LAUSR

Abstract The prediction of solid solubility is an important subject for alloy design. In this work, the substitutional Mg solid solutions are taking as a set of samples and investigated via systematic first-principles calculations guided by Periodic Table. Then based on the identified short-range ordered structure in Mg lattice, the resultant geometric and energetic effect of single solute on Mg host are focused and employed as the prediction criteria to propose a new diagrammatic method (E-V map) for predicting the solid solubility in Mg alloys. After allocating all the considered elements in the E-V map, an appealing periodic behavior, bridging from the lattice distortion to solid solubility, is uncovered. Further, the elements can be separated into three polygons that have no intersection with each other graphically and relate to different level of solid solubility (the only exception is Sb). By referring to the corresponding Mg-based binary phase diagrams, the E-V map predicts the soluble elements with a 100% confidence level, reflecting the superiority of our method over the previous ones for Mg alloys. Moreover, our work also suggests that the short-range ordered structure provides a reasonable simplified approach for exploring the complex atomic behavior in alloys.