Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9837792 | Physica B: Condensed Matter | 2005 | 9 Pages |
Abstract
By use of first-principles DMol method based on density functional theory, we investigated the alloying effect of refractory elements such as Ta and W in a/2 [1 1 0] (0 0 1) misfit dislocation core of the γ/γⲠinterface in single-crystal Ni-base superalloys. The energetic calculations show that both the refractory elements can stabilize the a/2 [1 1 0] (0 0 1) misfit dislocation core. The analysis of the electronic structure indicates that there is charge accumulation between the refractory impurity atom and the neighboring Ni atoms, and the strong bonds between refractory impurities and Ni atoms are mainly due to the hybridization of impurity d-Ni d orbitals. The introduction of the two refractory impurities results in a strong pinning effect on the a/2 [1 1 0] (0 0 1) misfit dislocation motion in the γ/γⲠinterface.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
C.Y. Geng, C.Y. Wang, T. Yu,