QuantumATK News - ForceField Simulations

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

Using 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, ...).

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.

This module performs:

• 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

• Explore our tutorials and webinars on QuantumATK ForceField. (hyperlinks only to docs.quantumwise.com – not creating new pages on synopsys.com

References

[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. (http://iopscience.iop.org/article/10.1088/1361-651X/aa8ff0/pdf)

[2] A. H. Goldan, C. Li, S. J. Pennycook, J. Schneider, A. Blom and W. Zhao, "Molecular structure of vapor-deposited amorphous selenium", J. Appl. Phys. 120, 135101, 2016. (https://aip.scitation.org/doi/10.1063/1.4962315)