Effect of Strain on the Ionic Conductivity of Solid Electrolytes in All-Solid-State Batteries

• Applicant: Dr. Payam Kaghazchi
• Subject Area: Theoretical Chemistry: Molecules, Materials, Surfaces
• Term: from 2017 to 2019
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 383045781

• Final Report Year: 2020

Final Report Abstract

The results of this work emphasize the importance of lattice strain on the performance of battery materials in terms of ionic and/or electronic conductivity. We found that, in particular, the migration barrier of charge carriers can be tuned by lattice size. Manipulating of lattice parameters can be achieved by doping or substitution and/or nanostructuring. Calculated migration barrier as function of strain in a bare bulk material can be used to predict the global effect of doping or nanostructuring on the ionic or electronic conductivity of materials. This quantity can be either calculated using the direct method or elastic dipole method. The latter approach can provide a qualitative description to simulate, understand, and design energy materials.

Publications

• “Effect of stress/strain on ionic and electronic conductivity in LiCoO2 cathode material“. DPG, Berlin 2018
  Ashkan Moradabadi and Payam Kaghazchi
  
• "Size Induced Structural Changes in maricite NaFePO4: An In-Depth Study by Experimental and Simulations" Phys. Chem. Chem. Phys., 21, 25206 (2019)
  M. Sharma, P. Kaghazchi, Sevi Murugavel
  (See online at https://doi.org/10.1039/c9cp03838h)
• “Defect Chemistry in Al-doped Li7La3Zr2O12: a DFT study" Solid State Ionics 338,74 (2019)
  A. Moradabadi and P. Kaghazchi
  (See online at https://doi.org/10.1016/j.ssi.2019.04.023)
• “Effect of strain on ionic conductivity of cubic Li6.25Al0.25La3Zr2O12 solid electrolyte”. DPG, Regensburg 2019
  Ashkan Moradabadi and Payam Kaghazchi
  
• “Strain-Induced Ionic Conductivity of Cubic Li6.25Al0.25La3Zr2O12 solid Electrolyte“. ECS Meeting, Dallas, TX, 2019, Volume MA2019-01, L03-Computational Electrochemistry
  Ashkan Moradabadi and Payam Kaghazchi
  
• "Effect of lattice and dopant–induced strain on the conductivity of solid electrolytes: application of the elastic dipole method" Materialia 9, 100607 (2020)
  A. Moradabadi and P. Kaghazchi
  (See online at https://doi.org/10.1016/j.mtla.2020.100607)
• "Polaron Transport Mechanism in Maricite NaFePO4: A Combined Experimental and Simulation Study", Journal of Power Sources, 469, 228348 (2020)
  M. Sharma, Sevi Murugavel, and P. Kaghazchi
  (See online at https://doi.org/10.1016/j.jpowsour.2020.228348)