The Site Preference of Alloying Element Zr in NiAl Dislocation Core and its Effects on Bond Characters

Li Qun Chen; Zheng Chen Qiu

doi:10.4028/www.scientific.net/DDF.344.19

Paper Titles

Investigating the Pitting Resistance of 316 Stainless Steel in Ringer's Solution Using the Cyclic Polarization Technique
p.1

Effect of Different Modifiers on Microstructure and Strength of Locally Developed A356 Al-Si Alloy
p.9

The Site Preference of Alloying Element Zr in NiAl Dislocation Core and its Effects on Bond Characters
p.19

Studying the Effect of Different Combinations of Salt Modifier on the Mechanical Properties and Microstructure of A356 Al-Si Alloy
p.27

Quasicrystalline Phase Formation in High Frequency Induction Melted Al₈₀Cu₁₄Fe₆ Alloy
p.37

Numerical Investigation of the Effect of Sprue Base Design on the Flow Pattern of Aluminum Gravity Casting
p.43

Evaluation of Surface Preparation Techniques for Steel Substrates Prior to Coating Application
p.55

Thermal Desorption of Hydrogen from AISI 316L Stainless Steel and Pure Nickel
p.71

Structural and Concentration Heterogeneities during Formation of Silicide Phases in the Thin Film System Ti(5nm)/Ni(24nm)/Si(001)
p.79

HomeDefect and Diffusion ForumDefect and Diffusion Forum Vol. 344The Site Preference of Alloying Element Zr in NiAl...

The Site Preference of Alloying Element Zr in NiAl Dislocation Core and its Effects on Bond Characters

Abstract:

NiAl is one kind of high-temperature alloys with broad potential applications in aerospace industry. Its mechanical properties are believed to be largely related to the dislocation behavior and impurity-dislocation interaction. In the paper we report first principles study of the alloying effect of Zr in the [10(010) edge dislocation core of NiAl. The binding energy of doping system decreases 3.77 eV when a Zr atom substituted for an Al, only decreases 1.06 eV with substitution for a Ni atom. The result of the binding energy shows that a Zr atom prefers to occupy an Al site in the dislocation core of NiAl. The analyses of the charge distribution, the interatomic energy and the partial density of states suggest that Zr will greatly enhance the interaction between Zr atom and neighboring host atoms, as well as that between host atoms. These results show that the alloying element Zr induced pinning effect on the edge dislocation motion is predicted, and could be helpful for understanding microscopic mechanisms of alloying-induce hardening in NiAl alloy.