Data of “First-Principles Study of the Tensile Properties and Failure Mechanism of the Al/Al3Ti Interface”

Published: 27 August 2021| Version 1 | DOI: 10.17632/f2ff77b9pk.1
M.N. yuan


In this paper, the most stable interface model was determined by calculating the interface adhesion work of Al(111)/Al3Ti(112). Based on this, the tensile model of the Al/Al3Ti interface was established and the first-principles tensile experiment was carried out. The stress-strain curve, deformation energy-strain curve, bond length, bond angle, lattice constant and charge distribution of the Al/Al3Ti interface during tensile process were calculated, and the mechanism of the Al/Al3Ti interface deformation and failure under tensile stress was revealed.