, A. van de Walle, G. Ghosh, and M. Asta.
Structure, energetics, and mechanical stability of Fe-Cu bcc alloys from first-principles calculations.
Phys. Rev. B, 72:144109, 2005.

https://dx.doi.org/10.1103/PhysRevB.72.144109