Abstract
The body‐centered cubic (bcc) to face‐centered cubic (fcc) phase transition of magnesium is explained by Bain deformation using first‐principles calculations. It is shown that the bcc structure transforms into the fcc structure at a pressure of 489 GPa. The electronic band structure of the bcc structure exhibits the Lifshitz transition. The projected density of states of the bcc structure displays the s–d hybridization near the Fermi energy under high pressure. This remarkable structural feature shows the unique pathway leading to a common bcc–fcc Bain deformation mechanism among alkaline‐earth metals.
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