First-principles investigation of Zr-O compounds, their crystal structures, and mechanical properties

Jin Zhang, Artem R. Oganov, Xinfeng Li, M. Mahdi Davari Esfahani, Huafeng Dong

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)

Abstract

First-principles evolutionary simulations are used to systematically predict stable compounds in the Zr-O system at pressures up to 120 GPa. Zr-O compounds and Hf-O compounds share many similarities, but four new phases Cmmm-Zr3O, R 3 ¯c-Zr3O2, Pmma-ZrO, and Fe2P-type ZrO2 (P 6 ¯2m) appear in the Zr-O system: the latter two phases appear in the Hf-O system at higher pressure. OII ZrO2 (Pnma) transforms into Fe2P-type ZrO2 at 102 GPa. Meanwhile, Fe2P-type ZrO2 and P 6 ¯2m-ZrO have similar structures based on ω-Zr. However, the calculated Vickers hardness of Fe2P-type ZrO2 (5.6 GPa) is inferior to that of P 6 ¯2m-ZrO (14.1 GPa). The hardness of P 6 ¯2m-ZrO (14.1 GPa) is lower than that of P 6 ¯2m-HfO (16.1 GPa) and P 6 ¯2m-TiO (16.6 GPa). On the whole, Zr-O compounds exhibit lower hardnesses and bulk moduli than Hf-O compounds.

Original languageEnglish
Article number155104
JournalJournal of Applied Physics
Volume121
Issue number15
DOIs
Publication statusPublished - 21 Apr 2017

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