Linear correlations of formation enthalpies/bulk modules and atomic volumes observed in Pt–Zr compounds by ab initio calculation
作者： Xue BAI , Jia-hao LI , Ye DAI , Bai-xin LIU
DOI: 10.1016/S1003-6326(13)62920-9
关键词:
摘要: 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 bulk moduli, are obtained ab initio calculations. Based on calculated results ground-state convex hull is derived for system. The data would provide a basis further thermodynamic calculations atomistic simulations. For these compounds, it found there positive linear correlation between enthalpies atomic volumes, negative modules volumes.
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