Molecular dynamics simulation of gold cluster growth during sputter deposition

Abraham, Jan Willem; Strunskus, Thomas; Faupel, Franz; Bönitz, M.

doi:10.1063/1.4948375

Cited by 29 publications

(61 citation statements)

References 60 publications

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“…As such a description is very time consuming and would, hence, strongly limit the scope of the simulations, we preferred to describe the polymer as a continuum acting on the metal atoms via statistical forces. The validity of this approach has been confirmed not only in very similar previous MD simulations for gold (instead of silver and copper) atoms and by comparison with experiments but also in kinetic Monte Carlo simulations for the formation of metal–polymer nanocomposites , , …”

Section: Simulation Methodssupporting

confidence: 52%

“…However, the implicit description of the polymer does not permit the application of these methods to our simulation scheme. On the other hand, we showed in our previous work for gold cluster growth that a proportional rescaling of the experimental values for the diffusion coefficient D exp and the deposition rate J exp enables us to reach an effective simulation time which is about nine orders of magnitude higher than the direct simulation time (the product of the number of steps and the time step). According to this method, one chooses the simulation parameters for the deposition rate J and the diffusion coefficient

D_{surface}^{∥}

such that the ratio

ξ := \frac{D_{surface}^{∥}}{D_{normalexp}} = \frac{J}{J_{normalexp}}

is preserved.…”

Section: Simulation Methodsmentioning

confidence: 99%

“…One process was implemented to represent the creation of surface defects that occur as a result of the impact of highly energetic ions in real systems. Surface defects are known to act as sites for preferred nucleation of clusters . In the simulations, this is realized by defining a fraction γ of all deposited particles that become immobile once they reach the surface.…”

Section: Simulation Methodsmentioning

confidence: 99%

“…Although kinetic Monte Carlo simulations may operate on these timescales while maintaining atomic resolution, they cannot be applied if the relevant processes follow correlated dynamics and cannot be expressed in terms of simplified model processes . Recently, it has been shown that the molecular dynamics (MD) method is well suited to simulate the formation of nanogranular gold structures on polymer films if one consistently rescales the diffusion coefficient of the atoms and the deposition rate …”

Section: Introductionmentioning

confidence: 99%

“…In Section 2, we briefly recall the relevant physical processes that occur during the deposition process, and we summarize the most important aspects of the simulation method. For further details, we refer to the literature . In Section 3 we present simulation results.…”

Section: Introductionmentioning

confidence: 99%

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Molecular dynamics simulation of Ag–Cu cluster growth on a thin polymer film

Abraham

Bönitz

2018

Contributions to Plasma Physics

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We present molecular dynamics (MD) simulation results for the growth of silver–copper nanoparticles on a polymeric surface during sputter deposition. The simulation procedure extends a previous implementation for gold nanoparticles to bimetallic nanoparticles. Making use of an accelerated version of MD, the timescales of the simulations become comparable to those of an actual deposition process, which may take several minutes in experiments. While silver and copper are known to be immiscible in the bulk, we trace the concentration profiles of Ag and Cu atoms in the clusters for film thicknesses up to 1.8 nm and are thus able to investigate the early stages of phase separation on the nanoscale.

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Section: Simulation Methodssupporting

confidence: 52%

D_{surface}^{∥}

such that the ratio

ξ := \frac{D_{surface}^{∥}}{D_{normalexp}} = \frac{J}{J_{normalexp}}

is preserved.…”

Section: Simulation Methodsmentioning

confidence: 99%

Section: Simulation Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Molecular dynamics simulation of Ag–Cu cluster growth on a thin polymer film

Abraham

Bönitz

2018

Contributions to Plasma Physics

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Molecular Dynamics Simulations for Plasma‐Surface Interactions

Neyts

Brault

2016

Plasma Processes & Polymers

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Plasma‐surface interactions are in general highly complex due to the interplay of many concurrent processes. Molecular dynamics simulations provide insight in some of these processes, subject to the accessible time and length scales, and the availability of suitable force fields. In this introductory tutorial‐style review, we aim to describe the current capabilities and limitations of molecular dynamics simulations in this field, restricting ourselves to low‐temperature non‐thermal plasmas. Attention is paid to the simulation of the various fundamental processes occurring, including sputtering, etching, implantation, and deposition, as well as to what extent the basic plasma components can be accounted for, including ground state and excited species, electric fields, ions, photons, and electrons. A number of examples is provided, giving an bird's eye overview of the current state of the field.

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Towards an integrated modeling of the plasma-solid interface

Bönitz

Filinov

Abraham

et al. 2019

Front. Chem. Sci. Eng.

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Solids facing a plasma are a common situation in many astrophysical systems and laboratory setups. Moreover, many plasma technology applications rely on the control of the plasma-surface interaction, i.e. of the particle, momentum and energy fluxes across the plasma-solid interface. However, presently often a fundamental understanding of them is missing, so most technological applications are being developed via trial and error. The reason is that the physical processes at the interface of a low-temperature plasma and a solid are extremely complex, involving a large number of elementary processes in the plasma, in the solid as well as fluxes across the interface. An accurate theoretical treatment of these processes is very difficult due to the vastly different system properties on both sides of the interface: quantum versus classical behavior of electrons in the solid and plasma, respectively; as well as the dramatically differing electron densities, length and time scales. Moreover, often the system is far from equilibrium. In the majority of plasma simulations surface processes are either neglected or treated via phenomenological parameters such as sticking coefficients, sputter rates or secondary electron emission coefficients. However, those parameters are known only in some cases and with very limited accuracy. Similarly, while surface physics simulations have often studied the impact of single ions or neutrals, so far, the influence of a plasma medium and correlations between successive impacts have not been taken into account. Such an approach, necessarily neglects the mutual influences between plasma and solid surface and cannot have predictive power.In this paper we discuss in some detail the physical processes a the plasma-solid interface which brings us to the necessity of coupled plasma-solid simulations. We briefly summarize relevant theoretical methods from solid state and surface physics that are suitable to contribute to such an approach and identify four methods. The first are mesoscopic simulations such as kinetic Monte Carlo (KMC) and molecular dynamics (MD) that are able to treat complex processes on large scales but neglect electronic effects. The second are quantum kinetic methods based on the quantum Boltzmann equation that give access to a more accurate treatment of surface processes using simplifying models for the solid. The third approach are ab initio simulations of surface process that are based on density functional theory (DFT) and time-dependent DFT. The fourths are nonequilibrium Green functions that able to treat correlation effects in the material and at the interface. The price for the increased quality is a dramatic increase of computational effort and a restriction to short time and length scales. We conclude that, presently, none of the four methods is capable of providing a complete picture of the processes at the interface. Instead, each of them provides complementary information, and we discuss possible combinations. PACS numbers:

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Molecular dynamics simulation of gold cluster growth during sputter deposition

Cited by 29 publications

References 60 publications

Molecular dynamics simulation of Ag–Cu cluster growth on a thin polymer film

Molecular dynamics simulation of Ag–Cu cluster growth on a thin polymer film

Molecular Dynamics Simulations for Plasma‐Surface Interactions

Towards an integrated modeling of the plasma-solid interface

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