Abstract We compare the results of kinetic Monte Carlo (KMC) simulations of a point-island model of irreversible nucleation and growth in four-dimensions with the corresponding mean-field (MF) rate equation predictions for the monomer density, island density, island-size distribution (ISD), and capture number distribution (CND) in order to determine the critical dimension dc for meanfield behav...

For closed-loop control of thin film deposition, one would like to directly control film properties such as roughness, stress, or composition, rather than process parameters like temperatures and flow rates. This requires a model of the dynamic response of film properties to changes in process conditions. Direct atomistic simulation is far too slow to be used in this capacity, but a promising a...

The joint probability distribution ( JPD) for island sizes, s, and capture zone areas, A, provides extensive information on the distribution of islands formed during submonolayer deposition. For irreversible island formation via homogeneous nucleation, this JPD is shown to display scaling of the type F(s/sav,A/Aav), where “av” denotes average values. The form of F reflects both a broad monomoda...

Kinetic Monte Carlo (KMC) method has been widely used in simulating rare events such as chemical reactions or phase transitions. Yet lack of complete knowledge of transitions and the associated rates is one major challenge for accurate KMC predictions. In this paper, a reliable KMC (R-KMC) mechanism is proposed in which sampling is based on random sets instead of random numbers to improve the r...

We present the results of kinetic Monte Carlo simulations aimed at exploring the effect of copolymer sequence distribution on the dynamics of phase separation of an immiscible A/B binary homopolymer blend. Diblock, protein-like copolymers (PLCs), simple linear gradient, random, and alternating copolymers having equal number of A and B segments, identical chemical composition, and chain length a...

Initial condition dependence is the key to understanding the difference between ideal strength and actual strength of both crystalline and amorphous materials. Besides intrinsic structural heterogeneities in metallic glasses (MGs), a class of “extended defects” based on the “connected atomistic free volume” (CAFV) is proposed to define the microstructure (initial condition), which is crucial to...

Effect of an anisotropic detachment on a heteroepitaxial island shape is studied by means of a kinetic Monte Carlo simulation of a square lattice gas model. Only with molecular deposition followed by surface diffusion, islands grow in a ramified dendritic shape, similar to DLA. Introduction of molecular detachment from edges makes islands compact. To understand an anisotropic island shape obser...

Atoms and mohxuka adsorbed on metals affect each other even over comiderable dktances. In a , tour-d-force of density-functional methods, we establish the nature and strength of such indirect Y interactions, and explain for what adaorbate systems they can critically &act important materials= ~ properties. These perceptions are verified in kinetic Monte Carlo simulations of epitaxial gr~< ~ and ...

The program EON2 is a distributed implementation of the adaptive kinetic Monte Carlo method for long time scale simulations of tomistic systems. The method is based on the transition state theory approach within the harmonic approximation and the key step s the identification of relevant saddle points on the potential energy rim surrounding the energy minimum corresponding to a state f the syst...

The system-level dynamics of multivalent biomolecular interactions can be simulated using a rule-based kinetic Monte Carlo method in which a rejection sampling strategy is used to generate reaction events. This method becomes inefficient when simulating aggregation processes with large biomolecular complexes. Here, we present a rejectionfree method for determining the kinetics of multivalent bi...