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首页> 外文期刊>Physica, B. Condensed Matter >First-principles calculations of elastic and thermo-physical properties of Al, Mg and rare earth lanthanide elements
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First-principles calculations of elastic and thermo-physical properties of Al, Mg and rare earth lanthanide elements

机译：Al，Mg和稀土镧系元素的弹性和热物理性质的第一性原理计算

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摘要

The elastic constants of the Al, Mg and rare earth (RE) lanthanide elements have been calculated at T = 0 K by using the projector augmented-wave (PAW) method within the generalized gradient approximation (GGA). The bulk moduli, shear moduli, Young's moduli and Poisson's ratio of polycrystalline solid are estimated from the calculated elastic constants of single crystal. Based on the quasi-harmonic Debye model, the Debye temperature, heat capacity, Gruneisen parameter and linear thermal expansion coefficient are also estimated. The present calculated results are in reasonable agreement with the available experimental data and other theoretical results. The present calculation of elastic constants for Ce also indicates that the PAW potential (named "Ce_3"), for which one f electron is kept frozen in the core and hence fix the valency of Ce to three (Ce_3) does not yield good results for the elastic constants.
机译：通过在广义梯度近似（GGA）中使用投影仪增强波（PAW）方法，已在T = 0 K时计算了Al，Mg和稀土（RE）镧系元素的弹性常数。由计算的单晶弹性常数估算多晶固体的体积模量，剪切模量，杨氏模量和泊松比。基于准谐波德拜模型，还估算了德拜温度，热容，Gruneisen参数和线性热膨胀系数。目前的计算结果与可用的实验数据和其他理论结果合理地吻合。目前对Ce的弹性常数的计算还表明，PAf电势（称为“ Ce_3”）保持了一个f电子在芯中冻结，因此将Ce的化合价固定为3（Ce_3）的结果并不令人满意。弹性常数。

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