Abstract
A thermodynamic analysis of the Ti-H and Zr-H binary system has been performed by combining first-principles calculations with the CALPHAD approach. In order to compensate for the lack of experimental information available, the formation energies of the hydrides and solid solution phases were evaluated in the ground state using the Full-potential Linearized Augmented Plane Wave method. The estimated values were introduced into a CALPHAD-type thermodynamic analysis as well as some experimental information on the phase boundaries and hydrogen isotherms, and optimized parameters for standard Gibbs energies and excess interaction parameters were evaluated. The calculated phase diagrams and hydrogen activities were in good accordance with the previous experimental results. The present calculations revealed the appearance of the metastable miscibility gap in the bcc and hcp solid solutions.
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