ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Modeling thermophysical properties of materials

Date: 19.09.2011
Place: MATGEN-IV.3 - Materials for generation IV nuclear reactors, Lerici, Italy

Suzana Fries

Thermodynamic potentials provide a very convenient environment to consistently link materials properties. The inspired formulation created by J. W. Gibbs more than one century ago, is used to parametrically combine empirical experimental data with recent results obtained by quantum mechanics calculations using the Density Functional Theory.

The equations below show, for example, bulk modulus and thermal expansion, which
are extremely relevant materials properties, as derived from the Gibbs energy. The requirement
is that the Gibbs energy function is well modeled as a function of composition, temperature and pressure providing reliable derivatives. As extra advantage, once the Gibbs energies for different phases are modeled, equilibrium can be found by total Gibbs energy minimization, and phase diagrams can be calculated as it is shown in the previous lecture.

In this lecture and during the exercises you will see how the Gibbs energies can be modeled and how to calculated the quantities expressed above.

Some References:

H. B. Callen, Thermodynamics and introduction to Thermostatics,
ISBN-13: 978-0471862567

H. L. Lukas et. al., Computational Thermodynamics: the Calphad Method,
ISBN: 0521868114 9780521868112

G. Grimvall, Thermophysical Properties of Materials,
ISBN: 0444 82794 3

Supporting information:

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