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(Color online) Atomic structure of supercells used in this study.
(Color online) Diffusion pathway of atomic oxygen in (a) pure Ni, and (b) Ni-Cr binary alloy; Long horizontal arrows indicate O-O paths, and short tilted arrows O-T-O paths.
(Color online) Energy of oxygen transport calculated by NEB method in (a) pure Ni, and (b) Ni-Cr binary alloy.
Calculated cohesive energy of Ni (eV).
Calculated activation energy of oxygen diffusion in pure nickel and Ni-Cr binary alloy (eV).
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