Modeling metallic island coalescence stress via adhesive contact between surfaces

TL;DR

This study models the stress generated during island coalescence in thin films using molecular simulations, revealing that existing models overestimate the coalescence stress and that barriers to coalescence can be overcome at room temperature.

Contribution

The paper introduces a molecular statics and dynamics based model for island coalescence stress, providing a more accurate prediction than previous models.

Findings

Coalescence can occur spontaneously or with barriers depending on initial separation.

Existing models overestimate the coalescence stress.

Room temperature can overcome modest coalescence barriers.

Abstract

Tensile stress generation associated with island coalescence is almost universally observed in thin films that grow via the Volmer-Weber mode. The commonly accepted mechanism for the origin of this tensile stress is a process driven by the reduction in surface energy at the expense of the strain energy associated with the deformation of coalescing islands during grain boundary formation. In the present work, we have performed molecular statics calculations using an embedded atom interatomic potential to obtain a functional form of the interfacial energy vs distance between two closely spaced free surfaces. The sum of interfacial energy plus strain energy provides a measure of the total system energy as a function of island separation. Depending on the initial separation between islands, we find that in cases where coalescence is thermodynamically favored, gap closure can occur either spontaneously or be kinetically limited due to an energetic barrier. Atomistic simulations of island coalescence using conjugate gradient energy minimization calculations agree well with the predicted stress as a function of island size from our model of spontaneous coalescence. Molecular dynamics simulations of island coalescence demonstrate that only modest barriers to coalescence can be overcome at room temperature. A comparison with thermally activated coalescence results at room temperature reveals that existing coalescence models significantly overestimate the magnitude of the stress resulting from island coalescence.