A New Kinetic Monte Carlo Algorithm for Heteroepitactical Growth: Case Study of C60 Growth on Pentacene

2012 ◽  
Vol 8 (3) ◽  
pp. 1048-1057 ◽  
Author(s):  
Rebecca A. Cantrell ◽  
Paulette Clancy
Keyword(s):  
Monte Carlo ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Algorithm

scholarly journals A First-Passage Kinetic Monte Carlo algorithm for complex diffusion–reaction systems

2010 ◽  
Vol 229 (9) ◽  
pp. 3214-3236 ◽  
Author(s):  
Aleksandar Donev ◽  
Vasily V. Bulatov ◽  
Tomas Oppelstrup ◽  
George H. Gilmer ◽  
Babak Sadigh ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Algorithm ◽  
Diffusion Reaction ◽  
First Passage ◽  
Reaction Systems ◽  
Complex Diffusion

scholarly journals Kinetic Monte Carlo  Modelling of Dissolution and  Passive Film Formation in  Fe-Cr Alloys

2021 ◽  
Author(s):  
◽  
Amanda Jeanne Parker
Keyword(s):  
Monte Carlo ◽  
Passive Film ◽  
Surface Passivation ◽  
Chromium Content ◽  
Film Formation ◽  
Kinetic Monte Carlo ◽  
Threshold Level ◽  
Monte Carlo Algorithm ◽  
Atomistic Simulations ◽  
Iron Chromium

<p>Stainless steels differ from iron in that chromium content allows for the formation of a passive iron-chromium oxide film which is only nanometres in thickness, offering protection from the environment. While the composition of this oxide layer has been established, the mechanism of its formation is not well understood. In particular, the threshold level of chromium for oxide formation is significantly lower then the chromium content of the alloy itself. We present a Cahn Hilliard type analytical model that relates the onset of passivation to an instability which leads to a phase segregating current above 17% Cr in a bulk alloy. Proposing that this current could lead to Cr enrichment at a surface, we compare atomistic simulations with and without a surface driven Cr current. We implemented a kinetic Monte Carlo algorithm with extensions to allow for vacancy assisted nearest neighbour migration in a body centered cubic alloy, tracking a surface, dissolution and surface passivation. We compare the time evolution of Fe dissolution rates, Cr surface enrichment and the threshold for passive film formation and find that the Cr current has a significant impact on each of these properties.</p>

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