An integrated approach for structural characterization of complex solid state electrolytes: the case of lithium lanthanum titanate

Cheng, Y. Q.; Bi, Z. H.; Huq, A.; Feygenson, M.; Bridges, C. A.; Paranthaman, M. P.; Sumpter, B. G.

doi:10.1039/c3ta14433j

Title: An integrated approach for structural characterization of complex solid state electrolytes: the case of lithium lanthanum titanate

Journal Article · Wed Jan 08 00:00:00 EST 2014 · Journal of Materials Chemistry. A

DOI:https://doi.org/10.1039/c3ta14433j· OSTI ID:1154786

Cheng, Y. Q. ^[1]; Bi, Z. H. ^[2]; Huq, A. ^[1]; Feygenson, M. ^[1]; Bridges, C. A. ^[2]; Paranthaman, M. P. ^[2]; Sumpter, B. G. ^[3]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical and Engineering Materials Division
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical Sciences
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences and Computer Science and Mathematics Division

For neutron scattering and first principles simulation we integrate them to reveal the atomic-level to nanoscale structure of lithium lanthanum titanate (LLTO), a representative solid electrolyte material with applications in Li-ion batteries. Furthermore, the integrated approach solves the hierarchical local structure of LLTO in detail, including the coupled chemical order and topological distortion, as well as their correlation length scale and the spatial modulation with coherent boundaries. Ab initio molecular dynamics simulations are used to map out the distribution of the mobile ions and identify the migration pathway. This integrated approach provides a powerful means for detailed study of materials with complex local chemical and topological environment.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: AC05-00OR22725

OSTI ID:: 1154786

Journal Information:: Journal of Materials Chemistry. A, Vol. 2, Issue 7; ISSN 2050-7488

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

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