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High-pressure synthesis and thermodynamic stability of PdH 1 ± ε up to 8 GPa

Geballe, Z. M., M. Somayazulu, N. Armanet, A. K. Mishra, M. Ahart, and R. J. Hemley, High pressure synthesis and thermodynamic stability of PdH1± to 8 GPa, Phys. Rev. B, 103, 024515 (2021).

Palladium hydride alloys are superconductors and hydrogen storage materials. One synthesis route is compression of Pd to high pressure in a hydrogen-rich environment. Here we report the evolution of the unit cell volume of PdHx synthesized by compressing Pd in a pure H2 medium to pressures from 0.2 to 8 GPa in a diamond anvil cell at room temperature. The volume of the face-centered cubic unit cell changes nonmonotonically with pressure, increasing upon compression from 0.2 to 1 GPa and decreasing upon compression from 1 to 8 GPa. Volume is reversible upon decompression and is independent of whether the sample was heated to 600 K at low pressure (P<2 GPa). The x-ray diffraction data show no evidence for a phase transition between 0.2 and 8 GPa. The volume maximum at 1 GPa must be caused by progressive hydrogenation from 0 to 1 GPa. Assuming a pressure-volume-composition equation of state derived from previously published data, the [H]:[Pd] ratio in this study increases to a maximum value of x=1±0.02 at 2±0.5 GPa and remains stable upon further compression to and from 8 GPa. These results add to a mounting body of evidence that PdH1±ε is in thermodynamic equilibrium with pure H2 at room temperature from 2 GPa to at least 8 GPa. The simplest interpretation is that H atoms occupy all octahedral sites and no tetrahedral sites in face-centered cubic PdH1.0.