中国物理B ›› 2009, Vol. 18 ›› Issue (9): 3928-3933.doi: 10.1088/1674-1056/18/9/052

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Effect of alloying Re and Ru in the edge-dislocation core of the Ni/Ni3Al interface

王聪1, 王崇愚2   

  1. (1)Department of Physics, Tsinghua University, Beijing 100084, China; (2)Department of Physics, Tsinghua University, Beijing 100084, China;The International Center for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China
  • 收稿日期:2008-12-09 修回日期:2009-04-24 出版日期:2009-09-20 发布日期:2009-09-20
  • 基金资助:
    Project supported by the National Key Basic Research Program of China (Grant No 2006CB605102).

Effect of alloying Re and Ru in the edge-dislocation core of the Ni/Ni3Al interface

Wang Cong(王聪)a)† and Wang Chong-Yu(王崇愚)a)b)   

  1. a Department of Physics, Tsinghua University, Beijing 100084, China; b The International Center for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China
  • Received:2008-12-09 Revised:2009-04-24 Online:2009-09-20 Published:2009-09-20
  • Supported by:
    Project supported by the National Key Basic Research Program of China (Grant No 2006CB605102).

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摘要： Investigations of alloying Re and Ru in the [110](001) dislocation core of the Ni/Ni3Al interface were conducted within the framework of density functional theory. The energetic calculations show that both elements can stabilize the [110](001) dislocation core. In the dislocation core region, Re and Ru prefer to substitute for Ni on the site in the γ -phase. Re is easier to segregate into the dislocation core region as compared with Ru; it especially prefers to substitute for Ni on the γ -(Ni)1 site.

Abstract: Investigations of alloying Re and Ru in the [110](001) dislocation core of the Ni/Ni3Al interface were conducted within the framework of density functional theory. The energetic calculations show that both elements can stabilize the [110](001) dislocation core. In the dislocation core region, Re and Ru prefer to substitute for Ni on the site in the $\gamma$-phase. Re is easier to segregate into the dislocation core region as compared with Ru; it especially prefers to substitute for Ni on the $\gamma$-(Ni)1 site.

Key words: nickel alloys, dislocation-structure, ab initio electron theory

中图分类号:  (Composition, segregation; defects and impurities)

  • 68.35.Dv
61.72.Hh (Indirect evidence of dislocations and other defects (resistivity, slip, creep, strains, internal friction, EPR, NMR, etc.)) 64.75.-g (Phase equilibria) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.15.Nc (Total energy and cohesive energy calculations)