Abstract

Defects change the phonon spectrum and also the magnetic properties of bcc-Fe. Using molecular dynamics simulation, the influence of defects – vacancies, dislocations, and grain boundaries – on the phonon spectra and magnetic properties of bcc-Fe is determined. It is found that the main influence of defects consists in a decrease of the amplitude of the longitudinal peak, P_L, at around 37 meV. While the change in phonon spectra shows only little dependence on the defect type, the quantitative decrease of P_L is proportional to the defect concentration. Local magnetic moments can be determined from the local atomic volumes. Again, the changes in the magnetic moments of a defective crystal are linear in the defect concentrations. In addition, the change of the phonon density of states and the magnetic moments under homogeneous uniaxial strain are investigated.

Graphical abstract

中文翻译：

---

铁中扩展缺陷的振动和磁学特征

摘要

缺陷会改变声子谱，还会改变bcc-Fe的磁性。使用分子动力学模拟，可以确定缺陷（空位，位错和晶界）对bcc-Fe的声子谱和磁性能的影响。已经发现，缺陷的主要影响在于在37 meV附近纵向峰的幅度P _L减小。虽然声子光谱的变化仅显示出对缺陷类型的依赖性很小，但P _L的定量下降与缺陷浓度成正比。可以从局部原子体积确定局部磁矩。同样，缺陷晶体的磁矩的变化在缺陷浓度上是线性的。此外，研究了均匀单轴应变下状态声子密度和磁矩的变化。

图形概要