Kinetic Monte Carlo simulation of self-organized pattern formation induced by ion beam sputtering using crater functions

Abstract

1The production of self-organized nanostructures by ion beam sputtering has been of keen interest to researchers for many decades. Despite numerous experimental and theoretical efforts to understand ion-induced nanostructures, there are still many basic questions open to discussion, such as the role of erosion or curvature-dependent sputtering. In this work, a hybrid MD/kMC (Molecular Dynamics/kinetic Monte Carlo) multiscale atomistic model is developed to investigate these knowledge gaps, and its predictive ability is validated across the experimental parameter space. This model uses crater functions, which were obtained from MD simulations, to model the prompt mass redistribution due to single-ion impacts. Defect migration, which is missing from previous models that use crater functions, is treated by a kMC Arrhenius method. Using this model, a systematic study was performed for silicon bombarded by Ar + ions of various energies (100 eV, 250 eV, 500 eV, 700 eV and Finally, simulations of dual-beam sputtering were performed, with the resulting patterns determined by the flux ratio of the two beams and the pattern types resulting from single-beam sputtering under the same conditions. 2

On the role of ion potential energy in low energy HiPIMS deposition: An atomistic simulation

“…This ripple/pore remains almost unchanged until collision 4. The formation of similar ripples, with significant surface roughness, has been observed after ion irradiation of Si surface under an angle using kinetic Monte Carlo (KMC) simulations within binary collision approximation [71], hybrid MD/KMC [72], and also experimentally [73,74]. While these studies were focused on ions incident under an angle, e.g.…”

On the role of ion potential energy in low energy HiPIMS deposition: An atomistic simulation

“…This ripple/pore remains almost unchanged until collision 4. The formation of similar ripples, with significant surface roughness, has been observed after ion irradiation of Si surface under an angle using kinetic Monte Carlo (KMC) simulations within binary collision approximation [69], hybrid MD/KMC [70], and also experimentally [71,72]. However, while these studies were focused on ions incident under an angle, e.g.…”

A quasi-conserved particle Monte Carlo model of surface evolution with semi-empirical sputter yield modulated erosion: 1 keV Ar$^+$ sputtering of Si

“…al. performed kinetic MC (kMC) simulations of ion beam surface sputtering, using Greens functions obtained from MD simulations, to study the mechanisms of sputtererosion and surface curvature-dependent sputtering [9]. These Green's functions, which are called Crater functions, accounts for both sputtering and ion-induced re-organisation of surface particles and are used to determine the response of a surface to bombardment with a broad ion beam [13].…”

“…And the current knowledge gap, despite advances in the theory, motivates a closer scrutiny of existing theoretical models and the development of more sensitive ones. The theory has been widely studied in three major theoretical frameworks [2], namely: molecular dynamics simulations in the classical physics framework [6,7], Monte Carlo simulations in the statistical physics framework [8][9][10][11][12], and simulations with continuum models in a mathematical framework of linear and nonlinear partial differential equations [13][14][15][16][17].…”