镍基高温合金中<strong>S</strong>元素对基体与热障涂层界面稳定性的影响

doi:10.11900/0412.1961.2022.00611

金属学报

2024, Vol. 60

Issue (9): 1250-1264 DOI: 10.11900/0412.1961.2022.00611

研究论文

本期目录 | 过刊浏览

镍基高温合金中S元素对基体与热障涂层界面稳定性的影响

王京京¹, 姚志浩¹(

), 张鹏¹, 赵杰¹, 张迈¹, 王蕾², 董建新¹, 陈迎³

^1.北京科技大学材料科学与工程学院北京 100083
^2.北京科技大学物理系北京 100083
^3.Fracture and Reliability Research Institute, Tohoku University, 6-6-11 Aramakiaza-Aoba, Aoba-ku, Sendai 980-8579, Japan

Effect of Element S on Interfacial Stability of Matrix and Thermal Barrier Coating in Nickle-Based Superalloys

WANG Jingjing¹, YAO Zhihao¹(

), ZHANG Peng¹, ZHAO Jie¹, ZHANG Mai¹, WANG Lei², DONG Jianxin¹, CHEN Ying³

^1.School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China
^2.Department of Physics, University of Science and Technology Beijing, Beijing 100083, China
^3.Fracture and Reliability Research Institute, Tohoku University, 6-6-11 Aramakiaza-Aoba, Aoba-ku, Sendai 980-8579, Japan

引用本文:

王京京, 姚志浩, 张鹏, 赵杰, 张迈, 王蕾, 董建新, 陈迎. 镍基高温合金中S元素对基体与热障涂层界面稳定性的影响[J]. 金属学报, 2024, 60(9): 1250-1264.
Jingjing WANG, Zhihao YAO, Peng ZHANG, Jie ZHAO, Mai ZHANG, Lei WANG, Jianxin DONG, Ying CHEN. Effect of Element S on Interfacial Stability of Matrix and Thermal Barrier Coating in Nickle-Based Superalloys[J]. Acta Metall Sin, 2024, 60(9): 1250-1264.

全文: PDF(3210 KB) HTML

摘要:

镍基高温合金中的S元素会对合金性能产生负面影响，在服役过程中含S体系的界面处会发生氧化膜剥落等现象，进而导致合金发生失效。本工作利用第一性原理计算，围绕S元素在镍基高温合金及其涂层的偏聚现象，研究了S元素对合金及NiAl涂层的影响机制。分析了Ni₃Al/NiAl、NiAl/Al₂O₃的纯净界面和含S元素界面2种模型的界面黏附功、偏聚能及界面电荷情况。结果表明，合金中含S元素的体系界面黏附功变小，进而降低了界面稳定性；S元素在各自的体系内均有向界面偏聚的倾向。通过分析其界面电子结构(如二次差分电荷密度、Bader电荷、局域电子密度、态密度等)的演变，发现S元素的存在会减弱界面附近的键合，进而降低局部连接的紧密性。最后揭示了S元素对体系界面稳定性的影响机制。

关键词 ：镍基高温合金, S元素, 界面体系, 电子结构, 第一性原理计算

Abstract：

The existence of elemental S in nickle-based superalloys negatively impacts their performance. The oxide film at the interface of the nickle-based superalloy peels off during the service process, leading to the failure of the alloy. However, the influence mechanism of the elemental S on the interface of the matrix and the coating layer is yet to be studied. Herein, the influence mechanism of the elemental S on the nickle-based superalloy and NiAl coating was studied using the first-principle calculation, especially focusing on the S segregation phenomenon. The interface adhesion work, segregation energy, and interface charge of the pure and S-doped interfaces of Ni₃Al/NiAl and NiAl/Al₂O₃ were analyzed. The calculated results show that the interfacial adhesion work of the system decreases when the elemental S is present, resulting in reduced interface stability; in these systems, the elemental S tends to segregate toward the interface. By analyzing various aspects of the interface electronic structures (such as differential charge density, Bader charge, electron localization function, and densities of states), it was found that the bonding near the interface was weakened in the system with the elemental S, thereby reducing the tightness of the local connection. The influence mechanism of the elemental S on the interfacial stability of the system was finally revealed.

Key words： nickle-based superalloy S element interface system electronic structure first-principle calculation

收稿日期: 2022-12-01

ZTFLH:

TG146.1

基金资助:国家自然科学基金项目(51771017,52271087)

通讯作者: 姚志浩，zhihaoyao@ustb.edu.cn，主要从事高温合金及计算材料学研究

Corresponding author: YAO Zhihao, professor, Tel: 13671347055, E-mail: zhihaoyao@ustb.edu.cn

作者简介: 王京京，女，2001年生，硕士生

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https://www.ams.org.cn/CN/10.11900/0412.1961.2022.00611 或 https://www.ams.org.cn/CN/Y2024/V60/I9/1250

图1 具有热障涂层的镍基高温合金截面显微组织及合金基体-粘结层-热障涂层示意图

图2 Ni3Al单胞模型和NiAl单胞模型

图3 Ni3Al(111)、NiAl(110)和Al2O3(0001)表面模型

图4 Ni3Al/NiAl相界面模型和NiAl/Al2O3相界面模型

图5 Ni3Al/NiAl界面体系能量-相间距(E-d)图

图6 NiAl/Al2O3界面E-d图

图7 含S元素Ni3Al/NiAl界面体系结构优化前及优化后的模型

图8 含S元素NiAl/Al2O3界面体系结构优化前及优化后的模型

表1 Ni3Al/NiAl界面模型界面黏附功计算值

表2 NiAl/Al2O3界面模型界面黏附功计算数值

图9 含S元素Ni3Al/NiAl体系界面处二次差分电荷密度图

图10 Ni3Al/NiAl界面处S原子附近(010)面电荷密度分布

图11 含S元素NiAl/Al2O3体系界面处二次差分电荷密度图

图12 NiAl/Al2O3界面处S原子附近(010)面电荷密度分布

图13 Ni3Al/NiAl体系中部分原子序号

图14 Ni3Al/NiAl界面近邻原子Bader电荷

表3 Ni3Al/NiAl界面体系Bader电荷转移的统计情况

图15 NiAl/Al2O3体系中部分原子序号

图16 NiAl/Al2O3界面近邻原子Bader电荷转移

表4 NiAl/Al2O3界面体系Bader电荷转移的统计情况

图17 Ni3Al/NiAl体系(010)截面的电子局域化函数(ELF)投影图

图18 NiAl/Al2O3体系(010)截面的ELF投影图

图19 Ni3Al/NiAl界面体系的总态密度(TDOS)

图20 Ni3Al/NiAl界面体系S原子及其近邻Al、Ni原子的局域分波态密度(LPDOS)图

图21 NiAl/Al2O3界面体系的TDOS图

图22 NiAl/Al2O3界面体系S原子及其近邻AlAl2O3、O、NiNiAl、AlNiAl原子的LPDOS图

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