High-pressure lattice dynamic and thermodynamic properties of Ir by first-principles calculation

被引：21

作者：

Fang, Hong ^{[1
]}

Liu, Bo ^{[1
]}

Gu, Mu ^{[1
]}

Liu, Xiaolin ^{[1
]}

Huang, Shiming ^{[1
]}

Ni, Chen ^{[1
]}

Li, Zeren ^{[2
]}

Wang, Rongbo ^{[2
]}

机构：

[1] Tongji Univ, Pohl Inst Solid State Phys, Lab Waves & Microstruct Mat, Shanghai 200092, Peoples R China

[2] China Acad Engn Phys, Inst Fluid Phys, Mianyang 621900, Sichuan, Peoples R China

来源：

PHYSICA B-CONDENSED MATTER | 2010年 / 405卷 / 02期

关键词：

Iridium; High pressure; Dynamics; First-principles calculation; SPACE GAUSSIAN PSEUDOPOTENTIALS; FUNCTIONAL PERTURBATION-THEORY; FCC TRANSITION-METALS; PHONON-SPECTRA; TOTAL-ENERGY; IRIDIUM; EQUATION; SOLIDS; STATE; TEMPERATURE;

D O I：

10.1016/j.physb.2009.09.096

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Lattice dynamic and thermodynamic properties of It under high pressure are studied by using density-functional theory (DFT) within quasiharmonic approximation. Several possible phases under pressure have been investigated by comparing their corresponding total energies at different volumes and no transition within these structures occurs above 60 GPa. Phonon dispersion relations of It under different pressures are computed. With thermal equation of state being investigated, thermal pressure, linear thermal expansion coefficient, bulk modulus and Grueneisen parameter of It are calculated as function of temperature and pressure. Also, the dependence of the Debye temperature on pressure is computed. The calculation results are compared to the experimental data whenever they exist to guarantee the validity. Some of these results may have their application in the study of Doppler-broadened neutron resonance spectroscopy. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：732 / 737

页数：6

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