Stability of vacancy-type defect clusters in Ni based on first-principles and molecular dynamics simulations

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

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Original languageEnglish
Pages (from-to)71-75
Journal / PublicationScripta Materialia
Online published17 Oct 2017
Publication statusPublished - 1 Mar 2018
Externally publishedYes


Using first-principles calculations based on density-functional theory, the energetics of different vacancy-type defects, including voids, stacking fault tetrahedra (SFT) and vacancy loops, in Ni are investigated. It is found that voids are more stable than SFT at 0 K, which is also the case after taking into account the volumetric strains. By carrying out ab initio molecular dynamics simulations at temperatures up to 1000 K, direct transformations from vacancy loops and voids into SFT are observed. Our results suggest the importance of temperature effects in determining thermodynamic stability of vacancy clusters in face-centered cubic metals.

Research Area(s)

  • Ab initio molecular dynamics, First-principles calculations, Stacking fault tetrahedra, Vacancy clusters