Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 11(24), p. 7007-7013, 2022
DOI: 10.1039/d1cp05803g
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Pressure tuned incommensurability and guest structure transition in compressed scandium from machine learning atomic simulation
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Abstract
We resolve the solid-phase transition between Sc-I and H–G Sc-II phases, which is fully reconstructive in nature, and found that a higher pressure will destabilize the face-centered tetragonal (fct, Sc-IIa) guest structure to a body-centered tetragonal phase (bct, Sc-IIb) while sustaining the host structure.