High-performance atomistic modeling of optical thin films deposited by energetic processesстатья
Статья опубликована в высокорейтинговом журнале
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Дата последнего поиска статьи во внешних источниках: 9 июня 2015 г.
Аннотация:In this paper we present a computationally effective approach to classical molecular dynamic simulation of thin film
growth with orientation on cluster supercomputing facilities. The goal of the developed approach is to investigate structural
heterogeneities of thin films deposited on substrates at a nanoscale level. These heterogeneities depend on the
experimental conditions of a deposition process being used. They have essential influence on practical properties of thin
films and their modeling is important for achieving further progress in thin film optical technology.
The presented research is focused on silicon dioxide thin films growth. A special force field, oriented on the atomistic
description of the silicon dioxide deposition on fused silica substrate, has been developed and applied to the molecular
dynamic simulation with the GROMACS package. The validity of the developed simulation approach is verified using
atomic clusters consisting of up to 106 atoms and having characteristic dimensions of up to 30 nm. Its computational efficiency
is tested using up to 2048 cores. The dependence of achievable efficiency on model parameters is discussed