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High-pressure structural and elastic properties of Tl2O3

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dc.contributor.author Gomis, O. es_ES
dc.contributor.author Santamaría-Pérez, D. es_ES
dc.contributor.author Ruiz-Fuertes, J. es_ES
dc.contributor.author Sans, J. A. es_ES
dc.contributor.author Vilaplana Cerda, Rosario Isabel es_ES
dc.contributor.author Ortiz, H. M. es_ES
dc.contributor.author García-Domene, B. es_ES
dc.contributor.author Manjón Herrera, Francisco Javier es_ES
dc.contributor.author Errandonea, D. es_ES
dc.contributor.author Rodríguez-Hernández, P. es_ES
dc.contributor.author Muñoz, A. es_ES
dc.contributor.author Mollar García, Miguel Alfonso es_ES
dc.date.accessioned 2015-06-24T11:45:49Z
dc.date.available 2015-06-24T11:45:49Z
dc.date.issued 2014-10-07
dc.identifier.issn 0021-8979
dc.identifier.uri http://hdl.handle.net/10251/52208
dc.description.abstract The structural properties of Thallium (III) oxide (Tl2O3) have been studied both experimentally and theoretically under compression at room temperature. X-ray powder diffraction measurements up to 37.7 GPa have been complemented with ab initio total-energy calculations. The equation of state of Tl2O3 has been determined and compared to related compounds. It has been found experimentally that Tl2O3 remains in its initial cubic bixbyite-type structure up to 22.0 GPa. At this pressure, the onset of amorphization is observed, being the sample fully amorphous at 25.2 GPa. The sample retains the amorphous state after pressure release. To understand the pressure-induced amorphization process, we have studied theoretically the possible high-pressure phases of Tl2O3. Although a phase transition is theoretically predicted at 5.8 GPa to the orthorhombic Rh2O3-II-type structure and at 24.2 GPa to the orthorhombic alpha-Gd2S3-type structure, neither of these phases were observed experimentally, probably due to the hindrance of the pressure-driven phase transitions at room temperature. The theoretical study of the elastic behavior of the cubic bixbyite-type structure at high-pressure shows that amorphization above 22 GPa at room temperature might be caused by the mechanical instability of the cubic bixbyite-type structure which is theoretically predicted above 23.5 GPa. (C) 2014 AIP Publishing LLC. es_ES
dc.description.sponsorship This study was supported by the Spanish government MEC under Grant Nos. MAT2010-21270-C04-01/03/04, MAT2013-46649-C4-1/2/3-P, and CTQ2009-14596-C02-01, by the Comunidad de Madrid and European Social Fund (S2009/PPQ-1551 4161893), by MALTA Consolider Ingenio 2010 project (CSD2007-00045), and by Generalitat Valenciana (GVA-ACOMP-2013-1012 and GVA-ACOMP-2014-243). We acknowledge Diamond Light Source for time on beamline I15 under proposal EE6517 and I15 beamline scientist for technical support. A.M. and P.R.-H. acknowledge computing time provided by Red Espanola de Supercomputacion (RES) and MALTA-Cluster. B.G.-D. and J.A.S. acknowledge financial support through the FPI program and Juan de la Cierva fellowship. J.R.-F. acknowledges the Alexander von Humboldt Foundation for a postdoctoral fellowship. en_EN
dc.language Inglés es_ES
dc.publisher American Institute of Physics (AIP) es_ES
dc.relation.ispartof Journal of Applied Physics es_ES
dc.rights Reserva de todos los derechos es_ES
dc.subject Initio molecular-dynamics es_ES
dc.subject Total-Energy calculations es_ES
dc.subject Crystal thallic oxide es_ES
dc.subject Augmented-wave method es_ES
dc.subject X-Ray Diffraction es_ES
dc.subject Single crystal es_ES
dc.subject Phase-transformation es_ES
dc.subject High-temperature es_ES
dc.subject Electrical-conduction es_ES
dc.subject Induced amorphization es_ES
dc.subject.classification FISICA APLICADA es_ES
dc.title High-pressure structural and elastic properties of Tl2O3 es_ES
dc.type Artículo es_ES
dc.identifier.doi 10.1063/1.4897241
dc.relation.projectID info:eu-repo/grantAgreement/Gobierno de la Comunidad de Madrid//S2009%2FPPQ-1551/ES/Química a alta presión/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MEC//CSD2007-00045/ES/MATERIA A ALTA PRESION/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MEC//MAT2010-21270-C04-01/03/04/
dc.relation.projectID info:eu-repo/grantAgreement/MEC//MAT2013-46649-C4-1/2/3-P/
dc.relation.projectID info:eu-repo/grantAgreement/MEC//CTQ2009-14596-C02-01/
dc.relation.projectID info:eu-repo/grantAgreement/GVA//GVA-ACOMP-2013-1012/
dc.relation.projectID info:eu-repo/grantAgreement/GVA//GVA-ACOMP-2014-243/
dc.rights.accessRights Abierto es_ES
dc.contributor.affiliation Universitat Politècnica de València. Centro de Tecnologías Físicas: Acústica, Materiales y Astrofísica - Centre de Tecnologies Físiques: Acústica, Materials i Astrofísica es_ES
dc.contributor.affiliation Universitat Politècnica de València. Departamento de Física Aplicada - Departament de Física Aplicada es_ES
dc.contributor.affiliation Universitat Politècnica de València. Instituto de Diseño para la Fabricación y Producción Automatizada - Institut de Disseny per a la Fabricació i Producció Automatitzada es_ES
dc.description.bibliographicCitation Gomis, O.; Santamaría-Pérez, D.; Ruiz-Fuertes, J.; Sans, JA.; Vilaplana Cerda, RI.; Ortiz, HM.; García-Domene, B.... (2014). High-pressure structural and elastic properties of Tl2O3. Journal of Applied Physics. 116(13):133521-1-133521-9. https://doi.org/10.1063/1.4897241 es_ES
dc.description.accrualMethod S es_ES
dc.relation.publisherversion http://dx.doi.org/10.1063/1.4897241 es_ES
dc.description.upvformatpinicio 133521-1 es_ES
dc.description.upvformatpfin 133521-9 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 116 es_ES
dc.description.issue 13 es_ES
dc.relation.senia 271555
dc.identifier.eissn 1089-7550
dc.contributor.funder Ministerio de Educación y Ciencia es_ES
dc.contributor.funder Comunidad de Madrid
dc.contributor.funder Generalitat Valenciana
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