Unraveling Hidden Order and Dynamics in a Heterogeneous Ferroelectric System Using Machine Learning
- Dhakane, Abhijeet | Oak Ridge National Laboratory
- Ganesh, P. | Oak Ridge National Laboratory
- Sivadas, Nikhil | Oak Ridge National Laboratory
Overview
Description
We uploaded two batches of datasets: Batch-a) Equilibrium dynamics at a constant temperature at zero electric-field, with one trajectory each for 4-different defect structures (i.e. SETs 1 to 4). Each trajectory has a time-step of 0.25 fs, and is run for 7775000 time-steps, with snapshots written out every 4 time-steps (i.e. every 1fs); and Batch-b) Non-Equilibrium dynamics at a constant temperature with the same 0.25 fs time-step, but data dumped every 500 times-steps (i.e. every 125fs) for each of the SETs. The total trajectory of each defect structure (i.e. each SETs 1 to 4) is 2800000 time-steps (5600 snapshots), with stepping of electric-field by 0.01 V/Ã…, after every 100,000 time-steps (i.e. every 200 snapshots), from E=0 to E=0.05 V/Ã… to E = -0.05 V/Ã… to E=0.05 V/Ã….
Funding resources
DOE contract number
KC0403040 ERKCZ01Originating research organization
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)Sponsoring organization
Office of Science (SC)Details
DOI
10.13139/OLCF/1773493Release date
April 5, 2021Dataset
Dataset type
AS Animations/SimulationsSoftware
ParaviewOther ID number(s)
MAT222Acknowledgements
Papers using this dataset are requested to include the following text in their acknowledgements:
*Support for 10.13139/OLCF/1773493 is provided by the U.S. Department of Energy, project CNMS under Contract KC0403040 ERKCZ01. This research used resources of the Oak Ridge Leadership Computing Facility, which is a DOE Office of Science User Facility.
Category
- 36 MATERIALS SCIENCE
Keywords
- Ferroelectrics,
- Molecular Dynamics