|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Computational Approaches to Materials for Energy Applications
||Different Aspects of Disorder in Materials for Energy Conversion Studied by the KKR-CPA Calculation
||Janusz Tobola, Bartłomiej Wiendlocha, Janina Molenda, Jakub Cieslak, Stanisław Kaprzyk
|On-Site Speaker (Planned)
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).