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

ABSTRACT: 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

SUBMITTER: Zhu X 

PROVIDER: S-EPMC11767061 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature