In this project, we will employ multi-scale simulation techniques to study nucleation at the atomistic scale focusing on phase decomposition in alloys and crystallization from liquid solutions. These processes involve rare barrier crossing events that occur extremely rarely on the time scale of fundamental molecular motions. As a consequence, the waiting times for nucleation events typically exceed by far the time scales accessible to molecular dynamics (MD) or Monte Carlo (MC) simulations. To overcome this difficulty, we will implement advanced transition path sampling techniques to generate nucleation pathways. Subsequently, the pathways are analyzed statistically to obtain the detailed mechanism and the kinetics of the early stages of precipitation in binary and ternary alloys and crystallization from solution. In addition, we will develop efficient effective interaction potentials based on either artificial neural network potentials or the local chemical environment approach. Both types of potentials will be parameterized and evaluated based on ab initio reference data (cooperation with P02). The multi-scale methods in space and time used in this project will provide strong links to projects P05, P12 and P14.
| Dellago, Christoph Principal Investigator, P13 | University of Vienna Compuational Physics |
| Kozeschnik, Ernst National Research Partner, P13 | Vienna University of Technology Institute of Materials Science |
| Qin, Lin Participating Researcher, P13 |
Vienna University of Technology Institute of Materials Science |
 | Redermeier, Alice Participating Researcher, P13 | Vienna University of Technology Institute of Materials Science |
