|About this Abstract
||2016 TMS Annual Meeting & Exhibition
||Hume-Rothery Award Symposium: Thermodynamics of Materials
||Inclusion of Phonon-Phonon and Magnon-Phonon Couplings in the Thermodynamic Description of Materials: An Ab Initio Approach
||Jörg Neugebauer, Albert Glensk, Fritz Kormann, Blazej Grabowski, Tilmann Hickel
|On-Site Speaker (Planned)
A key requirement in developing systematic approaches to explore and predict materials properties is the availability of accurate computational tools determining free energies at finite temperatures. A critical step towards this goal is the ability to accurately describe all relevant excitation mechanisms such as phonons, magnons, excited electrons. For many scientifically and technologically important materials the various excitation mechanisms are not adiabatically decoupled but non-adiabatic couplings become critical and need to be included. In the talk we will show how novel sampling strategies in the atomic configuration space together with techniques to address the spin-degrees of freedom including spin-quantization in magnetic materials allow an unbiased and accurate determination of all relevant temperature dependent free energy contributions. The flexibility and the predictive power to describe these complex excitation and coupling mechanisms will be discussed for selected materials such as ultra-high strength steels, magnetic shape memory alloys or light-weight alloys.
||Planned: A print-only volume