The novel structure and superconductivity of Zirconium hydride (cas 11105-16-1)

Add time:07/22/2019    Source:sciencedirect.com

The combined method of first principles calculations with structure searching is employed to study the phase stability of stoichiometric ZrHx system with x = 1–3. A new zirconium hydride structure of P63/mmc ZrH3 is predicted to be thermodynamically stable at ambient pressure. Compared to ZrH and ZrH2, the electron-phonon coupling (EPC) in the phonon DOS of the hexagonal phase P63/mmc ZrH3 is much stronger. The superconductivity of the P63/mmc-ZrH3 has been predicted with a critical temperature Tc of 11.7 K, indicating perspectives in the interpretation of zirconium hydrides for the inherent properties and potential applications.

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