Thermoelectric Transport Properties from Materials Project Database

Project: Research project

Project Details

Description

Northwestern will assist the materials project by
1) examining materials identified as potential thermoelectric materials within Materials Project database. In particular Rare Earth (RE) silver Chalcogenides will be synthesized and characterized for their thermoelectric performance.
2) Continue working with Materials Project code developers to extend functionality, by
developing algorithms and Python code to extract transport parameters from BoltzTrap output.
3) Further discussions with Materials Project personnel possible future capabilities to extract thermal properties (e.g. thermal conductivity), electrical (phonon-electron coupling parameters) and optical properties.
4) Continue work with with Materials Project to combine phase stability information with
calculations on defects into thermodynamic data used by Calphad approach software for full phase diagram calculations.
StatusFinished
Effective start/end date6/30/159/30/17

Funding

  • University of California, Lawrence Berkeley National Laboratory (7218473//DE-AC02-05CH11231)
  • Department of Energy (7218473//DE-AC02-05CH11231)

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