MD-kMC (Molecular Dynamics - kinetic Monte Carlo) is a general purpose code for the atomistic modeling of the formation of nanostructures and the calculation of their properties. For simulation of atomistic processes it uses molecular mechanics or dynamics and/or kinetic Monte Carlo methods.
To develop and apply new materials and devices, it is necessary to relate material properties with its structure and to reveal correlations between material structure and process conditions. Methods of atomistic modeling, such as molecular dynamics, are powerful tools for the prediction of material properties based on atomistic structure. At the nanosize scale, system properties are determined by the atomistic structure of the material, that is why it is necessary to predict the atomistic structure of the formed nanoobject and to calculate its properties based on this structure. In nanotechnology such predictive modeling is of particular importance since experimental setups are rather sophisticated and expensive and the experimental results are often difficult to interpret. However, atomistic structure often cannot be predicted by standard methods of atomistic modeling, because the processes should be described at different time scales. For this purpose one should use hybrid methods of multiscale modeling implemented in the MD-kMC code.
A unique feature of the MD-kMC code is the combination of structure relaxation methods with kinetic Monte Carlo methods for rare chemical processes and the dynamic assessment of possible chemical reactions, which offers a possibility of performing atomistic simulations of phase growth and the formation of irregular structures.