期刊
JOURNAL OF SUPERHARD MATERIALS
卷 40, 期 6, 页码 374-383出版社
ALLERTON PRESS INC
DOI: 10.3103/S1063457618060023
关键词
phase transitions; equation of state; hardness; first-principles; X-ray diffraction; phase stability
Using first-principles density-functional theory (DFT) computations, we have predicted a new post-cotunnite (OII) phase of hafnia (HfO2) at high pressures. Our computations, using the generalized gradient approximation (GGA), predict a phase transition from OII to a Fe2P-type structure at similar to 120 GPa (similar to 140 GPa) with a slight volume collapse at the transition pressure of similar to 0.2% (similar to 0.1%) between the two phases using the second- (third-) order Birch-Murnaghan equation of state, respectively. The prediction of the new phase is consistent with recent experiments and computations performed on similar dioxides titania (TiO2) and zirconia (ZrO2) at extreme pressure-temperature (p-T) conditions. Importantly, our theoretical prediction for the OII Fe2P transition in HfO2 is experimentally supported by the re-analysis of X-ray diffraction patterns of HfO2 at extreme pressure-temperature conditions. Additionally, the equation of state and hardness of the predicted phase have been computed and show that Fe2P-type phase while less compressible than the OII phase is nearly identical in hardness, indicating that none of the HfO2 phases qualify as superhard.
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