Effect of Inherent Mg/Ti Interface Structure on Element Segregation and Bonding Behavior: An Ab Initio Study

To provide insight into the interface structure in Ti particle-reinforced Mg matrix composites, this study investigates the inherent Mg/Ti interface structure formed during the solidification of supercooled Mg melt on a (0001)Ti substrate using ab initio molecular dynamics (AIMD) simulations and density function theory (DFT) calculation. The resulting interface exhibits an orientation relationship of 0001Mg//0001Ti with a lattice mismatch of approximately 8%. Detailed characterizations reveal the occurrences of 0001Mg plane rotation and vacancy formation to overcome the lattice mismatch at the inherent Mg/Ti interface while allowing Mg atoms to occupy the energetically favorable hollow sites above the Ti atomic layer. The atomic diffusion behaviors of rare-earth elements Gd and Y at the Mg/Ti interface was examined using the climbing image nudged elastic band (CI-NEB) method, demonstrating a strong segregation tendency towards the interface promoted by the inherent interface structure. Additionally, the calculated Griffith work indicates enhanced interfacial adhesion due to the segregation of Gd and Y, which is beneficial for the mechanical properties of the composite.