First-principles study on the solute-induced low diffusion and self-trapping of helium in fcc iron

The addition of alloying elements plays an essential role in the behaviors of helium (He) produced by transmutation in metal alloys. The effects of solutes (Ni, Cr, Ti, P, Si, and C) on the behavior of He and He–He pairs in face-centered cubic (fcc) iron were investigated via first-principles calcul...

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Veröffentlicht in:	Journal of nuclear materials 2022-05, Vol.563, p.153613, Article 153613
Hauptverfasser:	Rao, Kui, Liu, Zi-Ran, He, Xin-Fu, Yang, Wen
Format:	Artikel
Sprache:	eng
Schlagworte:	Alloying elements Binding energy Chromium Density functional theory Diffusion Energy fcc Fe First principles First-principles calculations Helium Iron Mathematical analysis Nickel Silicon Solutes Thermodynamics Titanium Transmutation Trapping
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