Thermal expansion and the equation of state of Ir and Rh

Katsnelson MI; Sigalas M; Trefilov AV; Khromov KY; IV KURCHATOV ATOM ENERGY INST RUSSIAN RES CTR MOSCOW 123182 RUSSIA.

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Thermal expansion and the equation of state of Ir and Rh

机译：热膨胀及Ir和Rh的状态方程

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The simplest anharmonic characteristics of Ir and Rh are discussed in the framework of a previously developed simple pseudopotential model which describes the elastic moduli, the phonon spectra and the lattice heat capacity in the harmonic approximation of these metals successfully. The microscopic Gruneisen parameters, the dependences of the elastic moduli on pressure, the coefficient of thermal expansion and the equations of state at the finite temperatures have been calculated. The ab initio calculations of the energy-band structure and the equation of state for Ir at T = 0 have been done to test the model for adequacy at high pressures. The values of different contributions (zero-point oscillations, quasiharmonic, etc.) in the considered thermodynamic characteristics of Ir and Rh are discussed.

机译：在先前开发的简单伪电位模型的框架内讨论了Ir和Rh的最简单非调和特性，该模型成功描述了这些金属的谐波近似中的弹性模量，声子谱和晶格热容。计算了微观Gruneisen参数，弹性模量对压力的依赖性，热膨胀系数以及在有限温度下的状态方程。已经进行了能带结构的从头计算和T = 0时Ir的状态方程，以测试该模型在高压下的适当性。讨论了所考虑的Ir和Rh热力学特性中不同贡献（零点振荡，准谐波等）的值。

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《Philosophical magazine, B. Physics of condensed matter, electronic, optical, and magnetic properties》 |1997年第3期|共12页
作者
Katsnelson MI; Sigalas M; Trefilov AV; Khromov KY; IV KURCHATOV ATOM ENERGY INST RUSSIAN RES CTR MOSCOW 123182 RUSSIA.;
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正文语种 eng
中图分类物理学;
关键词
TOTAL-ENERGY; METALS; IRIDIUM;

机译：总能量;金属;铱;

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Thermal expansion and the equation of state of Ir and Rh

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