Point defects in multicomponent ordered alloys: Methodological issues and working equations

摘要

The aim of this work is to give the independent-point-defect thermodynamics of ordered compounds a sufficiently general flavour, adapted to and working for multicomponent alloys. Generalizing previous approaches, we first show that an appropriate description for a crystal with point defects allows treatment of the practically important pressure and defect volume parameters in the grand canonical framework, the equivalence of which is explicited with the closer to experiments isothermal-isobaric conditions. Since industrial applications often involve multialloyed compounds, we then derive an operational tool for atomic-scale investigations of long-range order alloys with complex crystallographies and multiple additions.