Structural and thermodynamic properties of OsN2 from first-principles calculations

doi:10.1088/1674-1056/20/4/045101

中国物理B ›› 2011, Vol. 20 ›› Issue (4): 45101-045101.doi: 10.1088/1674-1056/20/4/045101

Structural and thermodynamic properties of OsN₂ from first-principles calculations

刘春梅, 葛妮娜, 付志坚, 程艳, 朱俊

Institute of Atomic and Molecular Physics, College of Physical Science and Technology, Sichuan University, Chengdu 610064, China

收稿日期:2010-04-28 修回日期:2010-11-17 出版日期:2011-04-15 发布日期:2011-04-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 10776022) and the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20090181110080).

Structural and thermodynamic properties of OsN₂ from first-principles calculations

Liu Chun-Mei(刘春梅), Ge Ni-Na(葛妮娜), Fu Zhi-Jian(付志坚), Cheng Yan(程艳)^†, and Zhu Jun(朱俊)

Institute of Atomic and Molecular Physics, College of Physical Science and Technology, Sichuan University, Chengdu 610064, China

Received:2010-04-28 Revised:2010-11-17 Online:2011-04-15 Published:2011-04-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 10776022) and the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20090181110080).

摘要/Abstract

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 Grüneisen 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

Abstract: 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 Grüneisen constant $\gamma$ and thermal expansion $\alpha$) on temperatures and pressures have also been obtained.

Key words: transition phase, thermodynamic properties, density functional theory, OsN₂

中图分类号: (Thermodynamic properties, equations of state)

51.30.+i

71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 72.80.Ga (Transition-metal compounds)

刘春梅, 葛妮娜, 付志坚, 程艳, 朱俊. Structural and thermodynamic properties of OsN₂ from first-principles calculations[J]. 中国物理B, 2011, 20(4): 45101-045101.

Liu Chun-Mei(刘春梅), Ge Ni-Na(葛妮娜), Fu Zhi-Jian(付志坚), Cheng Yan(程艳), and Zhu Jun(朱俊) . Structural and thermodynamic properties of OsN₂ from first-principles calculations[J]. Chin. Phys. B, 2011, 20(4): 45101-045101.

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Structural and thermodynamic properties of OsN₂ from first-principles calculations

Structural and thermodynamic properties of OsN₂ from first-principles calculations

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