|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Computational Design and Simulation of Materials (CDSM 2018): Atomistic Simulations
||Modelling Structural Materials in Realistic Environments by Ab Initio Thermodynamics
||Joerg Neugebauer, Fritz Koermann, Blazej Grabowski, Tilmann Hickel, Mira Todorova
|On-Site Speaker (Planned)
The progress in many branches of modern economy is based on materials that show an improved resistance with respect to extreme conditions and environments such as high mechanical stresses, high temperatures or corrosive media. Combining accurate first principles calculations with mesoscopic/macroscopic thermodynamic and/or kinetic concepts allows us now to address issues related to these conditions and to determine free energies, as well as, derived thermodynamic quantities with an accuracy that often rivals available experimental data. The flexibility and the predictive power of these approaches and the impact they can have on the development of new strategies to design materials that sustain extreme environments will be discussed for examples ranging from the growth of passive layers in corrosion, the design of light weight metallic alloys to understanding the origin of critical failure mechanisms in metallic alloys.
||Planned: Supplemental Proceedings volume