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High-pressure structural, elastic, and thermodynamic properties of zircon-type HoPO4 and TmPO4

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High-pressure structural, elastic, and thermodynamic properties of zircon-type HoPO4 and TmPO4

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dc.contributor.author Gomis, O. es_ES
dc.contributor.author Lavina, B. es_ES
dc.contributor.author Rodriguez-Hernandez, P. es_ES
dc.contributor.author Muñoz, A. es_ES
dc.contributor.author Errandonea, R. es_ES
dc.contributor.author Errandonea, Daniel es_ES
dc.contributor.author Bettinelli, M. es_ES
dc.date.accessioned 2020-09-09T03:31:39Z
dc.date.available 2020-09-09T03:31:39Z
dc.date.issued 2017-03-08 es_ES
dc.identifier.issn 0953-8984 es_ES
dc.identifier.uri http://hdl.handle.net/10251/149643
dc.description.abstract [EN] Zircon-type holmium phosphate (HoPO4) and thulium phosphate (TmPO4) have been studied by single-crystal x-ray diffraction and ab initio calculations. We report on the influence of pressure on the crystal structure, and on the elastic and thermodynamic properties. The equation of state for both compounds is accurately determined. We have also obtained information on the polyhedral compressibility which is used to explain the anisotropic axial compressibility and the bulk compressibility. Both compounds are ductile and more resistive to volume compression than to shear deformation at all pressures. Furthermore, the elastic anisotropy is enhanced upon compression. Finally, the calculations indicate that the possible causes that make the zircon structure unstable are mechanical instabilities and the softening of a silent B-1u mode. es_ES
dc.description.sponsorship This research is partially supported by the Spanish government MINECO under Grants No: MAT2016-75586-C4-1-P/2-P/3-P, MAT2013-46649-C4-1-P/2-P/3-P and MAT2015-71070-REDC. A.M. and P.R-H. acknowledge computing time provided by Red Espanola de Supercomputacion (RES) and MALTA-Cluster. This work was also partially supported by the National Nuclear Security Administration under the Stewardship Science Academic Alliances program through DOE Cooperative Agreement No. DE-NA0001982. Part of this work was conducted at HPCAT (Sector 16), Advanced Photon Source (APS), Argonne National Laboratory and at the Advanced Light Source (ALS), Lawrence Berkeley National Laboratory (LBNL). HPCAT operations are supported by DOE-NNSA under Award No. DE-NA0001974 and DOE-BES under Award No. DE-FG02-99ER45775, with partial instrumentation funding by NSF. APS is supported by DOE-BES, under Contract No. DE-AC02-06CH11357. The ALS is supported by the Director, Office of Science, Office of Basic Energy Sciences of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. Use of the COMPRES-GSECARS gas loading system was supported by COMPRES under NSF Cooperative Agreement EAR 11-57758 and by GSECARS through NSF grant EAR-1128799 and DOE grant DE-FG02-94ER14466. es_ES
dc.language Inglés es_ES
dc.publisher IOP Publishing es_ES
dc.relation.ispartof Journal of Physics Condensed Matter es_ES
dc.rights Reserva de todos los derechos es_ES
dc.subject Zircon es_ES
dc.subject Orthophosphate es_ES
dc.subject Elastic properties es_ES
dc.subject Equation of state es_ES
dc.subject Ab initio calculations es_ES
dc.subject X-ray diffraction es_ES
dc.subject High pressure es_ES
dc.subject.classification FISICA APLICADA es_ES
dc.title High-pressure structural, elastic, and thermodynamic properties of zircon-type HoPO4 and TmPO4 es_ES
dc.type Artículo es_ES
dc.identifier.doi 10.1088/1361-648X/aa516a es_ES
dc.relation.projectID info:eu-repo/grantAgreement/DOE//DE-AC02-06CH11357/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/NSF//1157758/US/Consortium for Materials Properties Research in Earth Sciences (COMPRES): National Facilities and Infrastructure Development for High-Pressure Geosciences Research/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/NSF//1128799/US/GeoSoilEnviroCARS: A National Resource for Earth, Planetary, Soil and Environmental Science Research at the APS/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MINECO//MAT2016-75586-C4-1-P/ES/OXIDOS METALICOS BAJO CONDICIONES EXTREMAS: SINTESIS Y CARACTERIZACION DE MATERIALES EN VOLUMEN, NANOCRISTALES Y CAPAS DELGADAS CON APLICACIONES TECNOLOGICAS/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MINECO//MAT2016-75586-C4-3-P/ES/ESTUDIO AB INITIO DE COMPUESTOS ABX4, ABO3, A2X3, PEROVSKITAS Y NANOMATERIALES BAJO CONDICIONES EXTREMAS/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/DOE//DE-AC02-05CH11231/ 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-C4-2-P/ES/OXIDOS METALICOS ABO3 EN CONDICIONES EXTREMAS/ 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.relation.projectID info:eu-repo/grantAgreement/MINECO//MAT2016-75586-C4-2-P/ES/COMPUESTOS ABO3 Y A2X3 EN CONDICIONES EXTREMAS DE PRESION Y TEMPERATURA/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MINECO//MAT2013-46649-C4-1-P/ES/ORTOVANADATOS BAJO CONDICIONES EXTREMAS: SINTESIS Y CARACTERIZACION DE MATERIALES EN VOLUMEN Y NANOCRISTALES CON APLICACIONES TECNOLOGICAS/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/DOE//DE-NA0001982/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/DOE//DE-NA0001974/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/DOE//DE-FG02-99ER45775/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/DOE//DE-FG02-94ER14466/ es_ES
dc.rights.accessRights Abierto es_ES
dc.contributor.affiliation Universitat Politècnica de València. Departamento de Física Aplicada - Departament de Física Aplicada es_ES
dc.description.bibliographicCitation Gomis, O.; Lavina, B.; Rodriguez-Hernandez, P.; Muñoz, A.; Errandonea, R.; Errandonea, D.; Bettinelli, M. (2017). High-pressure structural, elastic, and thermodynamic properties of zircon-type HoPO4 and TmPO4. Journal of Physics Condensed Matter. 29(9):1-13. https://doi.org/10.1088/1361-648X/aa516a es_ES
dc.description.accrualMethod S es_ES
dc.relation.publisherversion https://doi.org/10.1088/1361-648X/aa516a es_ES
dc.description.upvformatpinicio 1 es_ES
dc.description.upvformatpfin 13 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 29 es_ES
dc.description.issue 9 es_ES
dc.identifier.pmid 28106012 es_ES
dc.relation.pasarela S\321453 es_ES
dc.contributor.funder U.S. Department of Energy es_ES
dc.contributor.funder National Science Foundation, EEUU es_ES
dc.contributor.funder Ministerio de Economía y Competitividad es_ES
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