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- W2256697032 abstract "The structural and vibrational properties of $mathrm{Ca}{mathrm{H}}_{2}$ have been examined up to $30phantom{rule{0.3em}{0ex}}mathrm{GPa}$ at room temperature. Under ambient conditions, $mathrm{Ca}{mathrm{H}}_{2}$ has a $Pnma$ (cotunnite-type) structure. A structural phase transformation was observed around $15phantom{rule{0.3em}{0ex}}mathrm{GPa}$ and completed at $20phantom{rule{0.3em}{0ex}}mathrm{GPa}$. The high pressure structure is identified as hexagonal $P{6}_{3}∕mmc$. First-principles calculations reproduced the first-order nature of the transition. Since $P{6}_{3}∕mmc$ is a supergroup of $Pnma$ the structural change can be traced back to gradual displacements of the hydrogen atoms from the $4c$ positions in the cotunnite structure to the special $2a$ and $2d$ positions in the hexagonal structure. The observed phase transition pressure is much lower than that predicted for $mathrm{Mg}{mathrm{H}}_{2}$." @default.
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- W2256697032 date "2007-04-26" @default.
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- W2256697032 title "Structural phase transition in<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:mi mathvariant=normal>Ca</mml:mi><mml:msub><mml:mi mathvariant=normal>H</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>at high pressures" @default.
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- W2256697032 doi "https://doi.org/10.1103/physrevb.75.134108" @default.
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