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- W4308197167 abstract "Understanding various macroscopic pressure-volume-temperature properties of materials on the atomistic level has always been an ambition for physicists and material scientists. Particularly, some materials such as zirconium tungstate (${mathrm{ZrW}}_{2}{mathrm{O}}_{8}$), exhibit multiple exotic properties including negative thermal expansion (NTE) and pressure-induced amorphization (PIA). Here, using machine-learning based deep potential, we trace both of the phenomena in ${mathrm{ZrW}}_{2}{mathrm{O}}_{8}$ back to a common atomistic origin, where the nonbridging O atoms play a critical role. We demonstrate that the nonbridging O atoms confer great flexibility to vibration of polyhedra, and kinetically drive volume shrinking on heating, or NTE. In addition, beyond a certain critical pressure, we find that the migration of nonbridging O atoms leads to additional bond formation that lowers the potential energy, suggesting that the PIA is a potential-driven first-order phase transition. Most importantly, we identify a second critical pressure beyond which the amorphous phase of ${mathrm{ZrW}}_{2}{mathrm{O}}_{8}$ undergoes a ``hidden'' phase transition from a reversible phase to an irreversible one." @default.
- W4308197167 created "2022-11-09" @default.
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- W4308197167 date "2022-11-04" @default.
- W4308197167 modified "2023-10-04" @default.
- W4308197167 title "Origin of negative thermal expansion and pressure-induced amorphization in zirconium tungstate from a machine-learning potential" @default.
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- W4308197167 doi "https://doi.org/10.1103/physrevb.106.174101" @default.
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