Computational experiments on atomistic modeling of thin-film deposition

Abstract

The molecular dynamic algorithm for simulation of thin-film growth is reported. The achieved performance of this algorithm is sufficient for detailed investigations of structural effects in thin films with practically meaningful dimensions.

Structure of Highly Porous Silicon Dioxide Thin Film: Results of Atomistic Simulation

“…The film deposition process is simulated using an MD-based step-by-step procedure, as described in [16][17][18]. Clusters of the silica glass substrate are prepared by the melting-quenching method from an alpha-quartz crystal, as described in [16]. Horizontal dimensions of the small and large substrate clusters are 10 nm × 30 nm and 20 nm × 60 nm, respectively.…”

“…The total number of silicon and oxygen atoms directed to the substrate per injection step is equal to 180 and 720 for small and large substrate clusters, respectively. This ensures the same flux density of deposited atoms as in previous works [16][17][18][19]. In this work, flux density was chosen so as to provide an optimal correlation between simulation time and accurate calculation of the relaxation processes caused by the deposited atoms.…”

“…The earlier-developed full-atomistic method [16][17][18], based on classical molecular dynamics (MD), was applied to the study of GLAD SiO 2 films in [19]. The formation of slanted columnar structures under different deposition conditions was also investigated in [19].…”

“…We take into consideration the high-energy GLAD silicon dioxide films obtained with alternation of deposition angle. They are investigated using the simulation method developed in [16][17][18][19]. Film deposition is simulated for cases of slow and fast alternations in the direction of flow of deposited particles.…”

Atomistic Simulation of Stresses in Growing Silicon Dioxide Films

“…In the present work, the dependence of the stress tensor components on the film thickness for high-energy-deposited silicon dioxide films is studied in the frame of the method developed in [13][14][15].…”