ArticleRSC advances2022
The effect of oxygen impurities on the stability and structural properties of vacancy-ordered and -disordered ZrC
Article in RSC advances, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed.
- Unrevealing the interaction between ORSC advances · 2022Article
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2 authors.
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No grant is acknowledged in the PubMed record.
Abstract
Theoretical calculations predict several long-range ordered sub-stoichiometric zirconium carbide phases to be stable at low temperature, rather than a random (disordered solution) distribution of vacancies. However, experimental synthesis of vacancy-ordered phases is extremely challenging and not all predicted phases have been experimentally observed. It has been hypothesised that the inevitable oxygen contamination in experimental samples may affect the vacancy ordering. In this work, the stability and structural properties of the vacancy-ordered and vacancy-disordered phases are investigated as a function of oxygen defect concentration using first-principles calculations. The observed trends are explained in terms of changes to the local bonding in the presence of varying amounts of oxygen and vacancies. It is found that the relative stability of the ordered phases (compared to the disordered phase at the same composition) decreases as oxygen concentration increases, and some vacancy-ordered phases are destabilised by the level of oxygen impurities found in experimental samples. This suggests that oxygen contamination is a contributing factor to the challenge of synthesising ordered zirconium carbides, and gives insight that may assist fabrication in the future. The volume of all ZrC
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