Interlayer potentials for fcc (1 1 1) planes of Pd–Ag random alloys

Using ab initio alloy theory in combination with the Chen-Möbius inversion method, we obtain the interaction potentials between layers of the face centered cubic (fcc) (1 1 1) plane family for elemental Pd and Ag metals and for Pd0.5Ag0.5 random alloy. Based on the interlayer potentials, we investigate properties related to the fcc (1 1 1) planes, such as the stacking fault energy, shear elastic constant, surface energy, surface relaxations, and phonon dispersion along the fcc [1 1 1] direction. The results agree well with those obtained by fully self-consistent ab initio calculations and also with the available experimental data, indicating that the properties related to the close-packed planes are well described by the interlayer potentials.

► We propose the interlayer potentials (the interactions between layers). ► Study the stacking fault energy (intrinsic, extrinsic, and twin). ► Study the interaction between the two intrinsic stacking faults. ► Investigate shear elastic constant, surface energy and relaxations.