Abstract This study aims to explore the potentialities of Ni3Al alloy formation on Ni substrates. For this purpose, depositions of Ni:Al mixture on Ni(0 0 1), Ni(1 1 0) and Ni(1 1 1) substrates according to a ratio of 3:1 were simulated by molecular dynamics. The common neighbor analysis revealed high crystalline structures rate within the grown thin films on all surfaces. The (1 1 0) surface generated the most ordered film with about 78% fcc structures. A rigorous counting of Al atoms in deposited layers and in the substrate has showed Al penetration into the substrate. Namely, Al penetration rates of 8%, 20% and 3% were recorded on (0 0 1), (1 1 0) and (1 1 1) surfaces, respectively. For the (1 1 0) surface, the relatively high penetration rate of Al in the sublayers promoted the formation of Ni3Al structure through exchange mechanisms. Due to high thermal agitation and space induced by channels, the strong vibration of atoms in Ni(1 1 0) substrate supported the exchange mechanisms especially for the superficial layers. Moreover, the Al coordination analysis showed that the (1 1 0) surface demonstrates a great potential to form Ni3Al more than Ni5Al3phase contrary to (0 0 1) and (1 1 1) surfaces. In particular, the formed thin film on (1 1 0) surface contains 70% of Ni3Al phase, with 2/3 Al atoms on antisites, and 30% of Ni5Al3phase in which 1/6 of Al atoms are on antisites. Finally, high temperature and low incidence energy increased the ability to form Ni3Al structures and decreased NiAl phases.

中文翻译：

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研究 Ni3Al 合金在 Ni 基材上形成的潜力：分子动力学模拟

摘要 本研究旨在探索Ni3Al 合金在Ni 基体上形成的潜力。为此，通过分子动力学模拟了 Ni:Al 混合物在 Ni(0 0 1)、Ni(1 1 0) 和 Ni(1 1 1) 基材上以 3:1 的比例沉积。共同邻居分析揭示了所有表面上生长的薄膜内的高晶体结构速率。(1 1 0) 表面生成了最有序的薄膜，具有约 78% 的 fcc 结构。对沉积层和基材中铝原子的严格计数表明铝渗透到基材中。即，分别在 (0 0 1)、(1 1 0) 和 (1 1 1) 表面记录了 8%、20% 和 3% 的铝渗透率。对于（1 1 0）表面，亚层中相对较高的Al渗透率通过交换机制促进了Ni3Al结构的形成。由于通道引起的高热搅动和空间，Ni(1 1 0) 衬底中原子的强烈振动支持交换机制，特别是对于表面层。此外，Al配位分析表明，与（0 0 1）和（1 1 1）表面相反，（1 1 0）表面显示出比Ni5Al3相更多的形成Ni3Al的潜力。特别是在(1 1 0)面上形成的薄膜含有70%的Ni3Al相，2/3的Al原子在反位上，以及30%的Ni5Al3相，其中1/6的Al原子在反位上。最后，高温和低入射能量增加了形成 Ni3Al 结构的能力并减少了 NiAl 相。此外，Al配位分析表明，与（0 0 1）和（1 1 1）表面相反，（1 1 0）表面显示出比Ni5Al3相更多的形成Ni3Al的潜力。特别是在(1 1 0)面上形成的薄膜含有70%的Ni3Al相，2/3的Al原子在反位上，以及30%的Ni5Al3相，其中1/6的Al原子在反位上。最后，高温和低入射能量增加了形成 Ni3Al 结构的能力并减少了 NiAl 相。此外，Al配位分析表明，与（0 0 1）和（1 1 1）表面相反，（1 1 0）表面显示出比Ni5Al3相更多的形成Ni3Al的潜力。特别是在(1 1 0)面上形成的薄膜含有70%的Ni3Al相，2/3的Al原子在反位上，以及30%的Ni5Al3相，其中1/6的Al原子在反位上。最后，高温和低入射能量增加了形成 Ni3Al 结构的能力并减少了 NiAl 相。