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First-principles based investigation on effects of magnetism on lattice dynamics in Fe_(72)Pd_(28) alloy

机译：基于第一原理的磁性对Fe_（72）Pd_（28）合金晶格动力学影响的研究

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摘要

A first-principles based investigation of influence of magnetism on lattice dynamics of Fe_(72)Pd_(28)system near the Invar composition has been carried by computing the pressure dependence of the phonon frequencies, the Gruneisen parameters, the disorder-induced widths and the elastic shear constant using a combination of transferable force constant model, density functional perturbation theory and the itinerant coherent potential approximation, an analytic tool for performing configuration averaging in disordered alloys. We find that with increasing pressure and collapse of magnetic moment, the TA_1[110] phonon frequencies harden along with the elastic shear constant. We do not observe any significant variation of the mode Gruneisen parameter with change in magnetic moment. These results indicate that there is no magneto-volume effect on the lattice dynamics and the experimentally observed phonon softening with increasing magnetization has to be associated with the martensitic instability.
机译：通过计算声子频率，Gruneisen参数，无序诱导的宽度和压力的压力依赖性，进行了基于第一性原理的磁学研究，研究了磁性对Invar成分附近的Fe_（72）Pd_（28）系统晶格动力学的影响。弹性剪切常数结合了可传递的力常数模型，密度泛函微扰理论和流动相干势近似，这是一种用于对无序合金进行构型平均的分析工具。我们发现，随着压力的增加和磁矩的崩溃，TA_1 [110]声子频率随着弹性剪切常数而变硬。我们没有观察到模式Gruneisen参数随磁矩的变化而发生任何显着变化。这些结果表明对晶格动力学没有磁体积效应，并且随着磁化强度的增加，实验观察到的声子软化必须与马氏体不稳定性相关。

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