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

第一性原理研究Pt-Zr系统中化合物的生成焓/体模量与原子体积的线性相关性(英文)

作　　者：白雪[1] 李家好[1] 戴叶[2] 柳百新[1] 

机构地区：[1]清华大学材料学院,先进材料实验室,北京100084 [2]中国科学院上海应用物理研究所,上海200240

出　　处：《Transactions of Nonferrous Metals Society of China》2013年第12期3704-3713,共10页中国有色金属学报（英文版）

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

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.通过第一性原理的计算方法,研究118种不同结构的Pt-Zr中间化合物,并选取相关的物理性能,如结构稳定性、晶格常数、生成焓、弹性常数以及体模量等进行计算。根据计算得出的生成焓信息,绘制Pt-Zr系统的基态能量曲线。计算得到的物理相关信息为未来的热力学计算和原子尺度模拟提供基础数据。在选取的Pt-Zr化合物中,存在两组线性相关关系:生成焓与原子体积成正线性相关,而体模量与原子体积成负线性相关关系。

关 键 词：Pt-Zr system thermal properties elastic property ab initio calculations formation enthalpy bulk module atomic volume 

分 类 号：TG131[一般工业技术—材料科学与工程]