IMX Seminar Series - Predicting multi-component alloy microstructures using phase-field simulations

Multicomponent alloys show intricate microstructure evolution, providing materials engineers with a nearly inexhaustible variety of solutions to enhance material properties. A number of recent discoveries has largely increased the interest in multicomponent alloy design, such as high-entropy and multi-principle-element alloys, which can give access to combinations of properties that cannot be obtained in alloys based on a single major element. To fully exploit the new opportunities, a profound and systematic understanding of the effects of compositional variations and heat treatment on microstructure evolution in these alloys is required. Phase-field models to simulate the evolution of microstructures have the capability to become an important tool in computer-aided design of multi-component alloys. They can simulate the evolution of complex, multi-phase microstructures during phase transformations, deformation and annealing, taking into account a wide range of effects, such as bulk and grain boundary diffusion, transformation strains, and anisotropy in bulk and interface properties. Phase-field models can be coupled with thermodynamic and diffusion CALPHAD databases and account for experimental and calculated information on interface properties, elastic constants and crystal structures. But, today, there are still important challenges as well in applying the phase-field method to multi-component alloys, limiting the number of elements and phases that can practically be considered in a simulation. This presentation will give an introduction to the
state-of-the-art in phase-field modeling for multi-component alloys and its current challenges. Next, methodologies, integrating phase-field models with data driven and machine learning methods facilitating the application of phase-field models in multi-component alloy design are discussed.
https://www.mtm.kuleuven.be/english/research/scalint/NMDM/nano-microstructure-design-materials

Bio: Nele Moelans obtained her PhD in 2006 from KU Leuven, Department of Materials Engineering. After her PhD, she became a postdoctoral fellow of Research Foundation Flanders (2006-2010) and was a visiting postdoc at Lawrence Livermore National Laboratory (2008-2009). Since 2010, she is
professor at the Department of Materials Engineering, KU Leuven, where she is currently division head of the unit “Structural Composites and Alloys, Integrity and Nondestructive Testing” and teacher of courses related to thermodynamics, phase-transformations and modeling. Within the research group Nano- and Microstructure Design of Materials, she is leading a research team working on multi-component alloy design and microstructure simulations. In 2016, she obtained an ERC Starting Grant ”Unravelling interdiffusion effects at material interfaces – Learning from tensors of microstructure evolution simulations (INTERDIFFUSION)” and, recently, she obtained an ERC Proof of Concept grant ”Innovative digital twin concept of complex microstructure evolution in
multi-component materials (μ Twin)”. She is member of the editorial board of Journal of Magnesium and Alloys and associate editor of Materials Theory.