Calculation of conductivity and diffusion coefficient on BatteryMaterials 
24 May 2024

20240524-01A new service has been created on the BatteryMaterials platform for analyzing the results of calculations using the molecular dynamics method (AIMD) in the VASP program. The service allows you to calculate ionic conductivity and diffusion coefficient. The calculation is based on the root mean square displacement of atoms and the Nernst-Einstein relation, respectively.

The service was developed under the leadership of Dr. Artem Kabanov and a team of programmers Vladislav Osipov and Igor Karpukhin.

The service is available at diffusioncoefficient.batterymaterials.info