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Redox properties of (, Zr, Hf, or Th) solid solutions from first principles calculations
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10.1063/1.2431775
/content/aip/journal/apl/90/3/10.1063/1.2431775
http://aip.metastore.ingenta.com/content/aip/journal/apl/90/3/10.1063/1.2431775
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

(Color online) Vacancy formation energy (, squares and diamonds), relaxation energy (, triangles), and migration barrier (, circles) in pure ceria as well as ceria solid solutions (, where , Zr, Hf, or Th). The and values refer to the left-hand axis and the values to the right-hand axis, as shown by the arrows. The dashed line is given as a guide for the eyes.

Image of FIG. 2.
FIG. 2.

(Color online) Equilibrium temperature of the reaction (, Ti, Zr, Hf, or Th) as a function of for (solid lines) and (dashed lines). The solute atom is indicated at the left and right end points of each line. The arrows indicate the effect of increasing the solute concentration from to . The experimental data (circles) are from Ref. 20.

Image of FIG. 3.
FIG. 3.

Solution energy (, squares and open diamonds) of ions in ceria and the binding energy of solutes and vacancies (, circles). The solution energy refers to the left-hand axis and the binding energy to the right-hand axis, as shown by the arrows. The experimental value is from Ref. 24.

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/content/aip/journal/apl/90/3/10.1063/1.2431775
2007-01-18
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Redox properties of CeO2–MO2 (M=Ti, Zr, Hf, or Th) solid solutions from first principles calculations
http://aip.metastore.ingenta.com/content/aip/journal/apl/90/3/10.1063/1.2431775
10.1063/1.2431775
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