Strong effect of the interaction potential cut-off on the crystallinity of films grown by simulations

M Matas and J Houska, MOLECULAR SIMULATION, 43, 1436-1441 (2017).

DOI: 10.1080/08927022.2017.1319056

The paper deals with the methodology of film growth simulations using classical molecular dynamics and an empirical interaction potential. We focus on the effect of the cut-off distance (r(C)) of the short-range part of the potential. On the one hand, we find that r(C) does not affect the qualitative conclusions of the simulations and that its quantitative effect is in the logical direction ( better crystallinity at higher r(C)). On the other hand, we show that the aforementioned quantitative effect is very strong, and clearly underestimated in the literature. The film crystallinity is affected by (non-)neglecting of as seemingly low energies as several meV per bond. The results are important for the design of growth simulations of crystalline films and for the correct interpretation of their results.

Return to Publications page