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首页> 外文期刊>Physica, B. Condensed Matter >High-pressure lattice dynamic and thermodynamic properties of Ir by first-principles calculation
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High-pressure lattice dynamic and thermodynamic properties of Ir by first-principles calculation

机译：通过第一性原理计算的Ir的高压晶格动力学和热力学性质

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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.
机译：利用准泛函近似中的密度泛函理论（DFT）研究了它在高压下的晶格动力学和热力学性质。通过比较它们在不同体积下的相应总能量，研究了压力下的几种可能的相，并且在60 GPa以上时这些结构内没有发生过渡。计算了不同压力下It的声子色散关系。在研究状态热方程的基础上，计算了它的热压力，线性热膨胀系数，体积模量和Grueneisen参数随温度和压力的变化。同样，计算了德拜温度对压力的依赖性。只要存在，就将计算结果与实验数据进行比较以确保有效性。这些结果中的一些可能在多普勒增宽中子共振光谱研究中有应用。

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