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
Spontaneous Abiotic Reduction of Arsenate to Arsenite Mediated by Structural Fe(II) Resulting from Abundant Oxygen Vacancy Clusters in Poorly Crystalline Ferrihydrite in Drought Environments.
Sign Up to like & getrecommendations! Published in 2025 at "Environmental science & technology"
DOI: 10.1021/acs.est.4c10674
Abstract: The reduction of As(V) to As(III) has been proposed as an undesirable process, increasing the mobility and toxicity of arsenic. Although most studies revealed that As(V) reduction occurs in the aqueous phase, it remains unclear… read more here.
Keywords: spectroscopy; abiotic reduction; oxygen vacancy; vacancy clusters ... See more keywords
Nitrogen Complex-Driven Vacancy Cluster in Group-III Nitrides.
Sign Up to like & getrecommendations! Published in 2024 at "ACS applied materials & interfaces"
DOI: 10.1021/acsami.4c13648
Abstract: A series of experiments have elucidated the primary defects in group-III nitride epilayers, identifying vacancy clusters due to cation migration at interfaces to mitigate strained lattice. While the occurrence of these defects is well-documented, the… read more here.
Keywords: vacancy clusters; nitrogen complex; vacancy; group iii ... See more keywords
Vacancies at the Cu–Nb semicoherent interface
Sign Up to like & getrecommendations! Published in 2017 at "Modelling and Simulation in Materials Science and Engineering"
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
Sign Up to like & getrecommendations! Published in 2019 at "Nuclear Fusion"
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
Sign Up to like & getrecommendations! Published in 2023 at "Nanomaterials"
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