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Chin. Phys. B, 2012, Vol. 21(8): 087102    DOI: 10.1088/1674-1056/21/8/087102

Energetics and electronic structure of refractory elements in the dislocation of NiAl

Chen Li-Qun (陈丽群)a, Peng Xiao-Fang (彭小方)a, Yu Tao (于涛)b
a College of Sciences, Central South University of Forestry & Technology, Changsha 410004, China;
b Central Iron and Steel Research Institute, Beijing 100081, China
Abstract  Using the DMol and the discrete variational method within the framework of density functional theory, we study the alloying effects of Nb, Ti, and V in the [100] (010) edge dislocation core of NiAl. We find that when Nb (Ti, V) is substituted for Al in the center-Al, the binding energy of the system reduces 3.00 eV (2.98 eV, 2.66 eV). When Nb (Ti, V) is substituted for Ni in the center-Ni, the binding energy of the system reduces only 0.47 eV (0.16 eV, 0.09 eV). This shows that Nb (Ti, V) exhibits a strong Al site preference, which is in agreement with experimental and other theoretical results. The analyses of the charge distribution, the interatomic energy and the partial density of states show that some charge accumulations appear between impurity atom and Ni atoms, and the strong bonding states are formed between impurity atom and neighbouring host atoms due mainly to the hybridization of 4d5s(3d4s) orbitals of impurity atom and 3d4s4p orbitals of host Ni atoms. The impurity induces a strong pinning effect on the [100] (010) edge dislocation motion in NiAl, which is related to the mechanical properties of NiAl alloy.
Keywords:  electronic structure      dislocation      intermetallic compounds      impurity  
Received:  12 January 2012      Revised:  12 February 2012      Accepted manuscript online: 
PACS:  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  71.55.Ak (Metals, semimetals, and alloys)  
  61.72.Lk (Linear defects: dislocations, disclinations) (Impurity distribution)  
Fund: Project supported by the National Basic Research Program of China (Grant No. 2011CB606402).
Corresponding Authors:  Chen Li-Qun     E-mail:

Cite this article: 

Chen Li-Qun (陈丽群), Peng Xiao-Fang (彭小方), Yu Tao (于涛) Energetics and electronic structure of refractory elements in the dislocation of NiAl 2012 Chin. Phys. B 21 087102

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