Discover QuantumATK ForceField: run simulations on more than 100 000 atoms with more than 300 classical interatomic potentials!

May 01 2018

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" [1], published in the journal Modelling and Simulation in Materials Science and Engineering (MSMSE) and selected for inclusion in MSMSE's "Highlights of 2017" !

Se deposit 350px

Figure 1. Simulation of vapor deposition of Se molecules on Se surface with QuantumATK ForceField [1],[2].

Use QuantumATK ForceField to simulate:

  • Thermal, thermoelectric, mechanical, piezoelectric material properties.
  • Thin film growth with vapor deposition.
  • Microscopic creep on polycrystalline materials.
  • Thermal transport in crystals and nanostructures.
  • Li diffusion in Li-S, Li-ion, Li-air, and other battery types.
  • Defect diffusion in bulk materials and surfaces.
  • Glasses (crystallization/nucleation from the melt, nano-structured crystal/glass interfaces, adsorption of molecules on glass surfaces, ...).
  • ...

cu polycrystals

Figure 2. Grain structure of the Cu polycrystals simulated with QuantumATK ForceField [1].

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:

  • Molecular Dynamics simulations to study microscopic dynamical and transport properties and simulating physical processes.
  • Metadynamics simulations via an interface to the PLUMED code to explore multidimensional free energy surfaces.
  • Adaptive Kinetic Monte Carlo (AKMC) simulations to model long timescale kinetics.
  • Nudged Elastic Band (NEB) calculations for reaction path optimization.
  • Computing the phonon properties of a material, which can be used in calculations of electron-phonon scattering, mobility, and mechanical and thermal properties.

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.

 Relevant resources

[1] 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.
[2] 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.