Computational Thermodynamics

Code: CEM 171

Credits: 05

Elective subject:


  • The relationship between thermodynamic functions essential to Materials Engineering: Cp, H, S, G, chemical potential and activities;
  • The CALPHAD method;
  • The basic concept behind the preparation of a database of Gibbs free energies for various types of thermodynamic measurements. The concepts of assessment and optimization;
  • Equilibrium calculations: the equivalency between minimizing G or equating all thermodynamic potentials- the common tangent;
  • Reference states for energy functions: SER or G(P,T)? Advantages, disadvantages and limitations;
  • Classical models used for solid and liquid phases: CEF, substitutional, association, cells, ionic models. New models for the liquid and amorphous. Formulations and impact on “ideal G of mixing”;
  • The modeling of excess G: RK- polynomial and the extrapolation methods;
  • Equilibrium calculations in systems of increasing complexity. Metastability, Tzero curves, para-equilibrium;
  • Calculation of an enthalpy balance;
  • Basic properties of the CEF;
  • Creating a simple database and constructing hypothetical phase diagrams. Introducing stable phases by altering parameters;
  • Exercise: implement a published TDB as a database and model the system. Alternatively apply a given database to a problem of interest in the student work.


  1. Hans Leo Lukas, Suzana G. Fries, Bo Sundman. Computational Thermodynamics. Cambridge, UK: Cambridge University Press; 2007.
  2. Saunders N, Miodownik P. CALPHAD- A comprehensive guide. London: Pergamon Press; 1998. DeHoff RT. Thermodynamics in Materials.
  3. A. Costa e Silva, Notas de aula no site