Ab initio atomistic thermodynamics study on the oxidation mechanism of binary and ternary alloy surfaces

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

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Author(s)

  • Shi-Yu Liu
  • Shiyang Liu
  • De-Jun Li
  • Sanwu Wang
  • Jing Guo

Detail(s)

Original languageEnglish
Article number64705
Journal / PublicationJournal of Chemical Physics
Volume142
Issue number6
Online published11 Feb 2015
Publication statusPublished - 14 Feb 2015

Link(s)

Abstract

Utilizing a combination of ab initio density-functional theory and thermodynamics formalism, we have established the microscopic mechanisms for oxidation of the binary and ternary alloy surfaces and provided a clear explanation for the experimental results of the oxidation. We construct three-dimensional surface phase diagrams (SPDs) for oxygen adsorption on three different Nb-X(110) (X = Ti, Al or Si) binary alloy surfaces. On the basis of the obtained SPDs, we conclude a general microscopic mechanism for the thermodynamic oxidation, that is, under O-rich conditions, a uniform single-phase SPD (type I) and a nonuniform double-phase SPD (type II) correspond to the sustained complete selective oxidation and the non-sustained partial selective oxidation by adding the X element, respectively. Furthermore, by revealing the framework of thermodynamics for the oxidation mechanism of ternary alloys through the comparison of the surface energies of two separated binary alloys, we provide an understanding for the selective oxidation behavior of the Nb ternary alloy surfaces. Using these general microscopic mechanisms, one could predict the oxidation behavior of any binary and multi-component alloy surfaces based on thermodynamics considerations.

Research Area(s)

Citation Format(s)

Ab initio atomistic thermodynamics study on the oxidation mechanism of binary and ternary alloy surfaces. / Liu, Shi-Yu; Liu, Shiyang; Li, De-Jun et al.
In: Journal of Chemical Physics, Vol. 142, No. 6, 64705, 14.02.2015.

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

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