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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 Direct Evaluation of Quasicrystal Bulk and Surface Energies in Density Functional Theory
Author(s) Wenhao Sun
On-Site Speaker (Planned) Wenhao Sun
Abstract Scope The discovery of quasicrystals forced solid-state chemists to revisit basic assumptions about crystallinity, bonding, and materials stability. A fundamental question emerged: Are quasicrystals thermodynamically stable? Or are quasicrystals metastable but nucleation-preferenced due to a low surface energy? Density functional theory is often used to evaluate thermodynamic stability, but quasicrystals are aperiodic and cannot be simulated using periodic boundary conditions. Here, we present a new technique to directly calculate the bulk and surface energies of quasicrystals in DFT. We compute the energies of quasicrystal nanoparticles with increasing sizes, and then fit the bulk and surface energies of the nanoparticles using a Gibbs-Thomson relationship. Using this technique, we evaluate the Tsai-type ScZn and YbCd icosehdral quasicrystals, whose structures have been resolved with atomistic resolution. From the bulk and surface energies, we construct size-dependent phase diagrams along with quasicrystal Wulff shapes, enabling us to establish the bulk and nanoscale (meta)stability of icosahedral quasicrystals.
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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