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InBO3 and ScBO3 at high pressures: an ab initio study of elastic and thermodynamic properties

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InBO3 and ScBO3 at high pressures: an ab initio study of elastic and thermodynamic properties

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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 Spanish MICINN/MAT2013-46649-C4-2-P/3-P es_ES
dc.relation Spanish MICINN/MAT2015-71070-REDC es_ES
dc.relation Juan de la Cierva fellowship program 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.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. doi:10.1016/j.jpcs.2016.07.002 es_ES
dc.description.accrualMethod Senia 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


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