Fig. 7: STEM image simulations.
From: Atomic-scale observation of premelting at 2D lattice defects inside oxide crystals
a−d This series of simulated images and corresponding supercells demonstrates how the intensity of atom columns fades and nearly disappears, when the average atom displacement is 0 (a), 1.0 (b), 1.5 (c), and 2 Å (d). In the final image d, no distinct atomic columns are imaged in the layer where atoms substantially displace from their initial positions. e−h This series of simulated images shows how the atomic-column contrast in STEM images varies when melting occurs in a layer-by-layer manner: A [BaO] single layer (e), consecutive [BaO]−[BaO] layers (f), two [BaO]−[CeO2] layers (g), and four [BaO]–[CeO2] layers (h). In good agreement with the experimentally obtained STEM images shown in Fig. 6, these simulations consistently support layerwise premelting at the RP faults.
