|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Advanced High-Strength Steels
||Parameter-free Finite-temperature Computations of Stacking Fault Energies for Magnetic Materials
||Fritz Körmann, Ivan Bleskov, Björn Alling, Blazej Grabowski, Biswanath Dutta, Tilmann Hickel, Jörg Neugebauer
|On-Site Speaker (Planned)
Within the last years computationally guided design strategies based on finite-temperature ab initio calculations have become a key pillar in materials design. Ab initio Gibbs energy computations have been successfully applied in the past to tackle various materials science problems related to steels. The stacking fault energy is a key quantity linking such atomistic predictions to microstructure, twin formidability and hence to durability and ductility of such materials. Theoretical challenges for predicting finite-temperature SFEs from first principles arise in particular due to the difficulties in modeling anharmonic contributions and magnetism, and their interactions with other degrees of freedom. This talk gives a brief overview on the developed methods, which allow us to include magnetic excitations and lattice vibrations on the same footing and discusses the predictive power achievable by these new approaches. Examples include SFE predictions of elemental Al, Cu, Ni, as well as FeMn steels.
||Planned: Supplemental Proceedings volume