The stability of vacancy clusters and their effect on helium behaviors in 3C-SiC
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Nuclear Materials"
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
Atomistic modeling of out-of-pile xenon diffusion by vacancy clusters in UO2
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Nuclear Materials"
DOI: 10.1016/j.jnucmat.2019.03.050
Abstract: Abstract Diffusion of Xe atoms in UO2 fuel is important for nuclear fuel performance, and is enabled by interaction with U and O vacancies. Previous work using atomistic calculations based on density functional theory (DFT)… read more here.
Keywords: atomistic modeling; diffusivity; diffusion; vacancy ... See more keywords
Vacancies at the Cu–Nb semicoherent interface
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DOI: 10.1088/1361-651x/25/2/025012
Abstract: We present the 0 K structures and formation energies for vacancy clusters of up to four vacancies and migration barriers for a single vacancy at a semicoherent Kurdjumov–Sachs Cu–Nb interface using ab initio calculations. Two… read more here.
Keywords: four vacancies; vacancy; semicoherent interface; vacancy clusters ... See more keywords
Characterization of the energetics and configurations of hydrogen in vacancy clusters in tungsten
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DOI: 10.1088/1741-4326/ab36a4
Abstract: We have explored the retention of hydrogen (H) in tungsten (W) by investigating its dissolution and aggregation in vacancy clusters (VCs) using a first-principles method and thermodynamic models. The solution energy of a single H… read more here.
Keywords: energetics configurations; characterization energetics; configurations hydrogen; vacancy ... See more keywords
Structure and Migration Mechanisms of Small Vacancy Clusters in Cu: A Combined EAM and DFT Study
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DOI: 10.3390/nano13091464
Abstract: Voids in face-centered cubic (fcc) metals are commonly assumed to form via the aggregation of vacancies; however, the mechanisms of vacancy clustering and diffusion are not fully understood. In this study, we use computational modeling… read more here.
Keywords: vacancy clusters; structure; vacancy; migration ... See more keywords