Optimized interatomic potential for study of structure and phase transitions in Si-Au and Si-Al systems

Computational Materials Science. 2020. Vol. 184. Article 109891.

Starikov S., Gordeev I., Lysogorskiy Y., Kolotova L., Makarov S.

Metal-semiconductor nanostructures are key objects for multifunctional electronics and optical design. We report

a new interatomic potential for atomistic simulation of a ternary Si-Au-Al system. The development procedure

was based on the force-matching method that allowed us to create the potential without use of experimental

data at the fitting. Extensive validation including elastic, thermophysical and defect properties

demonstrates a wide range of the potential applicability. Special attention was paid to the description of the

silicon-metal alloys in liquid and amorphous states. We used the new potential for study of crystallization and

glass transition in the undercooled melt. The simulation results revealed the beneficial conditions for the formation

of the unique metal-semiconductor nanocrystalline structure, which is highly important for various

applications in the field of nanophotonics.

Keywords: Phase transition, кремний, silicon, фазовый переход, Interatomic potential, межатомный потенциал, Si-metal alloy