Article ID Journal Published Year Pages File Type
1559811 Computational Materials Science 2016 10 Pages PDF
Abstract
The optimized positions of oxygen atoms (blue) inside the cavity made by a single vacancy in nickel, obtained using the atomistic ReaxFF potential. The Ni atoms forming the cavity walls are depicted using a color scale reflecting their charges.155
Keywords
Related Topics
Physical Sciences and Engineering Engineering Computational Mechanics
Preview
Stability of vacancy-oxygen complexes in bulk nickel: Atomistic and ab initio calculations
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