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首页> 外文期刊>Physica, B. Condensed Matter >First-principles calculations on temperature-dependent elastic constants of rare-earth intermetallic compounds: YAg and YCu
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First-principles calculations on temperature-dependent elastic constants of rare-earth intermetallic compounds: YAg and YCu

机译：稀土金属间化合物YAg和YCu的温度相关弹性常数的第一性原理计算

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摘要

We present the temperature-dependent elastic constants of two ductile rare-earth intermetallic compounds YAg and YCu with CsCl-type B2 structure by using a first-principles approach. The elastic moduli as a function of temperature are predicted from the combination of static volume-dependent elastic constants obtained by the first-principles total-energy method with density-functional theory and the thermal expansion obtained by the first-principles phonon calculations with density-functional perturbation theory. The comparison between our calculated results and the available experimental data for Ag and Cu provides good agreements. In the calculated temperature 01000 K, the elastic constants of YAg and YCu follow a normal behavior with temperature that those decrease with increasing temperature, and satisfy the stability conditions for B2 structures. The Cauchy pressure for YAg and YCu as a function of temperature is also discussed, and our results mean that YAg and YCu become more ductile while increasing temperature.
机译：通过第一原理方法，我们给出了两种具有CsCl型B2结构的可延展稀土金属间化合物YAg和YCu的温度依赖性弹性常数。弹性模量是温度的函数，是根据第一原理总能量方法与密度泛函理论获得的静态体积相关弹性常数与第一原理声子计算所获得的热膨胀与密度函数的组合来预测的。功能微扰理论。我们的计算结果与可用的银和铜实验数据之间的比较提供了良好的协议。在计算的温度01000 K下，YAg和YCu的弹性常数随温度的变化而遵循正常行为，随温度升高而降低，并满足B2结构的稳定性条件。还讨论了YAg和YCu的柯西压力随温度的变化，我们的结果表明YAg和YCu随温度升高而变得更具延展性。

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