Mechanical properties of Al2O3/FeCo interface under magnetic field: A molecular dynamics study

Metal-ceramic composites combine the excellent properties of metals and ceramics, which have high strength, stability, and corrosion resistance. Al2O3/FeCo composites have been proven to be useful in applications such as catalysts, microwave absorption materials, and enhanced permeability dielectric. The understanding of the mechanical properties and dynamics at the atomic scale of the Al2O3/FeCo interface can promote the design and exploitment of metal-ceramic composites. In this work, we have obtained Young’s modulus and diffusion coefficient of the Al2O3/FeCo interface using molecular dynamics simulation, elucidated the structural characteristics of the Al2O3/FeCo interface at the atomic scale, and investigated the impact of atomic magnetism and the external magnetic field on the interface. Simulated results show that Young’s modulus of the Al2O3/FeCo interface is significantly improved compared with pure Al2O3 and FeCo alloy at room and high temperatures. When the atomic magnetism and the external magnetic field are applied, Young’s modulus of the Al2O3/FeCo interface further increases to 612 GPa at 300 K and 602 GPa at 500 K. Moreover, the average density, diffusion coefficient, and radial distribution function are found to be modified substantially. This study will shed light on the atomistic investigations of the metal-ceramic composites.