Materials Design by Constructing Phase Diagrams for Defects
Advanced Materials, vol. 37, pp. e2402191
Abstract
Phase transformations and crystallographic defects are two essential tools to drive innovations in materials. Bulk materials design via tuning chemical compositions is systematized using phase diagrams. It is shown here that the same thermodynamic concept can be applied to manipulate the chemistry at defects. Grain boundaries in Mg-Ga system are chosen as a model system, because Ga segregates to the boundaries, while simultaneously improving the strength and ductility of Mg alloys. To reveal the role of grain boundaries, correlated atomic-scale characterization and simulation to scope and build phase diagrams for defects are presented. The discovery is enabled by triggering phase transformations of individual grain boundaries through local alloying, and sequentially imaging the structural and chemical changes using atomic-resolution scanning transmission electron microscopy. Ab initio simulations determined the thermodynamic stability of grain boundary phases, and found out that increasing Ga content enhances grain boundary cohesion, relating to improved ductility. The methodology to trigger, trace, and simulate defect transformation at atomic resolution enables a systematic development of defect phase diagrams, providing a valuable tool to utilize chemical complexity and phase transformations at defects.
Authors 14
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Max-Planck-Institut für Nachhaltige Materialien
Affiliation as printed
Max Planck Institute for Sustainable Materials Max‐Planck‐Straße 1 40237 Düsseldorf Germany
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Max-Planck-Institut für Nachhaltige Materialien
Affiliation as printed
Max Planck Institute for Sustainable Materials Max‐Planck‐Straße 1 40237 Düsseldorf Germany
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Benjamin Berkels Aachen Aachen Institute for Advanced Study in Computational Engineering Science (AICES)
Aachen Institute for Advanced Study in Computational Engineering Science · RWTH Aachen University
Affiliation as printed
Aachen Institute for Advanced Study in Computational Engineering Science (AICES) RWTH Aachen University Schinkelstraße 2 52062 Aachen Germany
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Affiliation as printed
Insitute for Physical Metallurgy and Materials Physics RWTH Aachen 52074 Aachen Germany
Insitute for Physical Metallurgy and Materials Physics, RWTH Aachen, 52074 Aachen, Germany
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Amel Shamseldeen Ali Alhassan Aachen Aachen Institute for Advanced Study in Computational Engineering Science (AICES)
Aachen Institute for Advanced Study in Computational Engineering Science · RWTH Aachen University
Affiliation as printed
Aachen Institute for Advanced Study in Computational Engineering Science (AICES) RWTH Aachen University Schinkelstraße 2 52062 Aachen Germany
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Affiliation as printed
Materials Chemistry RWTH Aachen University Kopernikusstraße 10 52074 Aachen Germany
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Affiliation as printed
Materials Chemistry RWTH Aachen University Kopernikusstraße 10 52074 Aachen Germany
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Affiliation as printed
Insitute for Physical Metallurgy and Materials Physics RWTH Aachen 52074 Aachen Germany
Insitute for Physical Metallurgy and Materials Physics, RWTH Aachen, 52074 Aachen, Germany
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Affiliation as printed
Insitute for Physical Metallurgy and Materials Physics RWTH Aachen 52074 Aachen Germany
Insitute for Physical Metallurgy and Materials Physics, RWTH Aachen, 52074 Aachen, Germany
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Max-Planck-Institut für Nachhaltige Materialien
Affiliation as printed
Max Planck Institute for Sustainable Materials Max‐Planck‐Straße 1 40237 Düsseldorf Germany
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Gerhard Dehm corresponding
Max-Planck-Institut für Nachhaltige Materialien
Affiliation as printed
Max Planck Institute for Sustainable Materials Max‐Planck‐Straße 1 40237 Düsseldorf Germany
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Tilmann Hickel corresponding
Federal Institute For Materials Research and Testing · Max-Planck-Institut für Nachhaltige Materialien
Affiliation as printed
Federal Institute for Materials Research and Testing (BAM) Richard‐Willstätter‐Straße 11 12489 Berlin Germany
Max Planck Institute for Sustainable Materials Max‐Planck‐Straße 1 40237 Düsseldorf Germany
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Christina Scheu corresponding
Max-Planck-Institut für Nachhaltige Materialien
Affiliation as printed
Max Planck Institute for Sustainable Materials Max‐Planck‐Straße 1 40237 Düsseldorf Germany
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Siyuan Zhang corresponding
Max-Planck-Institut für Nachhaltige Materialien
Affiliation as printed
Max Planck Institute for Sustainable Materials Max‐Planck‐Straße 1 40237 Düsseldorf Germany
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