The impurity influence on the formation of oxide layers on TiAL surface A. V. Bakulin, S. S. Kulkov, A. A. Fuks, S. E. Kulkova
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ArticleSubject(s): оксидные слои | алюминиды титана | легирование сплавов | поверхностные слои сплавов | молибден | танталGenre/Form: статьи в журналах Online resources: Click here to access online
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AIP Conference Proceedings Vol. 2051. P. 020023-1-020023-4Abstract: Using ab initio approach the segregation of 4d impurities to low index TiAl surfaces was studied. The site preference for all considered impurities was determined. We demonstrate that Y, Zr, Nb и Mo prefer to occupy the Ti-sublattice whereas other elements are located mainly on the Al-sublattice in case of their low concentration. The influence of impurities on oxygen adsorption on the stoichiometric γ-TiAl(100) surface is investigated. It is shown that the 4d impurities substituting for Ti result in decrease of oxygen adsorption energy whereas it increases if transition metal impurities occupy the Al-sublattice. The effect of some elements of V and VI groups on the adhesion at interfaces such as TiAl(001)Al/TiO2(001), TiAl(001)Ti/TiO2(001), TiAl(100)/TiO2(001), TiAl(110)Al/TiO2(100)O and TiAl(110)Ti/TiO2(100)O in dependence on their location in interfacial layers was also studied. Finally, we demonstrate that the 4d alloying elements with number of electrons from 2 to 5 lead to decrease of the relative stability of Al2O3 to TiO2 and to increase of the formation energy of O vacancy in TiO2. The latter is beneficial to the oxidation resistance of TiAl alloys.
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Using ab initio approach the segregation of 4d impurities to low index TiAl surfaces was studied. The site preference for all considered impurities was determined. We demonstrate that Y, Zr, Nb и Mo prefer to occupy the Ti-sublattice whereas other elements are located mainly on the Al-sublattice in case of their low concentration. The influence of impurities on oxygen adsorption on the stoichiometric γ-TiAl(100) surface is investigated. It is shown that the 4d impurities substituting for Ti result in decrease of oxygen adsorption energy whereas it increases if transition metal impurities occupy the Al-sublattice. The effect of some elements of V and VI groups on the adhesion at interfaces such as TiAl(001)Al/TiO2(001), TiAl(001)Ti/TiO2(001), TiAl(100)/TiO2(001), TiAl(110)Al/TiO2(100)O and TiAl(110)Ti/TiO2(100)O in dependence on their location in interfacial layers was also studied. Finally, we demonstrate that the 4d alloying elements with number of electrons from 2 to 5 lead to decrease of the relative stability of Al2O3 to TiO2 and to increase of the formation energy of O vacancy in TiO2. The latter is beneficial to the oxidation resistance of TiAl alloys.
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