114 citations · 324 across the 5 of their papers we have counts for
5 papers · 1 filter
Interplay of anionic quasi-atom and interstitial point defects in electrides: abnormal interstice occupation and colossal charge state of point defects in dense FCC-lithium
L. Zhang, Q. Wu, S. Li +4
Electrides are an emerging class of materials with highly-localized electrons in the interstices of a crystal that behave as anions. The presence of these unusual interstitial quas…
Interplay of defect cluster and the stability of xenon in uranium dioxide by density functional calculations
Hua Y. Geng, Ying Chen, Yasunori Kaneta +2
Self-defect clusters in bulk matrix might affect the thermodynamic behavior of fission gases in nuclear fuel such as uranium dioxide. With first-principles LSDA+U calculations and…
Ab initio investigation on oxygen defect clusters in UO2+x
Hua Y. Geng, Ying Chen, Yasunori Kaneta +1
By first-principles LSDA+U calculations, we revealed that the current physical picture of defective uranium dioxide suggested solely by neutron diffraction analysis is unsatisfacto…
Stability mechanism of cuboctahedral clusters in UO2: First-principles calculations
Hua Y. Geng, Ying Chen, Yasunori Kaneta +1
The stability mechanism of cuboctahedral clusters in nonstoichiometric uranium dioxide is investigated by first-principles LSDA+U method. Calculations reveal that the structural st…
Point defects and clustering in uranium dioxide by LSDA+U calculations
Hua Y. Geng, Ying Chen, Yasunori Kaneta +3
A comprehensive investigation on point defects and their clustering behavior in nonstoichiometric uranium dioxide UO2+x is carried out using LSDA+U method based on density function…