|About this Abstract
||2016 TMS Annual Meeting & Exhibition
||Computational Thermodynamics and Kinetics
||Cation Diffusion Path in Ionic Structures -- A Pathfinder Algorithm to Precondition NEB Calculations and a Fast Approximate Barrier Calculation Method
||Ziqin Rong, Daniil Kitchaev, Pieremanuele Canepa, Gerbrand Ceder
|On-Site Speaker (Planned)
Combing with DFT theory, the nudged elastic band (NEB) has become an established method for finding diffusion paths and migration barriers in battery materials. The current default initiation of NEB is to interpolate the band linearly between initial and final states. This linear interpolation, however, introduces two problems: (1) slow convergence for curved paths; (2) divergence of NEB calculations if one intermediate image on the linear band becomes too close to another atom. In this work, we propose a new algorithm capable of predicting diffusion paths within 10pm deviation from the final paths using simple gamma point calculations. Tested against linear interpolation, 20%~25% computational power can be saved if the final paths are curved. Based upon the algorithm, we also develop an approximate method that is able to consistently predict barriers within 50meV difference from NEB results, while costing as little as ~30% CPU hours.
||Planned: A print-only volume