A new method to estimate the atomic volume of ternary intermetallic compounds

The atomic volume of an AxByCz ternary intermetallic compound can be calculated starting from volumes of some proper A–B, A–C and B–C binary phases. The three methods by Colinet, Muggianu and Kohler, originally used to estimate thermodynamic quantities, and a new method here proposed, were tested to derive volume data in eight systems containing 91 ternary phases with the known structure. The comparison between experimental and calculated volume values shows the best agreement both for the Kohler method and for the new proposed procedure.

Graphical abstractSynopsys: the volume of a ternary intermetallic compound can be calculated starting from volumes of some binary phases, selected by the methods of Colinet, Muggianu, Kohler and a new method proposed here. The so obtained values are compared with the experimental ones for eight ternary systems.Figure optionsDownload full-size imageDownload as PowerPoint slideResearch highlights► The application of some thermodinamic methods to a crystallochemical problem. ► The prevision of the average atomic volume of ternary intermetallic phases. ► The proposal of a new procedure to select the proper starting set of binary phases.