Introduction
The point_defect_diffusion calculation style estimates the diffusion rate of a point defect at a specified temperature. A system is created with a single point defect, and subjected to a long time molecular dynamics simulation. The mean square displacement for the defect is computed, and used to estimate the diffusion constant.
Disclaimers
- NIST disclaimers
- The calculation estimates the defect’s diffusion by computing the mean square displacement of all atoms in the system. This is useful for estimating rates associated with vacancies and self-interstitials as the process is not confined to a single atom’s motion. However, this makes the calculation ill-suited to measuring diffusion of substitutional impurities as it does not individually track each atom’s position throughout.