The stability of vacancy clusters and their effect on helium behaviors in 3C-SiC
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DOI: 10.1016/j.jnucmat.2018.03.010
Abstract: Abstract We have carried out systematical ab initio calculations to study the stability of vacancy clusters and their effect on helium behaviors in 3C-SiC. It is found that the formation energies of vacancy clusters containing… read more here.
Keywords: effect helium; clusters effect; vacancy; stability vacancy ... See more keywords
Stability of X-C-vacancy complexes (X=H, He) in vanadium from first principles investigations
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DOI: 10.1016/j.jnucmat.2018.04.013
Abstract: Abstract We investigate interstitial C interactions with H/He, stability of C n -vacancy/H n -C-vacancy/He n -C-vacancy complexes ( n = 1–5) and trapping of H/He in C-vacancy/C 2 -vacancy/H-He-C-vacancy in bcc vanadium using first-principles calculations.… read more here.
Keywords: vacancy vacancy; vacancy; vacancy complexes; stability vacancy ... See more keywords
Stability of vacancy-type defect clusters in Ni based on first-principles and molecular dynamics simulations☆
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DOI: 10.1016/j.scriptamat.2017.10.003
Abstract: Abstract 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… read more here.
Keywords: molecular dynamics; vacancy; stability vacancy; vacancy type ... See more keywords