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Título

Structural characterization of slightly boron-deficient LiB, LiB0.9 and LiB0.8, under pressure

AutorSuárez-Alcubilla, Ainhoa; Gurtubay, I. G.; Bergara, Aitor
Palabras claveCrystal structure prediction
High pressure
Lithium borides
Fecha de publicación2014
EditorInstitute of Physics Publishing
CitaciónJournal of Physics: Condensed Matter 26(47): 475402 (2014)
ResumenResults of computational investigations of two slightly boron-deficient lithium borides, LiB0.9 and LiB0.8, under pressure are reported. Structure predictions based on particle swarm optimization reveal that at low pressure both compositions adopt chain structures, as stoichiometric 1 : 1 LiB. With increasing pressure both undergo phase transitions to layered arrangements. The evolution of the structural parameters of these stoichiometries as a function of pressure and the results obtained from the enthalpies indicate that boron-deficient structures are more favoured than 1 : 1 LiB, even at zero pressure. Moreover, as pressure is increased a larger deficiency in B seems to be favoured.
URIhttp://hdl.handle.net/10261/137149
DOI10.1088/0953-8984/26/47/475402
Identificadoresdoi: 10.1088/0953-8984/26/47/475402
e-issn: 1361-648X
issn: 0953-8984
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