Simulation of kinetically limited growth of electrodeposited polycrystalline Ni films

Huang, Y.Y.; Zhou, Yue; Pan, Yong

doi:10.1016/j.physe.2009.06.001

Cited by 22 publications

(13 citation statements)

References 35 publications

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“…49,50 However, such an approach does not quantitatively account for void formation; in addition, only deposition times spanning less than 100 monolayers can be tracked. 20,[51][52][53][54][55][56] Ruan and Schun 57 have recently proposed an efficient KMC method which includes diffusion processes and allows for the formation of voids and vacancies during film growth. The method is capable of simulating nanocrystalline film with kinetic roughening, vacancy entrapment, grain nucleation and grain evolution.…”

Section: Plasma Enhanced Chemical Vapor Deposition (Pecvd)mentioning

confidence: 99%

A hybrid kinetic Monte Carlo method for simulating silicon films grown by plasma-enhanced chemical vapor deposition

Tsalikis

Baig

Mavrantzas

et al. 2013

The Journal of Chemical Physics

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We present a powerful kinetic Monte Carlo (KMC) algorithm that allows one to simulate the growth of nanocrystalline silicon by plasma enhanced chemical vapor deposition (PECVD) for film thicknesses as large as several hundreds of monolayers. Our method combines a standard n-fold KMC algorithm with an efficient Markovian random walk scheme accounting for the surface diffusive processes of the species involved in PECVD. These processes are extremely fast compared to chemical reactions, thus in a brute application of the KMC method more than 99% of the computational time is spent in monitoring them. Our method decouples the treatment of these events from the rest of the reactions in a systematic way, thereby dramatically increasing the efficiency of the corresponding KMC algorithm. It is also making use of a very rich kinetic model which includes 5 species (H, SiH 3 , SiH 2 , SiH, and Si 2 H 5 ) that participate in 29 reactions. We have applied the new method in simulations of silicon growth under several conditions (in particular, silane fraction in the gas mixture), including those usually realized in actual PECVD technologies. This has allowed us to directly compare against available experimental data for the growth rate, the mesoscale morphology, and the chemical composition of the deposited film as a function of dilution ratio. © 2013 AIP Publishing LLC. [http://dx

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Section: Plasma Enhanced Chemical Vapor Deposition (Pecvd)mentioning

confidence: 99%

A hybrid kinetic Monte Carlo method for simulating silicon films grown by plasma-enhanced chemical vapor deposition

Tsalikis

Baig

Mavrantzas

et al. 2013

The Journal of Chemical Physics

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“…Unlike the approach used in the SOS and SBS methods, the EAM potential is to form the Hamiltonian of the system in KMC-EAM simulations, not only to evaluate activation energies. More recent past approaches using the EAM potential directly in Monte Carlo simulations have shown promising results for the simulation of electrodeposition [28][29][30][31] including grand-canonical Monte Carlo and KMC simulations. Gimenez et al [28] carried out KMC calculations using EAM potentials for two-dimensional deposition and limited the process to the growth of a single monolayer.…”

Section: Introductionmentioning

confidence: 99%

Kinetic Monte Carlo simulation of electrodeposition using the embedded-atom method

Treeratanaphitak

Pritzker

Abukhdeir

2014

Electrochimica Acta

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A kinetic Monte Carlo (KMC) method for deposition is presented and applied to the simulation of electrodeposition of a metal on a single crystal surface of the same metal under galvanostatic conditions. This method utilizes the multi-body embedded-atom method (EAM) potential to characterize the interactions of metal atoms and adatoms. The method accounts for collective surface diffusion processes, in addition to nearest-neighbor hopping, including atom exchange and step-edge atom exchange. Steady-state deposition configurations obtained using the KMC method are validated by comparison with the structures obtained through the use of molecular dynamics (MD) simulations to relax KMC constraints. The results of this work support the use of the proposed KMC method to simulate electrodeposition processes at length (microns) and time (seconds) scales that are not feasible using other methods.

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“…Kinetic Monte Carlo (KMC) methods are an important class of simulation methods capable of modelling the dynamics of the evolution of electrodeposition at experimentally-relevant time scales. Recent advances [4][5][6] in high-fidelity atomistic KMC simulations using the highly descriptive embedded-atom method (EAM) potential [7] have moved the state-of-the-art closer to being able to make direct comparisons with experimental data from electrodeposition processes.…”

Section: Introductionmentioning

confidence: 99%

“…In a recent advance, Huang et al [6] simulated two-dimensional nickel electrodeposition under kinetically-controlled conditions in the presence of hydrogen atoms. This method used a high-fidelity atomistic resolution of the deposit and the EAM potential for Ni-Ni and Ni-H interactions [7].…”

Section: Introductionmentioning

confidence: 99%

Atomistic kinetic Monte Carlo simulations of polycrystalline copper electrodeposition

Treeratanaphitak

Pritzker

Abukhdeir

2014

Electrochemistry Communications

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A high-fidelity kinetic Monte Carlo (KMC) simulation method (T. Treeratanaphitak, M. Pritzker, N. M. Abukhdeir, Electrochim. Acta 121 (2014) 407-414) using the semi-empirical multi-body embedded-atom method (EAM) potential has been extended to model polycrystalline metal electrodeposition. Simulations using KMC-EAM are performed over a range of overpotentials to predict the effect on deposit texture evolution. Roughness-time power law behaviour (∝ t β ) is observed where β = 0.62 ± 0.12, which is in good agreement with past experimental results. Furthermore, the simulations provide insights into the dynamics of sub-surface deposit morphology which are not directly accessible from experimental measurements.

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Simulation of kinetically limited growth of electrodeposited polycrystalline Ni films

Cited by 22 publications

References 35 publications

A hybrid kinetic Monte Carlo method for simulating silicon films grown by plasma-enhanced chemical vapor deposition

A hybrid kinetic Monte Carlo method for simulating silicon films grown by plasma-enhanced chemical vapor deposition

Kinetic Monte Carlo simulation of electrodeposition using the embedded-atom method

Atomistic kinetic Monte Carlo simulations of polycrystalline copper electrodeposition

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