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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
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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 ERKCZ01

Originating research organization

Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring organization

Office of Science (SC)

Details

DOI

10.13139/OLCF/1773493

Release date

April 5, 2021

Dataset

Dataset type

AS Animations/Simulations

Software

Paraview

Other ID number(s)

MAT222

Acknowledgements

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