Simulated structure and thermodynamics of decagonal Al-Co-Cu quasicrystals

Huang, Yang; Widom, Michael; Mihalkovič, M.

doi:10.1103/PhysRevResearch.6.033145

Simulated structure and thermodynamics of decagonal Al-Co-Cu quasicrystals

Journal Article · Wed Aug 07 00:00:00 EDT 2024 · Physical Review Research

DOI:https://doi.org/10.1103/PhysRevResearch.6.033145· OSTI ID:2427009

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Atomic structures of Al-Co-Cu decagonal quasicrystals (dQCs) are investigated using empirical oscillating pair potentials (EOPP) in molecular dynamic (MD) simulations that we enhance by Monte Carlo (MC) swapping of chemical species and replica exchange. Predicted structures exhibit planar decagonal tiling patterns and are periodic along the perpendicular direction. We then recalculate the energies of promising structures using first-principles density functional theory (DFT), along with energies of competing phases. We find that our $τ$ -inflated sequence of QC approximants (QCAs) are energetically unstable at low temperature by at least 3 meV/atom. Extending our study to finite temperatures by calculating harmonic vibrational entropy, as well as anharmonic contributions that include chemical species swaps and tile flips, our results suggest that the quasicrystal phase is entropically stabilized at temperatures in the range 600-800 K and above. It decomposes into ordinary (though complex) crystal phases at low temperatures, including a partially disordered B2-type phase. We discuss the influence of density and composition on QC phase stability; we compare the structural differences between Co-rich and Cu-rich quasicrystals; and we analyze the role of entropy in stabilizing the quasicrystal, concluding with a discussion of the possible existence of “high entropy” quasicrystals.

Published by the American Physical Society 2024

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Sponsoring Organization:: USDOE

Grant/Contract Number:: SC0014506; AC02-05CH11231

OSTI ID:: 2427009

Journal Information:: Physical Review Research, Journal Name: Physical Review Research Journal Issue: 3 Vol. 6; ISSN 2643-1564; ISSN PPRHAI

Publisher:: American Physical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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