论文标题
超高压下铍和镁晶体的行为的比较分析
Comparative analysis for the behavior of beryllium and magnesium crystals at ultrahigh pressures
论文作者
论文摘要
本文从头开始介绍了铍和镁晶体在高和超高压力下的结构阶段稳定性（多质体状态）。显示镁会经历许多结构转化，这些结构转化显着降低了晶体堆积因子。至于铍，即使在超高压力下，其高压体内的立方相也保持稳定。分析了在压缩下的BE和MG晶体的电子结构的变化，并揭示了一些有趣的效果。具体而言，在2.5 TPA以上的压力下，镁的电子结构出现了狭窄的带隙。对于感兴趣的金属，构建了PT-DIAGRAM，并将其与其他研究的可用实验和理论结果进行了比较。
The paper presents ab initio results on the structural phase stability of beryllium and magnesium crystals under high and ultrahigh pressures (multi-terapascal regime). Magnesium is shown to undergo a number of structural transformations which markedly reduce the crystal packing factor. As for beryllium, its high-pressure body-centered cubic phase remains stable even under ultrahigh pressures. Changes in the electronic structure of Be and Mg crystals under compression are analyzed and some interesting effects are revealed. Specifically, a narrow band gap appears in the electronic structure of magnesium under pressures above 2.5 TPa. For the metals of interest, PT-diagrams are constructed and compared with available experimental and theoretical results from other investigations.
