Abstract
Although ZrAl2 has been extensively studied, its structural features and properties under high pressures remain unclear. Using the CALYPSO structural search method combined with first-principles calculations, we investigated the structural evolution and mechanical stability of ZrAl2 at high pressures. Our research reveals that at 198 GPa, ZrAl2 undergoes a phase transition from the P63/mmc phase to the Pmmm phase. This transition results in a volume collapse of 2.1%, indicating a first-order phase change. A comprehensive analysis of the elastic constants and phonon spectra confirms the structural stability of four new phases of ZrAl2. Our research findings provide a comprehensive view of the structural evolution of ZrAl2 under high pressure. This valuable information enhances the understanding of the physical and chemical properties of C14-type ZrAl2 when subjected to high-pressure conditions.
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