Pressure induced ferroelastic phase transition in LuLiF4 compound
Anastasia Petrova, Oleg Nedopekin, Dmitrii Tayurskii, Benoit Minisini
TL;DR
This study uses first principles calculations to investigate how hydrostatic pressure induces a ferroelastic phase transition in LuLiF4, changing its structure at 10.5 GPa, which is identified as a second order transition.
Contribution
It provides the first computational evidence of a pressure-induced ferroelastic phase transition in LuLiF4, detailing the transition pressure and nature.
Findings
Ferroelastic transition occurs at 10.5 GPa
Transition is second order
Structural change from tetragonal to fergusonite
Abstract
The behavior of LuLiF4 sheelite (I41/a, Z = 4) under hydrostatic pressure was investigated by means of the first principles calculations. The ferroelastic phase transition from the tetragonal structure of LuLiF4 to fergusonite structure (C12/c1, Z = 4) has been found at 10.5 GPa. It has been determined that this is the second order phase transition.
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Taxonomy
TopicsInorganic Fluorides and Related Compounds · Solid-state spectroscopy and crystallography · High-pressure geophysics and materials