Structural prediction of host-guest structure in lithium at high pressure

Ab initio random structure searching (AIRSS) technique is used to identify the high-pressure phases of lithium (Li). We proposed the transition mechanism from the fcc to host-guest (HG) structures at finite temperature and high pressure. This complex structural phase transformation has been calculat...

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Autores principales: Tsuppayakorn-aek, Prutthipong, Luo, Wei, Watcharatharapong, Teeraphat, Ahuja, Rajeev, Bovornratanaraks, Thiti
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2018
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5869677/
https://www.ncbi.nlm.nih.gov/pubmed/29588486
http://dx.doi.org/10.1038/s41598-018-23473-5
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author Tsuppayakorn-aek, Prutthipong
Luo, Wei
Watcharatharapong, Teeraphat
Ahuja, Rajeev
Bovornratanaraks, Thiti
author_facet Tsuppayakorn-aek, Prutthipong
Luo, Wei
Watcharatharapong, Teeraphat
Ahuja, Rajeev
Bovornratanaraks, Thiti
author_sort Tsuppayakorn-aek, Prutthipong
collection PubMed
description Ab initio random structure searching (AIRSS) technique is used to identify the high-pressure phases of lithium (Li). We proposed the transition mechanism from the fcc to host-guest (HG) structures at finite temperature and high pressure. This complex structural phase transformation has been calculated using ab initio lattice dynamics with finite displacement method which confirms the dynamical harmonic stabilization of the HG structure. The electron distribution between the host-host atoms has also been investigated by electron localization function (ELF). The strongly localized electron of p bond has led to the stability of the HG structure. This remarkable result put the HG structure to be a common high-pressure structure among alkali metals.
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spelling pubmed-58696772018-04-02 Structural prediction of host-guest structure in lithium at high pressure Tsuppayakorn-aek, Prutthipong Luo, Wei Watcharatharapong, Teeraphat Ahuja, Rajeev Bovornratanaraks, Thiti Sci Rep Article Ab initio random structure searching (AIRSS) technique is used to identify the high-pressure phases of lithium (Li). We proposed the transition mechanism from the fcc to host-guest (HG) structures at finite temperature and high pressure. This complex structural phase transformation has been calculated using ab initio lattice dynamics with finite displacement method which confirms the dynamical harmonic stabilization of the HG structure. The electron distribution between the host-host atoms has also been investigated by electron localization function (ELF). The strongly localized electron of p bond has led to the stability of the HG structure. This remarkable result put the HG structure to be a common high-pressure structure among alkali metals. Nature Publishing Group UK 2018-03-27 /pmc/articles/PMC5869677/ /pubmed/29588486 http://dx.doi.org/10.1038/s41598-018-23473-5 Text en © The Author(s) 2018 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
spellingShingle Article
Tsuppayakorn-aek, Prutthipong
Luo, Wei
Watcharatharapong, Teeraphat
Ahuja, Rajeev
Bovornratanaraks, Thiti
Structural prediction of host-guest structure in lithium at high pressure
title Structural prediction of host-guest structure in lithium at high pressure
title_full Structural prediction of host-guest structure in lithium at high pressure
title_fullStr Structural prediction of host-guest structure in lithium at high pressure
title_full_unstemmed Structural prediction of host-guest structure in lithium at high pressure
title_short Structural prediction of host-guest structure in lithium at high pressure
title_sort structural prediction of host-guest structure in lithium at high pressure
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5869677/
https://www.ncbi.nlm.nih.gov/pubmed/29588486
http://dx.doi.org/10.1038/s41598-018-23473-5
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