Unveiling the Ag-Bi miscibility at the atomic level: A theoretical insight

• Migration processes of Bi atoms in Ag surfaces are rare but observed experimentally. DFT calculations carried out to rationalize the miscibility and form nanoalloys. The Ag/Bi interface plays a crucial role stabilizing Ag-Bi Alloying metals that not miscible at solid bulk phase attracted great interest scientific community due their distinctive electronic, optical, catalytic, magnetic properties compared pure metals. However, an in-depth understanding involved forming these alloy materials is somewhat limited, especially atomic level. Density functional theory (DFT) have been formation as critical stage partial recent experiments. Appropriate models nanostructures selected determine structural, electronic properties, energetic changes along with calculated values segregation energy indicate Ag-doped atoms. migration process from surface favored. This process, which difficult occur on clean high density cubic phase, has revealed theoretically confirmed surfaces, insertion probabilistically more favorable concomitant structural cell parameters bonds since less compact low symmetry.