Fig. 6: Temperature-dependent studies. | Nature Communications

Fig. 6: Temperature-dependent studies.

From: Local electronic structure rearrangements and strong anharmonicity in YH3 under pressures up to 180 GPa

Fig. 6

a The pair radial distribution functions (PRDF) for YH3 in fcc phase at 39 GPa obtained from RMC simulations, and b the temperature dependence of the MSRD for the Y–Y bond in the first Y(0)–Y(1) coordination shell around Y(0). The dashed curve shows the Einstein harmonic model for the Y–Y atom pair with Einstein’s characteristic temperature ΘE = 240 K. Meanwhile, the solid curve represents the Einstein model, shifted due to the static disorder contribution. The MSRD (blue open square) for the first yttrium shell in fcc YH3 phase at 93 GPa and 300 K is shown for comparison.

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