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 A numerical simulation is based on Monte Carlo implementation of modified cellular automaton model. Simulated crystal surface is represented by two dimensional matrix where value and position of the elements define 3D location of the molecule on the surface of the crystal. Relative probabilities to accept or emit molecule are calculated on the base of model of thermally activated reaction depending on near surrounding of each molecule on the surface that allows direct introducing of the surface energy into the model of the crystal growth. A model also permit calculation of concentration hole type defects formed as result of plugging bottle neck like structures on the rough surface. Parameters of single experiment can be typed in to data panel with flexible choice of to use favorite measurement units. LeoMonteCrystal provides unit converter capabilities, permitting to use initial parameters defined in various unit systems as fit a user customary. Data input panel instantly displays theoretical values for velocity crystal growth calculated for competitive theoretical models and plus most valuable - with formulas found as result of our research for given set of initial parameters. The temperature dependence of growth rate, surface roughness and defects concentration calculated by our formulas are displayed at separate chart. After modification of any one parameters all dependable variables are automatically updated accordingly providing functionality of thermodynamic and crystallography calculator. Frequently used set of parameters, corresponded to compound of interest, can be saved or imported to or from coma delimited file (MS Excel compatible). At the ''Results'' panel during simulation there are charts displaying timeline of: distance of crystal surface growth progress, its roughness, instant growth rate and concentration of the hole like defects.
 https://leokrut.comLast Updated on 2/12/2018 10:47:00 AM

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8/16/2018 2:49:31 AM
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