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Ab initio calculations of elastic properties of compressed Pt

机译：压缩Pt的弹性从头算

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First-principles calculations of the equation of state and single-crystal elastic constants of platinum have been carried out to 650 GPa using density-functional theory (DFT). The present equation of state deduced at 300 K agrees very well with the earlier computational results. The zerorpressure bulk modulus and its pressure derivative obtained in this study are in better agreement with the measured values than those from the earlier calculations. A comparison of the electronic energies indicates that the face-centered-cubic phase is more stable than the hexagonal-close-packed and body-centered-cubic phases up to at least 650 GPa. The values of the zero-pressure single-crystal elastic constants are also close to the experimental values. We also present the high-pressure electronic and vibrational densities of states, as well as the thermal contributions to the free energy.
机译：使用密度泛函理论（DFT）在650 GPa下进行了状态方程和铂的单晶弹性常数的第一性原理计算。在300 K下推导的当前状态方程与早期的计算结果非常吻合。本研究中获得的零压体积弹性模量及其压力导数与测量值相比，与早期计算的结果更加吻合。对电子能量的比较表明，在至少650 GPa的压力下，面心立方相比六方密堆积相和体心立方相更稳定。零压力单晶弹性常数的值也接近实验值。我们还介绍了高压电子态和振动态的密度，以及对自由能的热贡献。

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