Equilibrium and adhesion of Nb/sapphire: The effect of oxygen partial pressure
By I. G. Batirev, Ali Alavi, M. Finnis. 2000
158 citations recorded by the source corpus.
We derive a formula, useful for first-principles calculations, which relates the free energy of an oxide/metal interface to the free energies of surfaces and the work of separation of the interface. We distinguish the latter {\it mechanical} quantity from the {\it thermodynamic} work of adhesion, and we describe explicitly how both may be calculated. Our formulae for interfacial and surface energies are cast in terms of quantities which can be calculated or looked up in tables, and include as additional parameters the ambient temperature and partial pressure of oxygen $P_{O_2}$. From total energy calculations for the Nb(111)/alpha-alumina(0001) interface, free Nb and alumina surfaces, we obtain firstly numerical estimates of the works of separation, which are independent of $P_{O_2}$. We then obtain surface energies, interfacial energies and the equilibrium work of adhesion as a function of $P_{O_2}$.
Subfields: Atomic and Molecular Physics, and Optics, Electrical and Electronic Engineering, Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/e44ea3f3be1bdc2b4cb316c845ab0e9ae4807c85
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In Atomic and Molecular Physics, and Optics
In Electrical and Electronic Engineering
In Materials Chemistry
Citations in the corpus
- THE OXIDATION OF NIAL: What Can We Learn from Ab Initio Calculations? (2005, background): “The trick (34, 53) is to invoke a thermodynamic cycle corresponding to formation of some oxide, for which the standard Gibbs free energy of the oxide formation, Goxide(T ), is available from tabulated experimental data.”