Abstract
The adhesion at the Ti3Al/Al2O3 internal interface is estimated in dependence on interfacial layer composition and contact configuration using ab initio method. The influence of 4d-transition metals and elements of IIIA and IVA groups on the adhesion at this interface is studied. We demonstrate that all considered impurities on both Ti- and Al-site in the interfacial layer of the alloy lead to a decrease of the work of separation excepting the elements of IVB–VIB groups on the Al-site. Some structural and electronic characteristics such as local densities of states, distribution of the charge density difference, overlap population, charge transfer are discussed to explain the impurity influence on the adhesion at the interface.
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