Papers by Helena Petrilli
Recent binary thermodynamic descriptions are used as a starting point for the modelling of the te... more Recent binary thermodynamic descriptions are used as a starting point for the modelling of the ternary Nb–Ni–Si phase diagram. First-principles electronic structure calculations, within the framework of the Density Functional Theory (DFT), are performed for the determination of formation energies of known ternary compounds. The results are introduced into a CALPHAD-type thermodynamic model using the Compound Energy Formalism (CEF). The model parameters are then optimised in order to match the experimental 1073 K isothermal section of the ternary phase diagram.
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Papers by Helena Petrilli