Fig. 5: Pressure response of superionic diffusion of Ag atoms.
From: Highly selective phonon diffusive scattering in superionic layered AgCrSe2
Trajectory of Ag (gray), Cr (green) and Se atoms (blue) in the b-c plane at a 300 K 0 GPa, b 400 K 0 GPa and c 400 K 10 GPa in fractional coordinate system. The figure is plotted by depicting the projection of all 192 atoms onto the b-c plane, sampled every 120 fs of 240 ps AIMD simulation with NVT ensemble. d The migration energy barriers of Ag atoms along two tetrahedral sites under different hydrostatic pressures, which are calculated from Cl-NEB. e The corresponding mode-projected power spectra of AgCrSe2 at q-vector (0.5, 0.5, 0.0) and q-vector (1/3, 1/3, 1/3) and the convolved data (solid curves) based on LOWESS with a bandwidth of 0.08 THz for the 12 phonon branches.
