TITLE : Magnetism in hcp Co-Mo solid solution: A first principles approach

ABSTRACT :

Solid solutions are essential for customizing material properties such as magnetism, conductivity, and structural stability by allowing controlled substitution without formation of secondary phases. In this study, we investigate the structural and magnetic properties of Co1−xMox solid solutions (x = 0, 0.0625, 0.125, 0.1875, 0.25, 0.3125, and 0.375) using density functional theory. All the symmetrically distinct configurations were generated. Non-magnetic Mo atoms exhibit induced magnetic moments that are antiferromagnetically coupled with neighboring Co atoms. Consequently, the magnetic moment decreases as the Mo concentration increases due to magnetic dilution. The magnetocrystalline anisotropy energy (MAE) and the corresponding first anisotropy constant (K1) exhibit a non-monotonic dependence on composition. These parameters exhibit enhanced values at specific concentrations of Mo, indicating an increased magnetic anisotropy energy barrier, which may contribute to improved magnetic hardness in Co–Mo alloys. In addition, layered Co–Mo structures exhibit significantly enhanced magnetic anisotropy compared to the energetically stable configurations, highlighting the importance of atomic ordering. Overall, the present results demonstrate that Mo doping provides an effective route to tune the magnetic anisotropy of Co-based alloys, offering insight into the design of rare–earth-free magnetic materials.

ABOUT THE SPEAKER :

MEETING DETAILS :

Speaker: Prof. Arti Kashyap, IIT Mandi

Venue: A4 Conference Room, South Campus, IIT Mandi

Date and Time: May 6, 2026, Wednesday at 2:00 pm