Fig. 5: The influence of the local chemical environment on bonding in disordered FCC FePd.
From: Revealing disorder parameter and deformation electron density using electron diffraction
a-e Crystal structure model, the coordination of Fe nearest neighbour (Fe NN) and Pd nearest neighbour (Pd NN) atoms, octahedral sites (pink sites represent the positions of electron accumulation), and \(\Delta {\rho }^{{\mbox{DFT}}}\left(r\right)\) of five different structures: (a) tP2, (b) oP4, (c) tP4, (d) tP8, and (e) oP8. Electron accumulation at octahedral sites is indicated by the black arrows. f Percentages of octahedral sites with electron accumulation for different supercells. g Bonding strength between the nearest neighbours for different atom pairs (Pd-Pd: black, Pd-Fe: pink, Fe-Fe: teal). The error bars represent the standard deviation calculated from independent measurements (see Supplementary Table 12) for data points. h The charge of an Fe atom as a function of the number of NNFe atoms. The black line represents a linear fit to the data, with the net charge of the Fe site fit by −0.055 NNFe + 0.666. Source data are provided as a Source Data file.
