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

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.

本文通过计算Al(111)/Al3Ti(112)界面的界面粘附功，确定了最稳定的界面模型。在此基础上，构建了Al/Al3Ti界面拉伸模型并开展第一性原理拉伸实验。计算得到拉伸过程中Al/Al3Ti界面的应力-应变曲线、变形能-应变曲线、键长、键角、晶格常数与电荷分布，揭示了拉伸应力作用下Al/Al3Ti界面的变形与失效机制。