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Meeting 2017 TMS Annual Meeting & Exhibition
Symposium Computational Approaches to Materials for Energy Applications
Presentation Title Systematic Search for Lithium Ion Conducting Compounds by Screening of Compositions Combined with Atomistic Simulation
Author(s) Daniel Mutter, Daniel F. Urban, Christian Elsaesser
On-Site Speaker (Planned) Christian Elsaesser
Abstract Scope Solid state electrolytes (SSEs) with fast Li conductivity can significantly improve Li ion accumulators in terms of electrochemical efficiency, thermal and mechanical stability, and environmental compatibility. Compounds crystallizing in the structure of NaZr2(PO4)3 (NZP) are regarded as promising SSEs, mainly because of their three-dimensional network of migration channels. Starting from LiTi2(PO4)3, we analyzed a large variety of NZP-type materials by systematically screening the relevant parts of the periodic table, replacing Ti fully and partly by tri-, tetra-, and pentavalent cations, and the phosphate by silicate, vanadate, and arsenate anions. The influence of different elements on preferred Li sites, Li mobility, and possible migration paths were analyzed by means of a combination of computational methods, ranging from density functional theory to molecular dynamics simulations with ionic bond valence potentials. Minimum energy paths and migration barriers were identified by nudged-elastic-band and energy-lanscape-mapping calculations.
Proceedings Inclusion? Undecided

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

Ab Initio Calculations of Carrier Radiative Lifetimes
Accelerated Discovery of Novel Low-thermal-conductivity Crystals by First-principles Data-driven Approach
Design of Heteroepitaxialy Grown Quantum Dots Under External Force Fields
Different Aspects of Disorder in Materials for Energy Conversion Studied by the KKR-CPA Calculation
Energy Landscape of Point Defects in Body-centered-cubic Metals
First Principles Calculations of the Stability and Physical Properties of Thermoelectric Materials
Monte Carlo Modeling of Phonon Transport in Nanostructures
Optimizing Materials for Solar Energy Conversion: In Search for Descriptors
Structure Prediction in Novel Energy Materials Design
Systematic Search for Lithium Ion Conducting Compounds by Screening of Compositions Combined with Atomistic Simulation
Tuning Thermal Conductivity of Metal-Organic–Frameworks
Visual Search Strategies for Thermoelectrics

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