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First-principles study of interstitial diffusion of oxygen in nickel chromium binary alloy
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10.1063/1.3696079
/content/aip/journal/apl/100/13/10.1063/1.3696079
http://aip.metastore.ingenta.com/content/aip/journal/apl/100/13/10.1063/1.3696079

Figures

Image of FIG. 1.
FIG. 1.

(Color online) Atomic structure of supercells used in this study.

Image of FIG. 2.
FIG. 2.

(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.

Image of FIG. 3.
FIG. 3.

(Color online) Energy of oxygen transport calculated by NEB method in (a) pure Ni, and (b) Ni-Cr binary alloy.

Tables

Generic image for table
Table I.

Calculated cohesive energy of Ni (eV).

Generic image for table
Table II.

Calculated activation energy of oxygen diffusion in pure nickel and Ni-Cr binary alloy (eV).

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/content/aip/journal/apl/100/13/10.1063/1.3696079
2012-03-27
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: First-principles study of interstitial diffusion of oxygen in nickel chromium binary alloy
http://aip.metastore.ingenta.com/content/aip/journal/apl/100/13/10.1063/1.3696079
10.1063/1.3696079
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