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.