从第一原理计算看 ZrAl2 的压力诱导相变

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications Pub Date : 2024-07-26 DOI:10.1016/j.ssc.2024.115643

Xusheng Xie , Qun Wei , Jing Luo , Xiaofei Jia , Meiguang Zhang

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引用次数: 0

摘要

尽管对 ZrAl2 进行了广泛的研究，但其在高压下的结构特征和性质仍不清楚。我们利用 CALYPSO 结构搜索法结合第一性原理计算，研究了 ZrAl2 在高压下的结构演变和机械稳定性。我们的研究发现，在 198 GPa 时，ZrAl2 经历了从 P63/mmc 相到 Pmmm 相的相变。这种转变导致体积塌缩 2.1%，表明发生了一阶相变。对弹性常数和声子频谱的综合分析证实了 ZrAl2 四种新相的结构稳定性。我们的研究成果为 ZrAl2 在高压下的结构演变提供了一个全面的视角。这些宝贵的信息加深了人们对 C14 型 ZrAl2 在高压条件下的物理和化学特性的理解。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Pressure-induced phase transitions of ZrAl2 from first-principles calculations

Although ZrAl₂ has been extensively studied, its structural features and properties under high pressures remain unclear. Using the CALYPSO structural search method combined with first-principles calculations, we investigated the structural evolution and mechanical stability of ZrAl₂ at high pressures. Our research reveals that at 198 GPa, ZrAl₂ undergoes a phase transition from the P6₃/mmc phase to the Pmmm phase. This transition results in a volume collapse of 2.1%, indicating a first-order phase change. A comprehensive analysis of the elastic constants and phonon spectra confirms the structural stability of four new phases of ZrAl₂. Our research findings provide a comprehensive view of the structural evolution of ZrAl₂ under high pressure. This valuable information enhances the understanding of the physical and chemical properties of C14-type ZrAl₂ when subjected to high-pressure conditions.

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来源期刊

Solid State Communications 物理-物理：凝聚态物理

CiteScore

3.40

自引率

4.80%

发文量

287

审稿时长

51 days

期刊介绍： Solid State Communications is an international medium for the publication of short communications and original research articles on significant developments in condensed matter science, giving scientists immediate access to important, recently completed work. The journal publishes original experimental and theoretical research on the physical and chemical properties of solids and other condensed systems and also on their preparation. The submission of manuscripts reporting research on the basic physics of materials science and devices, as well as of state-of-the-art microstructures and nanostructures, is encouraged. A coherent quantitative treatment emphasizing new physics is expected rather than a simple accumulation of experimental data. Consistent with these aims, the short communications should be kept concise and short, usually not longer than six printed pages. The number of figures and tables should also be kept to a minimum. Solid State Communications now also welcomes original research articles without length restrictions. The Fast-Track section of Solid State Communications is the venue for very rapid publication of short communications on significant developments in condensed matter science. The goal is to offer the broad condensed matter community quick and immediate access to publish recently completed papers in research areas that are rapidly evolving and in which there are developments with great potential impact.