Shiyu Xing , Xuying Wang , Tao Wang , Yan Yan , Yong Sun , Peifang Li
{"title":"The crystal structure and characteristics of chlorine trifluoride under high-pressure","authors":"Shiyu Xing , Xuying Wang , Tao Wang , Yan Yan , Yong Sun , Peifang Li","doi":"10.1016/j.cplett.2024.141689","DOIUrl":null,"url":null,"abstract":"<div><div>In the article, the first-principles and particle swarm optimization methods are used to predict the high-pressure structure of ClF<sub>3</sub> with the space groups <em>P</em>1 (phase I), <em>P</em>2<sub>1</sub>/<em>c</em> (phase II), <em>P</em> <span><math><mover><mrow><mn>1</mn></mrow><mrow><mo>¯</mo></mrow></mover></math></span> (phase III), and <em>Imma</em> (phase IV). Shows transition sequence. Calculates phonons and elastic constants. Finds ClF<sub>3</sub> becomes metallic at 297 GPa. Phases II and IV meet stability criteria. All but phase I are dynamically stable.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"857 ","pages":"Article 141689"},"PeriodicalIF":2.8000,"publicationDate":"2024-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Physics Letters","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0009261424006316","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
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 (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.
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.
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
