An effective method to calculate atomic movements in 3D objects with tuneable stochasticity (3DO-SKMF)

We present an effective computer simulation method, called 3D object stochastic kinetic modelling framework (3DO-SKMF), to calculate atomic movements in 3D objects including surface segregation and Gibbs–Thomson effect (surface curvature). Objects with any kind of shapes can easily be considered thanks to the flexibility and versatility of the model and code. Accordingly, the model and the computer code can be used in a wide variety of applications: nanoparticles, nanorods, nanotubes, nanopillars, etc. To increase the versatility of the model, it includes stochastic noise in a tuneable manner. This means that if the noise level is zero, the model is completely deterministic (mean-field), whereas by increasing the noise level the result gets closer and closer to that obtained by a kinetic Monte Carlo calculation. This allows us to calculate processes with activation barriers. Besides demonstrating the capabilities of the model, we also reproduce an experimental result showing decomposition of Ag–Cu nanoparticles.