Linear correlations of formation enthalpies/bulk modules and atomic volumes observed in Pt-Zr compounds by ab initio calculation
(1. Advanced Materials Laboratory, School of Materials Science and Engineering, Tsinghua University,
Beijing 100084, China;
2. Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 200240, China)
Beijing 100084, China;
2. Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 200240, China)
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.
Key words: Pt-Zr system; thermal properties; elastic property; ab initio calculations; formation enthalpy; bulk module; atomic volume