Abstract The interfacial atomic scale structure and interfacial fracture characteristics of Ti(0001)/Ti3Sn(0001) interfaces have been investigated by performing first-principles calculations. The surface energies of five layer (2 × 2) Ti(0001) surface and (1 × 1) Ti3Sn(0001) surface are converged to 2.01 J/m2 and 1.63 J/m2, respectively. Four Ti(0001)/Ti3Sn(0001) interface models were considered based on different stacking sites. Thermodynamic stability of these models was determined by calculating adhesion work and interfacial energy. It is revealed that the interface model that the Ti atoms of Ti(0001) surface are deposited on the bridge of Ti–Sn bond of Ti3Sn(0001) surface along a axis is energetically favorable interface. The interfacial fracture behaviors of this model, including fracture work, critical stress, interfacial fracture toughness, and critical stress intensity factor, were predicted. In addition, the density of state analysis, electron density and electron density difference and Mulliken overlap populations were also analyzed. The results in this work provide the theoretical basis for understanding on the reinforcement mechanism of Ti3Sn in α-Ti matrix.

中文翻译：

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深入了解 Ti(0001)/Ti3Sn(0001) 界面的原子级结构和界面断裂行为

摘要 通过第一性原理计算研究了Ti(0001)/Ti3Sn(0001)界面的界面原子尺度结构和界面断裂特征。五层 (2 × 2) Ti(0001) 表面和 (1 × 1) Ti3Sn(0001) 表面的表面能分别收敛到 2.01 J/m2 和 1.63 J/m2。基于不同的堆叠位点，考虑了四种 Ti(0001)/Ti3Sn(0001) 界面模型。这些模型的热力学稳定性通过计算粘附功和界面能来确定。结果表明，Ti(0001)表面的Ti原子沿轴沉积在Ti3Sn(0001)表面的Ti-Sn键桥上的界面模型是能量有利的界面。该模型的界面断裂行为，包括断裂功、临界应力、界面断裂韧性、和临界应力强度因子，进行了预测。此外，还分析了态密度、电子密度和电子密度差以及Mulliken重叠布居。研究结果为理解α-Ti基体中Ti3Sn的强化机制提供了理论依据。