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dc.contributor.author | Gomis, O. | es_ES |
dc.contributor.author | Ortiz, H. M. | es_ES |
dc.contributor.author | Sans Tresserras, Juan Ángel | es_ES |
dc.contributor.author | Manjón Herrera, Francisco Javier | es_ES |
dc.contributor.author | Santamaría-Pérez, D. | es_ES |
dc.contributor.author | Rodríguez-Hernández, P. | es_ES |
dc.contributor.author | Muñoz, A. | es_ES |
dc.date.accessioned | 2016-11-16T12:41:21Z | |
dc.date.available | 2016-11-16T12:41:21Z | |
dc.date.issued | 2016-11 | |
dc.identifier.issn | 0022-3697 | |
dc.identifier.uri | http://hdl.handle.net/10251/74194 | |
dc.description.abstract | We have theoretically investigated the elastic properties of calcite-type orthoborates ABO(3) (A= Sc and In) at high pressure by means of ab initio total-energy calculations. From the elastic stiffness coefficients, we have obtained the elastic moduli (B, G and E), Poisson's ratio (nu), B/G ratio, universal elastic anisotropy index (A(U)), Vickers hardness, and sound wave velocities for both orthoborates. Our simulations show that both borates are more resistive to volume compression than to shear deformation (B > G). Both compounds are ductile and become more ductile, with an increasing elastic anisotropy, as pressure increases. We have also calculated some thermodynamic properties, like Debye temperature and minimum thermal conductivity. Finally, we have evaluated the theoretical mechanical stability of both borates at high hydrostatic pressures. It has been found that the calcite-type structure of InBO3 and ScBO3 becomes mechanically unstable at pressures beyond 56.2 and 57.7 GPa, respectively. (C) 2016 Elsevier Ltd. All rights reserved. | es_ES |
dc.description.sponsorship | This study is supported by the Spanish MICINN projects MAT2013-46649-C4-2-P/3-P and MAT2015-71070-REDC. H.M.O., A.M., and P.R-H. acknowledge computing time provided by Red Espanola de Supercomputacion (RES) and MALTA-Cluster. J.A.S. acknowledges Juan de la Cierva fellowship program for financial support. | en_EN |
dc.language | Inglés | es_ES |
dc.publisher | Elsevier | es_ES |
dc.relation.ispartof | Journal of Physics and Chemistry of Solids | es_ES |
dc.rights | Reconocimiento - No comercial - Sin obra derivada (by-nc-nd) | es_ES |
dc.subject | Oxides | es_ES |
dc.subject | Semiconductors | es_ES |
dc.subject | Ab initio calculations | es_ES |
dc.subject | High pressure | es_ES |
dc.subject | Mechanical properties | es_ES |
dc.subject.classification | FISICA APLICADA | es_ES |
dc.title | InBO3 and ScBO3 at high pressures: an ab initio study of elastic and thermodynamic properties | es_ES |
dc.type | Artículo | es_ES |
dc.identifier.doi | 10.1016/j.jpcs.2016.07.002 | |
dc.relation.projectID | info:eu-repo/grantAgreement/MINECO//MAT2013-46649-C4-2-P/ES/OXIDOS METALICOS ABO3 EN CONDICIONES EXTREMAS/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/MINECO//MAT2015-71070-REDC/ES/MATERIA A ALTA PRESION. MALTA-CONSOLIDER TEAM/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/MINECO//MAT2013-46649-C4-3-P/ES/ESTUDIO AB INITIO DE OXIDO METALICOS, MATERIALES Y NANOMATERIALES BAJO CONDICIONES EXTREMAS/ | es_ES |
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. Instituto de Diseño para la Fabricación y Producción Automatizada - Institut de Disseny per a la Fabricació i Producció Automatitzada | es_ES |
dc.contributor.affiliation | Universitat Politècnica de València. Escuela Técnica Superior de Ingeniería del Diseño - Escola Tècnica Superior d'Enginyeria del Disseny | es_ES |
dc.contributor.affiliation | Universitat Politècnica de València. Escuela Politécnica Superior de Alcoy - Escola Politècnica Superior d'Alcoi | es_ES |
dc.description.bibliographicCitation | Gomis, O.; Ortiz, HM.; Sans Tresserras, JÁ.; Manjón Herrera, FJ.; Santamaría-Pérez, D.; Rodríguez-Hernández, P.; Muñoz, A. (2016). InBO3 and ScBO3 at high pressures: an ab initio study of elastic and thermodynamic properties. Journal of Physics and Chemistry of Solids. 98:198-208. https://doi.org/10.1016/j.jpcs.2016.07.002 | es_ES |
dc.description.accrualMethod | S | es_ES |
dc.relation.publisherversion | http://dx.doi.org/10.1016/j.jpcs.2016.07.002 | es_ES |
dc.description.upvformatpinicio | 198 | es_ES |
dc.description.upvformatpfin | 208 | es_ES |
dc.type.version | info:eu-repo/semantics/publishedVersion | es_ES |
dc.description.volume | 98 | es_ES |
dc.relation.senia | 317151 | es_ES |
dc.identifier.eissn | 1879-2553 | |
dc.contributor.funder | Ministerio de Economía y Competitividad | es_ES |