Abstract
The thermodynamic properties of the Ca–H system are evaluated by combining the CALPHAD approach with ab initio predictions. The Gibbs free energies of the individual phases are thermodynamically modeled, where the model parameters are obtained from best-fit optimizations to combined experimental data and ab initio thermodynamic predictions. The ab initio thermodynamic predictions are based upon density functional theory ground state minimizations and finite displacement lattice dynamics. The predictions are proved effective in the assessments whenever experimental measurements are lacking or not feasible. It is demonstrated that the obtained phase equilibria and thermodynamic properties have shown satisfactory agreement with the experimental data in the literature as well as the ab initio calculations from the present work.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.