Negative pressures in CaWO4 nanocrystals
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Negative pressures in CaWO4 nanocrystals

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Negative pressures in CaWO4 nanocrystals

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dc.contributor.author Manjón Herrera, Francisco Javier
dc.contributor.author Errandonea, Daniel Jorge Hugo
dc.contributor.author López-Solano, J.
dc.contributor.author Rodríguez-Hernández, P.
dc.contributor.author Muñoz, A.
dc.date.accessioned 2010-04-23T12:12:43Z
dc.date.available 2010-04-23T12:12:43Z
dc.date.issued 2009
dc.identifier.uri http://hdl.handle.net/10550/2276
dc.language.iso en en
dc.relation http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JAPIAU000105000009094321000001&idtype=cvips&prog=normal&doi=10.1063/1.3116727 en
dc.source MANJÓN, F. J. ; ERRANDONEA, D. ; LÓPEZ-SOLANO J. ; RODRÍGUEZ-HERNÁNDEZ, P. ; MUÑOZ, A. Negative pressures in CaWO4 nanocrystals. En: Journal of Applied Physics, 2009, vol. 105, art. no. 094321 en
dc.subject Ab initio calculations ; Calcium compounds ; Crystal growth from solution ; Crystal symmetry ; Nanostructured materials ; Solid-state phase transformations ; Total energy en
dc.title Negative pressures in CaWO4 nanocrystals en
dc.type info:eu-repo/semantics/article en
dc.type info:eu-repo/semantics/publishedVersion en
dc.subject.unesco UNESCO::FÍSICA en
dc.identifier.doi 10.1063/1.3116727 en
dc.description.abstractenglish Tetragonal scheelite-type CaWO4 nanocrystals recently prepared by a hydrothermal method show an enhancement of its structural symmetry with the decrease in nanocrystal size. The analysis of the volume dependence of the structural parameters in CaWO4 nanocrystals with the help of ab initio total-energy calculations shows that the enhancement of the symmetry in the scheelite-type nanocrystals is a consequence of the negative pressure exerted on the nanocrystals; i.e., the nanocrystals are under tension. Besides, the behavior of the structural parameters in CaWO4 nanocrystals for sizes below 10 nm suggests an onset of a scheelite-to-zircon phase transformation in good agreement with the predictions from our ab initio calculations. CaWO4 nanocrystals exhibit a reconstructive-type mechanism for the scheelite-to-zircon phase transition that seems to follow the tetragonal path that links both structures. This result is in contrast with the mechanism recently proposed for this transition in bulk ZrSiO4 where the transition goes through an intermediate monoclinic phase. en
dc.description.private Daniel.Errandonea@uv.es en

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