Linear correlations of formation enthalpies/bulk modules and atomic volumes observed in Pt–Zr compounds by ab initio calculation

Abstract

118 kinds of Pt–Zr phases were established and investigated by considering various structures. Then the related physical properties, such as structural stability, lattice constants, formation enthalpies, elastic constants and bulk moduli, are obtained by ab initio calculations. Based on the calculated results of formation enthalpies, the ground-state convex hull is derived for the Pt–Zr system. The calculated physical data would provide a basis for further thermodynamic calculations and atomistic simulations. For these Pt–Zr compounds, it is found there are a positive linear correlation between the formation enthalpies and atomic volumes, and a negative linear correlation between the bulk modules and atomic volumes.