How to calculate the Gibbs free energy from CASTEP?

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Wenzhong Wang

Generally, software can not directly give us gibbs free energy, thus we need to calculate free energy of solids based on the quasi-harmonic approximation. The Helmholtz free energy F, which is the fucntion of volume and temperature, can be calculated from the quasi-harmonic approximation. F=F(V,T), G(P, T)=F+PV. Pressure (or equation of state) can be calculated from F.

Beenish Ajmal

Thanks Mr. Wenzhong Wang, do you have any literature in which free energy of solids based on the quasi-harmonic approximation has been calculated? Kindly share me respective literature. As I am using Material Studio CASTEP.

Hamad R. Jappor

The bellow linked is completely clear about the subject;

Article Theoretical investigation of the structural stabilities, opt...

Thank you Mr. Hamad R. Jappor. Can you please send me article that you mentioned, as I am unable to download this article.

The article that I mentioned in the attachment file.

Thank You Mr. Hamad R. Jappor.

Shufeng Zhang

Entropy: A concept that is not a physical quantity

https://www.researchgate.net/publication/230554936_Entropy_A_concept_that_is_not_a_physical_quantity

Thank You Mr. Shufeng Zhang.

Asif Ayub

Here is link

https://youtu.be/ZT6Nwf5wdG0