TY - JOUR

T1 - Statistical analysis on the structural size of simulated thin film growth with molecular dynamics for glancing angle incidence deposition

AU - Badorreck, Holger

AU - Jensen, Lars

AU - Ristau, Detlev

AU - Jupé, Marco

N1 - Funding Information: Funding: The authors thank the Deutsche Forschungsgemeinschaft (DFG) for funding within the cluster of excellence PhoenixD (390833453, EXC 2122). The publication of this article was funded by the Open Access Fund of the Leibniz Universität Hannover.

PY - 2021/4/17

Y1 - 2021/4/17

N2 - For the purpose of a deeper understanding of thin film growth, in the last two decades several groups developed models for simulation on the atomistic scale. Models using molecular dynamics as their simulation method already give results comparable to experiments, however statistical analysis of the simulations themselves are lacking so far, reasoned by the limits imposed by the computational power and parallelization that can only be used in lateral dimensions. With advancements of software and hardware, an increase in simulation speed by a factor of up to 10 can be reached. This allows either larger structures and/or more throughput of the simulations. The paper analyses the significance of increasing the structure size in lateral dimensions and also the repetition of simulations to gain more insights into the statistical fluctuation contained in the simulations and how well the coincidence with the experiment is. For that, glancing angle incidence deposition (GLAD) coatings are taken as an example. The results give important insights regarding the used interaction potential, the structure size and resulting important differences for the density, surface morphology, roughness and anisotropy. While larger structures naturally can reproduce the real world in more detail, the results show which structure sizes are needed for these aspects without wasting computational resources.

AB - For the purpose of a deeper understanding of thin film growth, in the last two decades several groups developed models for simulation on the atomistic scale. Models using molecular dynamics as their simulation method already give results comparable to experiments, however statistical analysis of the simulations themselves are lacking so far, reasoned by the limits imposed by the computational power and parallelization that can only be used in lateral dimensions. With advancements of software and hardware, an increase in simulation speed by a factor of up to 10 can be reached. This allows either larger structures and/or more throughput of the simulations. The paper analyses the significance of increasing the structure size in lateral dimensions and also the repetition of simulations to gain more insights into the statistical fluctuation contained in the simulations and how well the coincidence with the experiment is. For that, glancing angle incidence deposition (GLAD) coatings are taken as an example. The results give important insights regarding the used interaction potential, the structure size and resulting important differences for the density, surface morphology, roughness and anisotropy. While larger structures naturally can reproduce the real world in more detail, the results show which structure sizes are needed for these aspects without wasting computational resources.

KW - Glancing angle deposition

KW - Molecular dynamics

KW - Thin film growth

UR - http://www.scopus.com/inward/record.url?scp=85104940110&partnerID=8YFLogxK

U2 - 10.3390/coatings11040469

DO - 10.3390/coatings11040469

M3 - Article

AN - SCOPUS:85104940110

VL - 11

JO - COATINGS

JF - COATINGS

SN - 2079-6412

IS - 4

M1 - 469

ER -