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

作     者：白雪 李家好 戴叶 柳百新 Xue BAI;Jia-hao LI;Ye DAI;Bai-xin LIU

作者机构：清华大学材料学院先进材料实验室北京100084 中国科学院上海应用物理研究所上海200240 

出 版 物：《Transactions of Nonferrous Metals Society of China》 (中国有色金属学报（英文版）)

年 卷 期：2013年第23卷第12期

页      面：3704-3713页

核心收录：

学科分类：08[工学] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

基　　金：Projects (50971072,51131003) support by the National Natural Science Foundation of China Projects (2011CB606301,2012CB825700) supported by the Ministry of Science and Technology of China Project supported by the Administration of Tsinghua University 

主　　题：Pt-Zr system thermal properties elastic property ab initio calculations formation enthalpy bulk module atomic volume 

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 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.