My thesis focuses on the effects of chemical segregation at the grain boundaries of the High-Entropy Refractory Alloy (RHEA) TiZrHfNbTa (Senkov alloy). This alloy experimentally displays rare ductility at room temperature, the mechanism of which is still unclear. My goal is to investigate the chemo-mechanical coupling at the interface of a bicrystal to understand the impact of chemical ordering on the mechanical properties of this metastable system.
Using GRACE machine learning interatomic potentials, I aim to overcome the computational limitations that typically restrict the study of complex quinary systems. The objective is to establish a hybrid Monte Carlo/Molecular Dynamics workflow to simulate precipitation and segregation of specific elements at the grain boundary, faithfully reproducing experimental studies that highlighted the impact of this segregation on observed properties. Using this stable, segregated simulation, I will then perform mechanical testing to connect short-range chemical ordering with macroscopic performance.
| 2024–present | MSc student in Materials Science and Engineering, Montanuniversität Leoben, Austria / EEIGM (Université de Lorraine), France. Tentative thesis title: “Multiphysical Study of Intergranular Segregation and Chemo-Mechanical Coupling in the TiZrHfNbTa RHEA: Modelling via GRACE Machine Learning Potentials and Molecular Dynamics” |