An improved kinetic Monte Carlo approach for epitaxial submonolayer growth

TL;DR

This paper introduces an enhanced kinetic Monte Carlo method for simulating epitaxial submonolayer growth, emphasizing realistic diffusion modeling and reduced parameters, successfully capturing complex surface phenomena.

Contribution

The study presents an improved kinetic Monte Carlo approach with a new hopping barrier formula and additional degrees of freedom, enabling more accurate and efficient surface growth simulations.

Findings

Reproduced vacancy and stacking fault related phase boundaries.

Simulated co-deposition and segregation processes with atom segregation around islands.

Demonstrated reduced free parameters and clear diffusion mechanisms.

Abstract

Two-component submonolayer growth on triangular lattice is qualitatively studied by kinetic Monte Carlo techniques. The hopping barrier governing surface diffusion of the atoms is estimated with an improved formula and using realistic pair interaction potentials. Realistic degrees of freedoms enhancing the surface diffusion of atoms are also introduced. The main advantages of the presented technique are the reduced number of free parameters and the clear diffusion activated mechanism for the segregation of different types of atoms. The potential of this method is exemplified by reproducing (i) vacancy and stacking fault related phase-boundary creation and dynamics; (ii) a special co-deposition and segregation process where the segregated atoms of the second component surrounds the islands formed by the first type of atoms.