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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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Publicat a:Sci Rep
Autors principals: Tsuppayakorn-aek, Prutthipong, Luo, Wei, Watcharatharapong, Teeraphat, Ahuja, Rajeev, Bovornratanaraks, Thiti
Format: Artigo
Idioma:Inglês
Publicat: Nature Publishing Group UK 2018
Matèries:
Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC5869677/
https://ncbi.nlm.nih.gov/pubmed/29588486
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41598-018-23473-5
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