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Curious how to simulate nanoscale processes, such as thermal transport in crystals and nanostructures, microscopic creep on polycrystalline materials, thin film growth with vapor deposition and much more at the atomic scale? Check out our new open-access publication "ATK-Force Field: a new generation molecular dynamics software package" , published in the journal Modelling and Simulation in Materials Science and Engineering (MSMSE) and selected for inclusion in MSMSE's "Highlights of 2017" !
Use QuantumATK ForceField to simulate:
Figure 2. Grain structure of the Cu polycrystals simulated with QuantumATK ForceField .
The QuantumATK ForceField module includes more than 300 built-in classical empirical potentials (Tersoff, EAM, ReaxFF, valence force fields, etc.) and a GUI to create your own potentials. Perform:
QuantumATK is designed in a modular way: individual components can easily be exchanged without having to change the entire flow. This ensures a quick and seamless switch between different levels of accuracy (ForceField, Semi-empirical, and Density Functional Theory (DFT)). For example, one could run molecular dynamics, AKMC, NEB, etc. simulations not only with classical potentials, but also at the DFT level.
Figure 3. Simulation of thermal conductance through a grain boundary in a silicon crystal with QuantumATK ForceField.
 J. Schneider, J. Hamaekers, S. T. Chill, S. Smidstrup, J. Bulin, R. Thesen, A. Blom, and K. Stokbro, "ATK-ForceField: a new generation molecular dynamics software package", Modelling Simul. Mater. Sci. Eng. 25, 085007, 2017.
 A. H. Goldan, C. Li, S. J. Pennycook, J. Schneider, A. Blomm and W. Zhao, "Molecular structure of vapor-deposited amorphous selenium", J. Appl. Phys. 120, 135101, 2016.