Quantum ATK - Atomistic Simulation Applications

1. Applications in Semiconductor Development

2. Applications in Materials Development

2k. Simulation of Batteries

There is a huge need to design batteries which are cheaper, charge faster, have higher energy/power density, and are environmentally friendly. In addition to widely used Li-ion batteries, there is an intensive research effort to investigate alternative technologies such as Li-air and Li-S batteries. QuantumATK atomic-scale modeling tools enable efficient simulations relevant for all these battery types, including solid-state batteries. Two features make QuantumATK preferable to other available tools. First, it enables accurate and efficient simulations of interfaces (SEI layer), such as Li2O2/Li2CO3 in Li-air batteries. Secondly, it enables scientists and engineers to take into account the combined effect of both Brownian and electric field-induced drift contributions to the Li-ion diffusion (hopping) to describe the overall ion diffusion process. On top, a multi-model computational approach in QuantumATK allows to include electronic effects when simulating Li-ion diffusion. The approach combines classical force-field molecular dynamics (MD) simulations with a Density Functional Theory (DFT) description of time-dependent fluctuations of the atomic charges as the MD simulation progresses.

Key Benefits of QuantumATK

  • Simulate Li-ion diffusion in cathode materials using the multi-model computational approach with an applied electric field.
  • Obtain Li-ion diffusion paths and rates using combinations of various techniques such as the nudged elastic band (NEB), the harmonic transition state theory (HTST), adaptive kinetic Monte Carlo (AKMC), and time-stamped force-bias Monte Carlo simulations.
  • Calculate open-circuit voltage profile during the cell discharge.
  • Simulate interfaces with or without defects and their effects on electronic and ionic transport across such interfaces.

Learn more about QuantumATK products

Interested in applying QuantumATK software to your research? Test our software or contact us at quantumatk@synopsys.com to get more information on QuantumATK platform for atomic-scale modeling.