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.
@article{arxiv.2212.14349,
title = {Comparative analysis for the behavior of beryllium and magnesium crystals at ultrahigh pressures},
author = {N. A. Smirnov},
journal= {arXiv preprint arXiv:2212.14349},
year = {2024}
}