Combined Molecular and Spin Dynamics Simulation of BCC Iron with Vacancy Defects

Abstract: Utilizing an atomistic computational model which handles both translational and spin degrees of freedom, combined molecular and spin dynamics simulations have been performed to investigate the effect of vacancy defects on spin wave excitations in ferromagnetic iron. Fourier transforms of space and time-displaced correlation functions yield the dynamic structure factor, providing characteristic frequencies and lifetimes of the spin wave modes. Comparison of the system with a 5% vacancy concentration with pure lattice data shows a decrease in frequency as well as a decrease in lifetime for all transverse spin wave excitations observed. Additionally, a rugged spin wave line shape for low-q spin waves indicates the presence of multiple localized excitations near defect sites resulting in reduced excitation lifetimes due to increased magnon-magnon scattering. We observe further evidence of increased magnon-magnon scattering as the peaks in the longitudinal spin wave spectrum become less distinct.