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首页> 外文期刊>Philosophical Magazine Letters >Elastic and phonon properties of quaternary Heusler alloys CoFeCrZ (Z = Al, Si, Ga and Ge) from density functional theory
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Elastic and phonon properties of quaternary Heusler alloys CoFeCrZ (Z = Al, Si, Ga and Ge) from density functional theory

机译：基于密度泛函理论的四元Heusler合金CoFeCrZ（Z = Al，Si，Ga和Ge）的弹性和声子性质

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摘要

The structural, elastic and phonon properties of the quaternary CoFeCrZ (Z=Al, Si, Ga and Ge) Heusler alloys have been investigated using the generalized gradient approximation method within density functional theory. The ground-state properties, including, lattice constant and bulk modulus are in good agreement with the available theoretical and experimental data. The elastic constants C-ij are computed using the stress-strain technique. The calculated results indicate that CoFeCrZ (Z=Al, Si, Ga and Ge) alloys are ductile materials. Debye temperatures are predicted from calculated elastic constants. The phonon dispersion relations of CoFeCrZ (Z=Al, Si, Ga and Ge) alloys are calculated for the first time using the density functional theory and the direct method with 2x2x2 supercell.
机译：在密度泛函理论内，采用广义梯度近似方法研究了四元CoFeCrZ（Z = Al，Si，Ga和Ge）Heusler合金的结构，弹性和声子性能。包括晶格常数和体积模量在内的基态性质与可用的理论和实验数据非常吻合。弹性常数C-ij使用应力应变技术计算。计算结果表明，CoFeCrZ（Z = Al，Si，Ga和Ge）合金是易延展材料。根据计算出的弹性常数预测德拜温度。使用密度泛函理论和2x2x2超级电池的直接方法首次计算了CoFeCrZ（Z = Al，Si，Ga和Ge）合金的声子色散关系。

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