Accommodation of tin in tetragonal ZrO2

Abstract

Synthetic relationship between titanium and alloying elements in designing Ni-free Ti-based bulk metallic glass alloys Appl. Phys. Lett. 91, 053106 (2007) Atomic scale computer simulations using density functional theory were used to investigate the behaviour of tin in the tetragonal phase oxide layer on Zr-based alloys. The Sn

The influence of alloying elements on the corrosion of Zr alloys

“…As previously discussed with respect to the formation energies, any Sc Zr defect other than Sc Zr would require an unfavoured electronic configuration and so the stability of the Sc Zr even with a very high concentration of applied space charge was expected. may be responsible for the early breakaway corrosion observed in Sn containing alloys [19], and while this effect may also occur in Sb containing alloys, the greater distance from the metal oxide interface is likely to reduce the effect of tetragonal phase destabilisation in triggering breakaway corrosion. Figure 5 shows the weight gain and hydrogen pick up of alloy 3 (Zr-0.5Nb-0.1Sb), alloy 5 (Zr-0.5Nb) and a sample of ZIRLO.…”

“…Further from the metal/oxide interface, a transition to Sn × Zr is expected and a consequent reduction in the concentration of tetragonal phase stabilising oxygen vacancies, thus triggering an early transition [19].…”

“…This property can again be explained by considering the [19], the Brouwer diagrams were plotted at 1500 K, the approximate temperature at which tetragonal phase is stable under standard conditions, rather than at normal reactor operating temperature of around 600 K, to account for the lack of stress stabilisation, in the simulations, that would normally be present in the oxide layer. [19], from the valence band maximum (VBM) across the experimental band gap of 5.75 eV [41]. −3 (e -per formula unit ZrO2).…”

Stoichiometry deviation in amorphous zirconium dioxide

“…24 Electronic defects may also be a route for charge compensating deviations in oxygen stoichiometry. 25,26 The periodic nature of crystals means that any interruption of their structures is easily described in terms of defects. For instance point-defects such as vacancies and interstitial atoms can be unambiguously dened in terms of their species, effective charge and crystal site, and communicated compactly using Kröger-Vink notation.…”

Peridynamic simulations of the tetragonal to monoclinic phase transformation in zirconium dioxide

“…A number of these elements are present as alloying elements in commercial zirconium alloys Kaliba, 1991, 1990;Ghigna et al, 1999;Jiang et al, 1999;Li and Chen, 1994). Recent work using X-ray absorption near edge spectroscopy (XANES) (Hulme et al, 2015), and density functional theory (DFT) (Bell et al, 2015), has indicated that solid solution tin incorporated into the oxide layer should be present in both Sn 2+ and Sn 4+ oxidation states. The reduction of tin in zirconium-niobium alloys has been shown to produce oxide layers with a lower tetragonal phase fraction Wei et al, 2013).…”