The correlation between Re and P and their synergetic effect on the rupture strength of the γ-Ni/γ′-Ni3Al interface

Peng, Li; Peng, Ping; Liu, Yunguo; He, Shuang; Wei, Hua; Jin, Tao; Hu, Z. Q.

doi:10.1016/j.commatsci.2012.06.030

Cited by 21 publications

(3 citation statements)

References 53 publications

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“…Chen et al 6 investigated the strengthening effect of alloying elements on the Ni/Ni 3 Al interface by calculating the bond orders, and showed that the rupture strength of Nibased SC superalloys can be improved by Re, Ta, W, and Mo. Other studies [7][8][9][10][11] have found that the binding strength, ductility, rupture strength, and toughness of the g/g 0 interface can be improved by the addition of the refractory elements Re and Ru. Moreover, it has been reported that Co has little effect on improving the strength of the g/g 0 interface.…”

Section: Introductionmentioning

confidence: 99%

Influence of the alloying elements Re, Co and W on the propagation of the Ni/Ni₃Al interface crack

Liu

Wang

2015

RSC Adv.

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The influence of the alloying elements Re, Co and W on the propagation of the (010) [101] Ni/Ni 3 Al interface crack has been investigated by molecular dynamics simulations and the discrete-variational method. The simulation results show that the interface crack propagates in a brittle manner at low temperature (5 K), but in ductile manner at high temperature (1273 K), both with and without the addition of alloying elements. Owing to the scientific and technological importance of superalloys, the effects of the chemical bonding behavior between the alloying element X (X = Re, Co, or W) and Ni atoms on the crack shape, crack propagation velocity, and dislocation emission were investigated. At low temperature, the alloying elements Re and W inhibit the propagation of the Ni/Ni 3 Al interface crack, while at high temperature Re, Co and W can improve the ductility of Ni-based single-crystal superalloys. Furthermore, the adhesion work of the interface, surface energy, and unstable stacking energy were calculated to understand the propagation mechanism of the Ni/Ni 3 Al interface crack because of alloying element addition. The results of this study may provide useful information for the design of Ni-based superalloys.

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Section: Introductionmentioning

confidence: 99%

Influence of the alloying elements Re, Co and W on the propagation of the Ni/Ni₃Al interface crack

Liu

Wang

2015

RSC Adv.

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“…[6,7] The synergistic effect of Re with other elements contributes to the strength of Ni-based superalloys. [8][9][10] Liu and Wang [11] studied the dislocation-doping complex in γ phase of Ni-based superalloys using lattice Green-function multiscale method. According to their study, the strengthening effect of Re can be attributed to the partitioning of Re in γ phase and its strong chemical interactions with dislocation.…”

Section: Introductionmentioning

confidence: 99%

Re effects in model Ni-based superalloys investigated with first-principles calculations and atom probe tomography*

Wang

et al. 2020

Chinese Phys. B

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The phase partition and site preference of Re atoms in a ternary Ni–Al–Re model alloy, including the electronic structure of different Re configurations, are investigated with first-principles calculations and atom probe tomography. The Re distribution of single, nearest neighbor (NN), next-nearest neighbor (NNN), and cluster configurations are respectively designed in the models with γ and γ′ phases. The results show that the Re atoms tend to entering γ′ phase and the Re atoms prefer to occupy the Al sites in γ′ phase. The Re cluster with a combination of NN and NNN Re–Re pair configuration is not preferred than the isolated Re atom in the Ni-based superalloys, and the configuration with isolated Re atom is more preferred in the system. Especially, the electronic states are analyzed and the energetic parameters are calculated. The electronic structure analyses show there exists strong Ni–Re electronic interaction and it is mainly contributed by the d–d hybridization. The characteristic features of the electronic states of the Re doping effects are also given. It is also found that Re atoms prefer the Al sites in γ′ side at the interface. The density of states at or near the Fermi level and the d–d hybridizations of NN Ni–Re are found to be important in the systems.

