In this paper, molecular dynamics simulations are used to study the structure of Ni-based single superalloys with a {100} Ni/Ni3Al grain boundary. Two different initial models are relaxed at 300K using Finnis-Sinclair-type potential. Our simulations reveal that the misfit energy due to the difference of their lattice constants is released not by long-range lattice misfit but by forming dislocations in local regions. Due to the surrounding differences of Ni3Al phase in Ni-based phase, the dislocations formed are different.
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机译：在本文中，使用分子动力学模拟来研究具有{100} Ni / Ni3Al晶界的Ni基单合金的结构。使用Finnis-Sinclair型势能以300K放宽了两个不同的初始模型。我们的模拟表明，由于晶格常数不同而产生的失配能量不是通过长距离晶格失配而是通过在局部区域形成位错来释放。由于Ni基相中Ni3Al相的周围差异，形成的位错是不同的。
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