2022
DOI: 10.3390/met12030492
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Interaction of Oxygen with the Stable Ti5Si3 Surface

Abstract: The atomic structure and surface energies of several low-index surfaces (0001), (11¯00) and (112¯0) of Ti5Si3 in dependence on their termination were calculated by the projector augmented-wave method within the density functional theory. It was revealed that the mixed TiSi-terminated (0001) surface is stable within the wide range of change in the Ti chemical potential. However, the Ti-terminated Ti5Si3(0001) surface is slightly lower in energy in the Ti-rich limit. The oxygen adsorption on the stable Ti5Si3(00… Show more

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Cited by 9 publications
(2 citation statements)
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“…Iron aluminides have attracted considerable attention since the 1950s to replace cast iron [1,2], while some limitations have been reported for them [3]. Various approaches have been proposed to add some elements such as Cr, Ta, and Nb [4,5] to improve the oxidation and corrosion resistance of iron aluminides. It is also identi ed that a certain amount of aluminum content in compounds is needed to achieve maximum oxidation resistance [6].…”
Section: Introductionmentioning
confidence: 99%
“…Iron aluminides have attracted considerable attention since the 1950s to replace cast iron [1,2], while some limitations have been reported for them [3]. Various approaches have been proposed to add some elements such as Cr, Ta, and Nb [4,5] to improve the oxidation and corrosion resistance of iron aluminides. It is also identi ed that a certain amount of aluminum content in compounds is needed to achieve maximum oxidation resistance [6].…”
Section: Introductionmentioning
confidence: 99%
“…The prediction of any multi-component equilibrium based on the information derived from the analysis of the single-component adsorption data is an important issue [4][5][6]. Many theories and models have been developed to interpret the pure-gas adsorption equilibria.…”
Section: Introductionmentioning
confidence: 99%