Sputter-deposited Mg–Al–O thin films: linking molecular dynamics simulations to experiments

Georgieva, Violeta; Saraiva, Marta Martins; Jehanathan, Neerushana; Lebelev, Oleg; Depla, Diederik; Bogaerts, Annemie

doi:10.1088/0022-3727/42/6/065107

Cited by 44 publications

(61 citation statements)

References 33 publications

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“…The Cr 2 O 3 film is a mixture of polycrystalline and amorphous phases. Similar results were also obtained for Mg x Al y O z films and were confirmed by X-ray diffraction and transmission electron microscopy, as is explained in detail in [31]. The simulation time per impact in these MD simulations is 2-4 ps, followed by 2-6 ps of relaxation before the next impact takes place.…”

Section: Modeling the Plasma-surface Interactionssupporting

confidence: 84%

Modeling of the plasma chemistry and plasma–surface interactions in reactive plasmas

Bogaerts

Bie

Eckert

et al. 2010

Pure and Applied Chemistry

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In this paper, an overview is given of modeling activities going on in our research group, for describing the plasma chemistry and plasma-surface interactions in reactive plasmas. The plasma chemistry is calculated by a fluid approach or by hybrid Monte Carlo (MC)-fluid modeling. An example of both is illustrated in the first part of the paper. The example of fluid modeling is given for a dielectric barrier discharge (DBD) in CH 4 /O 2 , to describe the partial oxidation of CH 4 into value-added chemicals. The example of hybrid MC-fluid modeling concerns an inductively coupled plasma (ICP) etch reactor in Ar/Cl 2 /O 2 , including also the description of the etch process. The second part of the paper deals with the treatment of plasma-surface interactions on the atomic level, with molecular dynamics (MD) simulations or a combination of MD and MC simulations.

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Section: Modeling the Plasma-surface Interactionssupporting

confidence: 84%

Modeling of the plasma chemistry and plasma–surface interactions in reactive plasmas

Bogaerts

Bie

Eckert

et al. 2010

Pure and Applied Chemistry

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“…21 This potential has been developed over many years and extensively applied to investigate the growth processes of Y 2 O 3 , ZrO 2 and MgAl-O thin films. [22][23][24][25][26] Here we show that high-κ bulk materials of amorphous nature can be generated quite efficiently using this particular potential function. Detailed analysis of the amorphous structures are carried out including the coordination number, the radial distribution function and the potential energy per atom of the structures.…”

Section: Introductionmentioning

confidence: 91%

Structure and dielectric properties of amorphous high-κoxides: HfO2, ZrO2, and their alloys

et al. 2012

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High-κ metal oxides are a class of materials playing an increasingly important role in modern device physics and technology. Here we report theoretical investigations of the properties of structural and lattice dielectric constants of bulk amorphous metal oxides by a combined approach of classical molecular dynamics (MD) -for structure evolution, and quantum mechanical first principles density function theory (DFT) -for electronic structure analysis. Using classical MD based on the Born-Mayer-Buckingham potential function within a melt and quench scheme, amorphous structures of high-κ metal oxides Hf1−xZrxO2 with different values of the concentration x, are generated. The coordination numbers and the radial distribution functions of the structures are in good agreement with the corresponding experimental data. We then calculate the lattice dielectric constants of the materials from quantum mechanical first principles, and the values averaged over an ensemble of samples agree well with the available experimental data, and are very close to the dielectric constants of their cubic form.

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“…[31] thermal activated diffusion during the time between arriving atoms is neglected. Another approach is to switch between NVE and NVT ensembles to make sure that the system relaxes after each deposition event [49]. Since the present model treats diffusion via Langevin dynamics, it is possible to preserve a realistic value for the mean squared displacement of neighborless particles during the time between two deposition events.…”

Section: A Details Of the Modelmentioning

confidence: 99%

Molecular dynamics simulation of gold cluster growth during sputter deposition

Abraham

Strunskus

Faupel

et al. 2016

Journal of Applied Physics

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We present a molecular dynamics simulation scheme that we apply to study the time evolution of the self-organized growth process of metal cluster assemblies formed by sputter-deposited gold atoms on a planar surface. The simulation model incorporates the characteristics of the plasma-assisted deposition process and allows for an investigation over a wide range of deposition parameters. It is used to obtain data for the cluster properties which can directly be compared to recently published experimental data for gold on polystyrene (M. Schwartzkopf et al., ACS Appl. Mater. Interfaces 7, 13547 (2015)). While good agreement is found between the two, the simulations additionally provide valuable time-dependent real-space data of the surface morphology some of whose details are hidden in the reciprocal-space scattering images that were used for the experimental analysis.

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Sputter-deposited Mg–Al–O thin films: linking molecular dynamics simulations to experiments

Cited by 44 publications

References 33 publications

Modeling of the plasma chemistry and plasma–surface interactions in reactive plasmas

Modeling of the plasma chemistry and plasma–surface interactions in reactive plasmas

Structure and dielectric properties of amorphous high-κoxides: HfO2, ZrO2, and their alloys

Molecular dynamics simulation of gold cluster growth during sputter deposition

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