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首页> 外文期刊>Physica, B. Condensed Matter >Elasticity and thermodynamic properties of RuB2 under pressure
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Elasticity and thermodynamic properties of RuB2 under pressure

机译：RuB2在压力下的弹性和热力学性质

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摘要

First-principles calculations of the crystal structure and the elastic properties of RuB2 have been carried out with the plane-wave pseudopotential density functional theory method. The calculated values are in very good agreement with experimental data as well as with some of the existing model calculations. The elastic constants c(ij), the aggregate elastic moduli (B, G, E), Poisson's ratio, and the elastic anisotropy with pressure have been investigated. Through the quasi-harmonic Debye model considering the phonon effects, the isothermal bulk modulus, the thermal expansions, Gruneisen parameters, and Debye temperatures depending on the temperature and pressure are obtained in the whole pressure range from 0 to 60 GPa and temperature range from 0 to 1100 K as well as compared to available data.
机译：通过平面波pseudo势密度泛函理论方法对RuB2的晶体结构和弹性性质进行了第一性原理计算。计算值与实验数据以及某些现有模型计算非常吻合。研究了弹性常数c（ij），总弹性模量（B，G，E），泊松比和压力弹性各向异性。通过考虑声子效应的准谐波Debye模型，在0至60 GPa的整个压力范围和0的温度范围内，获得了取决于温度和压力的等温体积模量，热膨胀，Gruneisen参数和Debye温度。到1100 K，以及与可用数据的比较。

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