高压下三氟化氯的晶体结构和特性

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL Chemical Physics Letters Pub Date : 2024-10-15 DOI:10.1016/j.cplett.2024.141689

Shiyu Xing , Xuying Wang , Tao Wang , Yan Yan , Yong Sun , Peifang Li

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摘要

文章采用第一性原理和粒子群优化方法预测了 ClF3 的高压结构，其空间群分别为 P1（Ⅰ相）、P21/c（Ⅱ相）、P 1¯（Ⅲ相）和 Imma（Ⅳ相）。显示过渡序列。计算声子和弹性常数。发现 ClF3 在 297 GPa 时变成金属。相 II 和相 IV 符合稳定性标准。除第一相外，其他各相都具有动态稳定性。

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The crystal structure and characteristics of chlorine trifluoride under high-pressure

In the article, the first-principles and particle swarm optimization methods are used to predict the high-pressure structure of ClF₃ with the space groups P1 (phase I), P2₁/c (phase II), P

\bar{1}

(phase III), and Imma (phase IV). Shows transition sequence. Calculates phonons and elastic constants. Finds ClF₃ becomes metallic at 297 GPa. Phases II and IV meet stability criteria. All but phase I are dynamically stable.

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来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.

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