Kinetic Monte Carlo simulation of kinetically limited copper electrocrystallization on an atomically even surface

A two-dimensional cross-sectional kinetic Monte Carlo (2DCS-KMC) model has been developed to simulate the electrodeposition of single crystal copper on an atomically even surface. The evolution of the microstructure has been visualized and is discussed here. The cluster density, average cluster size, variance of the cluster size and average aspect ratio were obtained from the simulations. The entire growth history from the deposition of the first atom until an equivalent of 100 monolayers has been deposited has been reconstructed. The model has proven capable of capturing the effects of deposition parameters including concentration of Cu2+, temperature and applied electrode potential on growth history. These parameters have significant effects on the microstructure in terms of variance of the cluster height, width or size. However, the peak cluster density seems independent of the deposition parameters. The concentration of Cu2+ and potential have significant effects, while temperature has very little effect on the rate of change of cluster density and variance of cluster size.

[1]  A. P. Nilov,et al.  Three-dimensional nucleation and growth under controlled potential , 1990 .

[2]  M. Kotrla,et al.  Theory and simulation of crystal growth , 1997 .

[3]  M. Y. Abyaneh.  Modeling of Single Phase Electrocrystallization Processes Growth of Paraboloids with Concurrent Evolution of Hydrogen , 2004 .

[4]  George H. Gilmer,et al.  An atomistic simulator for thin film deposition in three dimensions , 1998 .

[5]  R. Compton,et al.  A review of the analysis of multiple nucleation with diffusion controlled growth , 2003 .

[6]  Richard D. Braatz,et al.  A hybrid multiscale kinetic Monte Carlo method for simulation of copper electrodeposition , 2008, J. Comput. Phys..

[7]  M. Y. Abyaneh.  Modelling diffusion controlled electrocrystallisation processes , 2006 .

[8]  Timothy O. Drews,et al.  Stochastic Simulation of the Early Stages of Kinetically Limited Electrodeposition , 2006 .

[9]  Richard D. Braatz,et al.  Multiscale simulations of copper electrodeposition onto a resistive substrate , 2005, IBM J. Res. Dev..

[10]  G. Staikov,et al.  Electrochemical phase formation and growth : an introduction to the initial stages of metal deposition , 1996 .

[11]  F. Sagués,et al.  Growth and forms in quasi-two-dimensional electrocrystallization , 2000 .

[12]  David L. Ma,et al.  Coupled mesoscale—continuum simulations of copper electrodeposition in a trench , 2004 .

[13]  M. Sluyters-Rehbach,et al.  The theory of chronoamperometry for the investigation of electrocrystallization : Mathematical description and analysis in the case of diffusion-controlled growth , 1987 .

[14]  A. Milchev.  Electrocrystallization: Fundamentals of Nucleation and Growth , 2002 .

[15]  D. W. Henderson,et al.  Quantitative metallography of β-Sn dendrites in Sn-3.8Ag-0.7Cu ball grid array solder balls via electron backscatter diffraction and polarized light microscopy , 2004 .

[16]  A. Radisic,et al.  Kinetic Monte Carlo simulations of nucleation and growth in electrodeposition. , 2005, The journal of physical chemistry. B.

[17]  M. Y. Abyaneh.  Kinetics of Two-Phase Electrocrystallization Processes I. Competitive Growth of Right-Circular Cones , 2003 .

[18]  D. Dobrev,et al.  Electrochemical growth of copper single crystals in pores of polymer ion-track membranes , 1999 .

[19]  R. Braatz,et al.  Coarse-Grained Kinetic Monte Carlo Simulation of Copper Electrodeposition with Additives , 2004 .

[20]  Sung K. Kang,et al.  The microstructure of Sn in near-eutectic Sn–Ag–Cu alloy solder joints and its role in thermomechanical fatigue , 2004 .

[21]  D. Dobrev,et al.  Periodic reverse current electrodeposition of gold in an ultrasonic field using ion-track membranes as templates: growth of gold single-crystals , 2000 .

[22]  Atomistic Monte Carlo simulations of three-dimensional polycrystalline thin films , 2003 .

[23]  L. Heerman,et al.  Theory of the chronoamperometric transient for electrochemical nucleation with diffusion-controlled growth , 1999 .

[24]  B. Scharifker,et al.  Theoretical and experimental studies of multiple nucleation , 1983 .

[25]  Thomas R. Bieler,et al.  Characterization of microstructure and crystal orientation of the tin phase in single shear lap Sn-3.5Ag solder joint specimens , 2005 .

[26]  M. Kushner,et al.  Monte Carlo Simulation of the Electrodeposition of Copper I. Additive-Free Acidic Sulfate Solution , 2002 .

[27]  A. Saedi.  A study on mutual interaction between atomistic and macroscopic phenomena during electrochemical processes using coupled finite difference – kinetic Monte Carlo model: Application to potential step test in simple copper sulfate bath , 2006 .

[28]  B. Scharifker,et al.  Three-dimensional nucleation with diffusion controlled growth: Part I. Number density of active sites and nucleation rates per site , 1984 .

[29]  Mark J. Kushner,et al.  Monte Carlo Simulation of the Electrodeposition of Copper II. Acid Sulfate Solution with Blocking Additive , 2002 .

[30]  P. Searson,et al.  Simulations of Island Growth and Island Spatial Distribution during Electrodeposition , 2007 .

[31]  W. H. Weinberg,et al.  Theoretical foundations of dynamical Monte Carlo simulations , 1991 .