Structural and thermodynamic properties of OsN_2 from first-principles calculations  

作　　者：刘春梅 葛妮娜 付志坚 程艳 朱俊 

机构地区：[1]Institute of Atomic and Molecular Physics,College of Physical Science and Technology,Sichuan University

出　　处：《Chinese Physics B》2011年第4期362-368,共7页中国物理B（英文版）

基　　金：supported by the National Natural Science Foundation of China (Grant No. 10776022);the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20090181110080)

摘　　要：We investigate the structural and thermodynamic properties of OsN2 by a plane-wave pseudopotential density functional theory method. The obtained lattice constant, bulk modulus and cell volume per unit formula are consistent with the available theoretical data. Moreover, the pressure-induced phase transition of OsN2 from pyrite structure to fluorite structure has been obtained. It is found that the transition pressure of OsN2 at zero temperature is 67.2 GPa. The bulk modulus B as well as other thermodynamic quantities of fluorite OsN2 （including the Griineisen constant γ and thermal expansion α） on temperatures and pressures have also been obtained.We investigate the structural and thermodynamic properties of OsN2 by a plane-wave pseudopotential density functional theory method. The obtained lattice constant, bulk modulus and cell volume per unit formula are consistent with the available theoretical data. Moreover, the pressure-induced phase transition of OsN2 from pyrite structure to fluorite structure has been obtained. It is found that the transition pressure of OsN2 at zero temperature is 67.2 GPa. The bulk modulus B as well as other thermodynamic quantities of fluorite OsN2 （including the Griineisen constant γ and thermal expansion α） on temperatures and pressures have also been obtained.

关 键 词：transition phase thermodynamic properties density functional theory OsN2 

分 类 号：O482.2[理学—固体物理]