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Meeting 2017 TMS Annual Meeting & Exhibition
Symposium Computational Approaches to Materials for Energy Applications
Presentation Title Different Aspects of Disorder in Materials for Energy Conversion Studied by the KKR-CPA Calculation
Author(s) Janusz Tobola, Bartłomiej Wiendlocha, Janina Molenda, Jakub Cieslak, Stanisław Kaprzyk
On-Site Speaker (Planned) Janusz Tobola
Abstract Scope Real bulk materials that may convert various forms of energy (eg. thermoelectric, magnetocaloric or ion battery systems) commonly contain different types of chemical disorder that should be accounted for more reliable description of quantum mechanisms responsible for observed physical behaviors, and also for optimizing their performance. The KKR-CPA technique appears to be well-adapted approach to study electronic structure and physical properties in disordered systems. Ilustrative results of KKR-CPA calculations are presented, focusing on: (i) influence of electron states on Fermi surfaces, resonant-like vs. conventional-like impurity states and relativistic effects on thermoelectric performance from Boltzmann transport approach, (ii) crystal defects modifying DOS in relation to character of discharge curves in selected Li- or Na-ion battery systems, (iii) the effect of random vs. partial order of atom arrangements on phase stability and magnetic properties in high entropy alloys. This work was partly supported by the Polish National Center of Science (NCN, UMO-2015/17/B/ST3/01204).
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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