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- W2907838892 abstract "The high pressure structural phase transitions in rare earth transition metal yttrium under high pressure are studied by using the unbiased CALYPSO structure prediction method combined with first-principles calculations. Our results confirm the phase transition sequence of hcp → Sm-type → dhcp → dfcc for yttrium under high pressure, and uncover two novel structures of yttrium with space group Fddd and Fmm2 symmetries under ultrahigh pressure. The predicted Fddd and Fmm2 phases are energetically more stable than dfcc phase above 109 GPa. Our findings enrich the high pressure phases of Y and offer fundamental insights for further exploring the structural phase transition of other rare earth transition metal under high pressure." @default.
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- W2907838892 date "2019-03-01" @default.
- W2907838892 modified "2023-10-02" @default.
- W2907838892 title "New high pressure phase of yttrium metal under ultrahigh pressure" @default.
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- W2907838892 doi "https://doi.org/10.1016/j.commatsci.2018.12.022" @default.
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