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.

中文翻译：

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高压下镁的贝氏变形机理和Lifshitz跃迁

镁的体心立方（bcc）到面心立方（fcc）的相变通过使用第一性原理计算的贝恩变形来解释。结果表明，在489 GPa的压力下，bcc结构转变为fcc结构。bcc结构的电子能带结构表现出Lifshitz跃迁。bcc结构状态的预计密度显示在高压下费米能量附近的s-d杂化。这种非凡的结构特征显示了导致碱土金属中常见的bcc-fcc贝恩变形机理的独特途径。