Abstract In Ni-based single crystal superalloys, ruthenium is sometimes introduced as one of the creep resistances through retarding the thermally-activated deformation processes, such as dislocation glide and climb. In the present study, an embedded-atom-method potential of Ni–Al–Ru system was constructed. Using the present potential, the effect of Ru on the lattice misfit between γ (Ni) and γ ' (Ni3Al) phases was investigated. The results show that Ru doping decreases the lattice misfit, which is consistent with the calculations from first-principles. The interaction between Ru and misfit dislocation was also studied. The results of interaction energy between Ru and misfit dislocation, and the simulations of misfit dislocation motion in the Ru-doping system by molecular dynamics method both show that Ru possesses the pinning effect on the misfit dislocation. These results can provide useful help for further insights of the role of Ru in the alloys.

中文翻译：

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Ni-Al-Ru EAM 潜力的构建及其在错配位错系统中的应用

摘要 在镍基单晶高温合金中，有时会通过延迟热激活变形过程（如位错滑移和爬升）引入钌作为抗蠕变性之一。在本研究中，构建了 Ni-Al-Ru 系统的嵌入原子法势。使用当前电位，研究了 Ru 对 γ (Ni) 和 γ ' (Ni3Al) 相之间的晶格错配的影响。结果表明，Ru 掺杂降低了晶格失配，这与第一性原理的计算一致。还研究了 Ru 和错配位错之间的相互作用。Ru与错配位错相互作用能的结果，分子动力学方法对Ru掺杂体系中错配位错运动的模拟均表明Ru对错配位错具有钉扎作用。这些结果可以为进一步了解 Ru 在合金中的作用提供有用的帮助。