|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Computational Materials Discovery and Optimization – From Bulk to Materials Interfaces and 2D Materials
||First-Principles Computation Design of CoPt and FePt Nanoparticles with Desired Magnetic Properties through Tailoring Surface Segregation
||Guofeng Wang, Zhenyu Liu
|On-Site Speaker (Planned)
Surface segregation leads to chemical disordering in magnetic alloy nanostructures and thus has profound impact upon the magnetic properties of these nanostructures. In this study, we used the first-principles density functional theory (DFT) calculation method to investigate how surface segregation would affect the magnetic properties of L10 ordered CoPt and FePt nanoparticles. Comparing the magnetic properties of bulk-terminated and surface-segregated nanoparticles, we predicted that the surface segregation in the small CoPt and FePt nanoparticles could cause a decrease in their total magnetic moments, a change in their (easy and/or hard) magnetization axes, and a reduction in their magnetic anisotropy. To design CoPt and FePt nanoparticles with desired magnetic properties, we further performed DFT calculations to study how the surface segregation and thus magnetic properties of CoPt and FePt nanoparticles can be tailored by doping of Cu and varying particle shapes.
||Definite: None Selected