4.6 Article

The origin of the highly crystallized face-centered cubic YH3 high-pressure phase when quenched to ambient condition

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Summary: Yttrium trihydride (YH3) typically has a hexagonal close-packed structure at ambient conditions, transitioning to a face-centered cubic structure (FCC-YH3-delta) at high pressures. Mechanical milling was found to stabilize FCC-YH3-delta even at ambient pressures. The band gap of YH3 increased from 2.2 eV to 2.45 eV with the structural change, and the dehydrogenation resulted in a smaller volume change for FCC-YH3-delta compared to HCP-YH3.

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