Session TS6: Contact and interface mechanics

Prof. Francesco Maresca
University of Groningen, Netherlands
KEYWORDS: Twinning, Shape Memory Alloys, NiTi, Atomistic modelling.
Shape memory alloys (SMAs) possess unique properties that make them suitable for various applications, including energy-efficient actuators, biomedical devices for minimally invasive surgery, and aircraft morphing. Their distinct behaviour involves the recovery of large strains under stress or thermal cycles, and it is well-known that microstructural twinning governs this exotic mechanism. However, it is crucial to understand the structure and mobility of twin systems in martensite microstructures to determine why specific twinning systems arise more frequently than others [1].
In this study [2,3], we demonstrate with the prototypical NiTi SMA that twin interface mobility can strongly influence twin emergence. We employ an integrated methodology that combines crystallographic theory [4], state-of-the-art atomistic modelling, topological model [5], and validation using high-resolution transmission electron micrographs [6]. Our atomistic model is based on a machine learning Atomic Cluster Expansion (ACE) interatomic potential trained on an extensive density functional theory (DFT) database, and tested on key benchmark properties of B2 and B19' phases in NiTi.
Our atomistic simulations reveal that twinning stress, rather than interfacial energy, determines the occurrence of twins. Moreover, our simulations address long-standing questions by explaining the atomistic structure and propagation mechanisms of twin interfaces at zero and finite temperatures, which established theories of martensite crystallography cannot explain. This mechanistic understanding of the role of interface mobility in twin formation can help predict variant selection and inform the design of SMAs with enhanced functional performance. Moreover, our predictions of twin interface energetics and kinetics can inform higher scale models of microstructure formation (e.g. phase-field).
ACKNOWLEDGEMENT: F. Maresca acknowledges the support of the Startup Budget of the Faculty of Science and Engineering at the University of Groningen.
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Francesco Maresca is Associate Professor in Engineering Mechanics and Materials Science, and Chair of the Mechanics of Materials research group at the Engineering and Technology Institute Groningen, Faculty of Science and Engineering of the University of Groningen, the Netherlands.
Francesco received both his Bachelor (2008) and Master (2011) in Civil Engineering cum laude, at the University of Florence (Italy). In 2015 he defended cum laude his PhD in Mechanical Engineering at the Eindhoven University of Technology (the Netherlands), working on Multi-scale modeling of plasticity and damage of lath martensite in multi-phase steels, under the supervision of professor Marc Geers and professor Varvara Kouznetsova. From 2015 to 2019, Francesco has been working as a postdoctoral researcher at EPFL (Switzerland), under the supervision of Professor William Curtin. During his postdoctoral activity, Francesco used both molecular dynamics and continuum modelling to develop a new theory of martensitic phase transitions in steels as well as a new theory of solute strengthening of dislocations in bcc alloys, from dilute to high entropy alloys.
Francesco's research aims at the fundamental, multi-scale understanding (from atomistics to continuum) of plasticity, phase transitions and failure in alloys, to develop predictive theories that can be used to guide materials design in uncharted regions of the material properties space.


