First-principles study of He behavior in a NiCoFeCr concentrated solid–solution alloy

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journal

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Original languageEnglish
Pages (from-to)188-193
Journal / PublicationMaterials Research Letters
Issue number5
Online published3 Feb 2019
Publication statusPublished - 2019



The unusual mechanical and radiation properties found in concentrated solid–solution alloys (CSAs) make them promising candidate materials in nuclear applications. In this work, He behavior in a typical CSA, NiCFeCr, is assessed by first-principles calculations. Our results suggest that the energy difference of He in substitutional and interstitial sites is greatly reduced. The energy barriers of He through both interstitial and substitutional diffusion are much higher than those in pure Ni, indicating slower He dynamics in CSAs. The calculated activation energies show that the dissociation mechanism is more favorable in NiCoFeCr, which helps to suppress He growth as observed experimentally.

Research Area(s)

  • ab initio calculations, concentrated solid–solution alloys, defect properties, Helium bubble, radiation damage

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