Existence patterns of Dy in β-NiAl from first-principles calculations

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• 作者：Tian Zhang ; Hong-Bo Guo ; Sheng-Kai Gong ; Hui-Bin Xu
• 关键词：Existence pattern ; Dy ; Al vacancies ; First ; principles
• 刊名：Rare Metals
• 出版年：2016
• 出版时间：April 2016
• 年：2016
• 卷：35
• 期：4
• 页码：356-360
• 全文大小：498 KB
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• 作者单位：Tian Zhang (1)
  Hong-Bo Guo (1)
  Sheng-Kai Gong (1)
  Hui-Bin Xu (1)
  
  1. School of Materials Science and Engineering, Beihang University, Beijing, 100191, China
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Metallic Materials
  Chinese Library of Science
  
• 出版者：Journal Publishing Center of University of Science and Technology Beijing, in co-publication with Sp
• ISSN：1867-7185

文摘

Intermetallic compound β-NiAl is a promising material in high temperature applications due to its high melting temperature, high strength, low density, and good oxidation resistance. However, its application remains limited because of its relatively poor cyclic oxidation resistance. Addition of reactive element (RE) Dy can improve the cyclic oxidation of NiAl alloys significantly. However, the mechanism of Dy addition is not clear. Even the existence pattern of Dy in NiAl is unspecified. Therefore, in the present study, the impurity formation energies of Dy in stoichiometric NiAl, Ni-rich, and Al-rich NiAl for the substitution cases were studied by first-principles density functional theory. The results show that Dy could hardly substitute for either Ni or Al atoms in NiAl. However, calculations for dissolution energies show that Dy could be easily dissolved in Al vacancies in all three types of NiAl, which provides a new existence pattern of Dy in NiAl beyond experimental detection.