arXiv subjects

Mark D. Pritzker

Publications and source records attributed to Mark D. Pritzker.

2 recordsLinked to original sources

arXiv2014

Atomistic Kinetic Monte Carlo Simulations of Polycrystalline Copper Electrodeposition

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 ($\propto t^β$) is observed where $β=0.62 \pm 0.12$, 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.

physics.chem-ph↗

arXiv2013

Kinetic Monte Carlo Simulation of Electrodeposition using the Embedded-Atom Method

A kinetic Monte Carlo (KMC) method is presented to simulate the 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 KMC method accounts for deposition and surface diffusion processes including hopping, 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.

physics.chem-ph↗