高通量计算辅助镍基高温合金中Re、Ru元素的交互作用探究

Interaction of Elements Re and Ru in Nickel-Based Superalloys Assisted by High-Throughput Calculations

摘要:

为探究Re、Ru元素之间复杂的交互作用机制，借助高通量计算建立了包含成分、微观组织参数、动力学参数、物性参数及宏观性能的数据集，有效降低了实验成本和时间。结果表明，Re、Ru的加入分别通过降低有效扩散系数和合金堆垛层错能以提高合金的蠕变寿命。Ru元素降低合金堆垛层错能、降低γ'相反相畴界能以及Ru的固溶强化作用共同影响合金的屈服强度，使屈服强度未发生显著变化。同时，在研究的4种合金体系中，Re元素显著促进tcp相析出，而Ru元素的加入并未对tcp相的析出起抑制或促进作用，并通过元素分配行为及镍基高温合金相稳定结构图分析Ru对tcp相的析出起抑制还是促进作用。

Abstract:

To investigate the complex interaction mechanism between elements Re and Ru, a dataset containing composition, microstructural parameters, kinetic parameters, physical parameters and macroscopic properties with the aid of high-throughput calculations were established, which effectively reduces the experimental cost and time. Results show that the addition of Re and Ru improves the creep life of the alloys by lowering the effective diffusion coefficient and stacking dislocation energy. The addition of the element Ru reduces the stacking dislocation energy and the antiphase domain energy, which in combination with the solid solution strengthening of Ru together affect the yield strength of the alloys, resulting in no significant change in the yield strength. At the same time, the four alloy systems were studied, element Re significantly promotes the tcp phase precipitation, while element Ru does not inhibit or promote the tcp phase precipitation. The element distribution behavior and the phase stability structure diagram of nickel-based superalloy was analyzed whether Ru inhibited or promoted the tcp phase precipitation.