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“…大量的 γ/γ′相界面。γ/γ′相界是镍基单晶超合金中的主要结构缺陷，在很大程度上可以影响镍基单晶合金的力学性能 [3] 。高温合金的组成、结构和性能是紧密相关的。镍基高温合金中还含有很多种合金元素 [4,5] ，其力学性能也会受到合金原子在 γ/γ′界面处分布的影响，在合金中掺杂一定量的合金化元素就可以对合金力学性能起到改善作用。 Chen 等人 [6] 研究了多种元素在 Ni/Ni 3 Al 相界面上的强化效果及其机理，使用第一性原理计算了 Mo、W、Ti、Re、Cr 等元素添加前后界面剪切强度和结合强度，发现 W 对剪切强度增强效果最好，Mo 对界面结合强度增强效果最好，也发现增强背后的机理是大多数合金原子与近邻的 Ni 原子之间会产生强成键作用；通过研究 S 掺杂在界面中的成键特性发现界面处 S 与 Ni 原子间形成的强键是导致界面硫脆的主要原因 [7] 。在断裂强度方面的研究，Gong [8] 等人研究了 Re、Ru、Ta、Cr、W、Co 等金属元素添加对界面的强化作用，通过计算界面断裂功发现对界面断裂强度提升效果最好的是 Re 元素，Co 元素的作用效果较差。Peng 等人 [9][10][11][12] Re 和 P 进行在界面的协同化研究， Re-P 原子对相互排斥但 Re 的添加对 P 的分布位置无影响。温玉锋 [13] 等人采用第一性原理方法对层错能进行了计算研究，发现合金原子与 Ni 原子之间半径差的不同以及价电子数差的不同都会对层错能大小 3 产生影响，但合金化原子掺杂与否对层错能的影响更为重要，其中 Re、W、Mo 元素对合金固溶强化效果最好。Zhu [14] 等人也利用第一原理方法从形成能、断裂能以及层错能角度研究了合金化元素 Re、 Ta 和 W 元素对 Ni/Ni 3 Al 界面的强化行为，得出合金原子对界面的强化行为是通过与近邻 Ni 原子的杂化来完成的，其中 Re 原子的杂化行为最强。 Zhao [15] 等人研究了在界面上 Ni 空位的存在对合金元素占位分配的影响以及空位与合金元素对界面强度的协同作用，发现除 Cr 元素之外，Ni 空位的存在不会改变合金元素的占位，而且当界面中存在空位时合金元素依然对界面表现出强化效果，其中 Re 元素的作用效果是最突出的，提高了合金的蠕变性能。孙敏 [16] 等人进行了关于纯界面和 Re 掺杂界面的空位计算，结合攀爬图像-微动弹性带(CI-NEB)方法进行密度泛函理论计算研究了镍基单晶高温合金的扩散现象，描述了空位介导的扩散的四种情况的理论模型以及扩散过程，计算了空位形成能，迁移能和活化能，并研究扩散行为的电子效应。 Re 可以显著提高镍基单晶高温合金的蠕变和疲劳断裂强度 [17] ，这是通过 Re 进入合金的 γ 基体中阻碍位错运动来实现的 [18] ，进入 γ′相的也可以产生对 γ′相的强化作用 [19] 。而 Ta 是一种具有高熔点且能对合金起到固溶强化作用的合金元素，…”

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Effect of Ta and Re on the fracture strength and creep strength of Ni/Ni3Al interface

Xuelan¹,

Xiao-qing²,

Mengyuan³

et al. 2023

Acta Phys. Sin.

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The first principle method based on density functional theory and generalized gradient approximation is used to investigate the interaction of Ta and Re elements in Ni/Ni3Al interface and their influence on the interface strength. According to the calculation of the dissolution energy of these two alloying elements at 7 different positions, it can be concluded that in most of the stoichiometric ranges, Ta atoms preferentially occupy Ni site in the γ phase, while Re atoms occupy preferentially Al site in γ' phase. The doping positions do not change when these two atoms are co alloyed. The calculation of Griffith fracture work of Ni/Ni3Al interface system shows that the doping of Ta atoms can improve the interface fracture strength of the phase boundary region between the γ/γ' coherent atomic layer and γ atomic layer. The interface is easier to fracture at the phase boundary area between γ/γ' coherent atomic layer and γ' atomic layer after Ta atoms doped. Doping of Re atom can improve the interface fracture strength of the phase boundary region between γ/γ' coherent atomic layer and γ' atomic layer. The interface is easier to break at the phase boundary area between γ/γ' coherent atomic layer and γ atomic layer. The calculation results of the unstable stacking fault energy under the interface slip system before and after Ta and Re alloying show that the doping of these two types of atoms increases the value of the unstable stacking fault energy of the interface, and the slip system becomes difficult to start, which enhances the ability of the interface to block the movement of dislocations, thus enhances the creep strength of the nickel base superalloy. When doping Re atoms, the effect is greater, and the unstable stacking fault energy of the interface increases by 11.1%, which is better for improving the creep strength of the system. By studying the influence of alloying atoms on the path of vacancy migration and the energy barrier, it is concluded that the doping of Ta and Re atoms can increase the vacancy formation energy and the potential barrier of vacancy migration at the interface. The doping of Re atoms increases the migration energy barriers on both sides of the interface, and the doping of Ta atoms increases the migration energy barriers of γ phase. The increase of the migration barrier hinders the emission and absorption of vacancies, thereby improving the creep ability of the alloy.

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The correlation between Re and P and their synergetic effect on the rupture strength of the γ-Ni/γ′-Ni3Al interface

Cited by 21 publications

References 53 publications

Influence of the alloying elements Re, Co and W on the propagation of the Ni/Ni₃Al interface crack

Influence of the alloying elements Re, Co and W on the propagation of the Ni/Ni₃Al interface crack

Re effects in model Ni-based superalloys investigated with first-principles calculations and atom probe tomography*

Effect of Ta and Re on the fracture strength and creep strength of Ni/Ni<sub>3</sub>Al interface

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The correlation between Re and P and their synergetic effect on the rupture strength of the γ-Ni/γ′-Ni3Al interface

Cited by 21 publications

References 53 publications

Influence of the alloying elements Re, Co and W on the propagation of the Ni/Ni3Al interface crack

Influence of the alloying elements Re, Co and W on the propagation of the Ni/Ni3Al interface crack

Re effects in model Ni-based superalloys investigated with first-principles calculations and atom probe tomography*

Effect of Ta and Re on the fracture strength and creep strength of Ni/Ni<sub>3</sub>Al interface

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Influence of the alloying elements Re, Co and W on the propagation of the Ni/Ni₃Al interface crack

Influence of the alloying elements Re, Co and W on the propagation of the Ni/Ni₃Al interface crack