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Positive Vibrational Entropy of Chemical Ordering in FeV

机译:FeV中化学有序的正振动熵

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摘要

Inelastic neutron scattering and nuclear resonant inelastic x-ray scattering were used to measure phonon spectra of FeV as a B2 ordered compound and as a bcc solid solution. The two data sets were combined to give an accurate phonon density of states, and the phonon partial densities of states for V and Fe atoms. Contrary to the behavior of ordering alloys studied to date, the phonons in the B2 ordered phase are softer than in the solid solution. Ordering increases the vibrational entropy by +0.22±0.03k_B/atom, which stabilizes the ordered phase to higher temperatures. First-principles calculations show that the number of electronic states at the Fermi level increases upon ordering, enhancing the screening between ions, and reducing the interatomic force constants. The effect of screening is larger at the V atomic sites than at the Fe atomic sites.
机译:使用非弹性中子散射和核共振非弹性X射线散射测量FeV作为B2有序化合物和bcc固溶体的声子谱。将这两个数据集合并以给出准确的声子态密度,以及V和Fe原子的声子态部分密度。与迄今为止研究的有序合金的行为相反,B2有序相中的声子比固溶体中的声子软。有序使振动熵增加+ 0.22±0.03k_B / atom,这将有序相稳定到更高的温度。第一性原理计算表明,费米能级上的电子态数量随着有序化而增加,从而增强了离子之间的筛选,并减小了原子间力常数。在V原子处的屏蔽作用要比在Fe原子处的屏蔽作用大。

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