铍和镁晶体在超高压下的行为对比分析

IF 1.5 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Physica Status Solidi B-basic Solid State Physics Pub Date : 2024-05-19 DOI:10.1002/pssb.202300551

Nikolai A. Smirnov

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引用次数: 0

摘要

文章介绍了关于铍和镁晶体在高压和超高压（多升帕制度）下的结构相稳定性的 ab initio 计算结果。结果表明，镁发生了一系列结构转变，明显降低了晶体的堆积系数。至于铍，其高压体心立方相即使在超高压下也保持稳定。分析了铍和镁晶体在压缩条件下的电子结构变化，发现了一些有趣的效应。具体来说，在 2.5 TPa 以上的压力下，镁的电子结构出现了窄带隙。针对感兴趣的金属，构建了压力-温度图，并将其与其他研究的现有实验和理论结果进行了比较。

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Comparative Analysis for the Behavior of Beryllium and Magnesium Crystals at Ultrahigh Pressures

The article presents ab initio calculation results on the structural‐phase stability of beryllium and magnesium crystals under high and ultrahigh pressures (multiterapascal 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 bandgap appears in the electronic structure of magnesium under pressures above 2.5 TPa. For the metals of interest, pressure‐temperature diagrams are constructed and compared with available experimental and theoretical results from other investigations.

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来源期刊

Physica Status Solidi B-basic Solid State Physics 物理-物理：凝聚态物理

CiteScore

3.30

自引率

6.20%

发文量

321

审稿时长

2 months

期刊介绍： physica status solidi is devoted to the thorough peer review and the rapid publication of new and important results in all fields of solid state and materials physics, from basic science to applications and devices. Being among the largest and most important international publications, the pss journals publish review articles, letters and original work as well as special issues and conference contributions. physica status solidi b – basic solid state physics is devoted to topics such as theoretical and experimental investigations of the atomistic and electronic structure of solids in general, phase transitions, electronic and optical properties of low-dimensional, nano-scale, strongly correlated, or disordered systems, superconductivity, magnetism, ferroelectricity etc.