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Site preference of refractory elements in γ′-Ni3Al alloyed with Ru

机译：Ru合金化的α-Ni 3 Al中难熔元素的位点偏爱

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摘要

The influence of ruthenium (Ru) on the partitioning behavior of W, Re and Cr in γ′-Ni3Al has been studied using the Dmol3 method based on the density functional theory. The calculated results show that W, Re and Cr have a preference for the Ni site in γ′-Ni3Al alloyed with Ru. When Ru substitutes the central Ni atom, the site preference for W, Re and Cr varies. Furthermore, an electronic structure analysis of the alloy in terms of the Mulliken population and partial density of states was performed to elucidate the alloying mechanism of Ru in γ′-Ni3Al. The results show that the strengthening effect of Ru in the alloy arises from a reduction in the binding energy of Ru as well as p-orbital hybridization between Ru and the host atoms.View full textDownload full textKeywordssite preference, ruthenium, electronic structure, atomic structure, Ni-based superalloys, computer simulation, nickel-aluminum alloysRelated var addthis_config = { ui_cobrand: "Taylor & Francis Online", services_compact: "citeulike,netvibes,twitter,technorati,delicious,linkedin,facebook,stumbleupon,digg,google,more", pubid: "ra-4dff56cd6bb1830b" }; Add to shortlist Link Permalink http://dx.doi.org/10.1080/09500839.2012.687838
机译：使用Dmol3方法基于密度泛函理论研究了钌（Ru）对W，Re和Cr在γ-Ni 3 Al中的分配行为的影响。计算结果表明，W，Re和Cr优先于与Ru合金化的β-Ni 3 Al中的Ni位置。当Ru取代中心Ni原子时，W，Re和Cr的位点偏好会发生变化。此外，进行了电子结构的Mulliken种群和部分状态密度合金的电子结构分析，以阐明β-Ni 3 Al中Ru的合金化机理。结果表明，Ru在合金中的强化作用是由于Ru的结合能降低以及Ru与主体原子之间的p轨道杂化所致。查看全文下载全文关键词位置偏好，钌，电子结构，原子结构，镍基高温合金，计算机模拟，镍铝合金“，pubid：” ra-4dff56cd6bb1830b“};添加到候选列表链接永久链接http://dx.doi.org/10.1080/09500839.2012.687838

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