Molecular Dynamics Study on the Influence of Ti-Al-V Phase Interface Characteristics on Deformation Behavior and Mechanisms

This study investigates the influence of α/β interface characteristics on the mechanical properties and plastic deformation behavior of titanium alloys, focusing on Ti-Al-V system. Molecular dynamics simulations of Ti-Al-V alloys with different gradient α/β interface models reveal that the linear gradient interface exhibits superior strength at ultra-low temperatures compared to "S" gradient and non-gradient models. Analysis indicates structural transitions primarily occur at the interface at 70 K. Dislocation analysis shows high strength of the linear gradient interface at 70 K and 0.01 K, with dislocations concentrated at the α/β interface. With the change of interface characteristics, the mechanical properties also exhibit gradient variations.