Messages

1

General Questions and Answers / Re: GrueneisenCoefficient - output Cv(T)?

« on: September 24, 2024, 17:50 »

Excellent, thanks for the information! Building on the provided example of Si, I reached these results: Hill bulk modulus (~99.4 GPa) and room temperature Cv (~4.4E5 J K-1 m-3).

2

General Questions and Answers / GrueneisenCoefficient - output Cv(T)?

« on: September 16, 2024, 10:46 »

The recent addition of GrueneisenCoefficient in W.2024.9 is very welcome. Both the Grueneisen coefficient and linear thermal expansion coefficient with their temperature dependence are direct outputs. It seems Cv (temperature-dependent heat capacity at constant volume) is internally calculated to allow the estimate of these two parameters. Can Cv also be an output of the GrueneisenCoefficient class?