First principles calculations of alloying element diffusion coefficients in Ni using the five-frequency model

doi:10.1088/1674-1056/21/10/109102

Abstract The diffusion coefficients of several alloying elements (Al, Mo, Co, Ta, Ru, W, Cr, Re) in Ni are directly calculated using the five-frequency model and the first principles density functional theory. The correlation factors provided by the five-frequency model are explicitly calculated. The calculated diffusion coefficients show their excellent agreement with the available experimental data. Both the diffusion pre-factor (D₀) and the activation energy (Q) of impurity diffusion are obtained. The diffusion coefficients above 700 K are sorted in the following order: D_Al>D_Cr>D_Co>D_Ta>D_Mo>D_Ru>D_W>D_Re. It is found that there is a positive correlation between the atomic radius of the solute and the jump energy of Ni that results in the rotation of the solute-vacancy pair (E₁). The value of E₂-E₁ (E₂ is the solute diffusion energy) and the correlation factor each also show a positive correlation. The larger atoms in the same series have lower diffusion activation energies and faster diffusion coefficients.

Keywords: first-principles theory diffusion coefficients alloying element superalloy activation energy and diffusion pre-factor

Received: 29 February 2012
Revised: 08 May 2012
Accepted manuscript online:

PACS:	91.60.Dc	(Plasticity, diffusion, and creep)
	66.10.C-	(Diffusion and thermal diffusion)
	66.10.cg	(Mass diffusion, including self-diffusion, mutual diffusion, tracer diffusion, etc.)
	66.30.-h	(Diffusion in solids)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 50971005).

Corresponding Authors: Wu Qiong, Gong Sheng-Kai
E-mail: queong@126.com; gongsk@buaa.edu.cn

Cite this article:

Wu Qiong (吴琼), Li Shu-Suo (李树索), Ma Yue (马岳), Gong Sheng-Kai (宫声凯) First principles calculations of alloying element diffusion coefficients in Ni using the five-frequency model 2012 Chin. Phys. B 21 109102

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First principles calculations of alloying element diffusion coefficients in Ni using the five-frequency model

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