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Meeting 2023 TMS Annual Meeting & Exhibition
Symposium Frontiers of Materials Award Symposium: Intermetallic Alloys at the Edge of Complexity: Structural and Kinetic Aspects
Presentation Title Complex Intermetallic Compounds: Original Surface Structures for Unusual Surface Properties
Author(s) Emilie Gaudry
On-Site Speaker (Planned) Emilie Gaudry
Abstract Scope Complex intermetallic compounds (CIMCs) with bulk cage-like structures are a class of ordered alloys made of highly symmetric polyhedra as building blocks. Representatives of this family includes quasicrystals and their approximants, as well as intermetallic clathrates and related compounds with large crystal cells. Their unique structures can lead to unusual surface properties – at least when compared to those of conventional alloys -- which make them attractive for a number of applications, like efficient coatings, templates for building new molecular nano-structures or as novel catalytic materials. The detailed knowledge of surface structures is a necessary step to understand and tune the surface structure-property relationships. In this talk I will show that Density Functional Theory calculations, possibly combined with experimental surface science techniques, can be used to determine the thermodynamic, atomic and electronic structures of the CIMC stable surfaces. I will discuss the influence of the intrinsic bulk properties of the compounds, on their surfaces structures and properties.
Proceedings Inclusion? Planned: None Selected


Capturing the Growth of Quasicrystals Near- and Far-from-Equilibrium
Complex Intermetallic Compounds: Original Surface Structures for Unusual Surface Properties
Direct Evaluation of Quasicrystal Bulk and Surface Energies in Density Functional Theory
In-Situ Growth of PtSn4, a Complex Layered Intermetallic
Influence of Icosahedral Short-range Order in the Liquid on Solidification Morphologies
Intermetallic Compounds from Metallic-glass Precursors
Simulating Complex Crystal Structures and Their Assembly in Hard and Soft Condensed Materials

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