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dc.contributor.author Luna, Carla Romina
dc.contributor.author German, Estefania
dc.contributor.author Macchi, Carlos Eugenio
dc.contributor.author Juan, Alfredo
dc.contributor.author Somoza, Alberto Horacio
dc.date.available 2016-09-02T20:26:24Z
dc.date.issued 2013-01
dc.identifier.citation Luna, Carla Romina; German, Estefania; Macchi, Carlos Eugenio; Juan, Alfredo; Somoza, Alberto Horacio; On the perfect MgH2(-Nb,-Zr) systems and the influence of vacancy-like defects on their structural properties. A self-consistent first principle calculations study of the electron and positron parameters; Elsevier; Journal of Alloys and Compounds; 556; 1-2013; 188-197
dc.identifier.issn 0925-8388
dc.identifier.uri http://hdl.handle.net/11336/7415
dc.description.abstract The electronic and structural properties of MgH2 systems containing vacancies and Zr or Nb as dopants were studied using self-consistent calculations. The density of states were computed using the Vienna Ab initio Simulation Package (VASP) and the orbital overlap population weighted DOS with the Amsterdam Density Functional program. The metal–metal and metal–hydrogen bonds in the perfect hydride and this material containing a neutral Mg or H vacancies or a neutral mixed Mg–H vacancy complex were analyzed. The same calculations were also performed in the magnesium hydride with a Nb or a Zr atom as a substitutional impurity and on these systems containing the above mentioned vacancies. Simultaneously, the influence of vacancies in the hydride was studied through the calculation of the positron lifetimes and the positron–electron momentum distributions in the previously referred materials. Secondly, information on the influence of vacancies on the electron momentum density of the MgH2(–Nb,–Zr) systems was additionally obtained through the calculation of the positron–electron momentum distributions. The results obtained indicate that in the pure hydride the presence of vacancies and impurities notable diminishes the force in the atomic bonds. The stability decrease of the bonds was correlated with changes in the positron wave function in the same sites of the structures. Moreover, it was found that these changes in the positron wave function are in good agreement with the decrease of the positron lifetimes.
dc.format application/pdf
dc.language.iso eng
dc.publisher Elsevier
dc.rights info:eu-repo/semantics/restrictedAccess
dc.rights.uri https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.subject MgH2
dc.subject vacancy
dc.subject positron
dc.subject hydrogen
dc.subject.classification Física de los Materiales Condensados
dc.subject.classification Ciencias Físicas
dc.subject.classification CIENCIAS NATURALES Y EXACTAS
dc.title On the perfect MgH2(-Nb,-Zr) systems and the influence of vacancy-like defects on their structural properties. A self-consistent first principle calculations study of the electron and positron parameters
dc.type info:eu-repo/semantics/article
dc.type info:ar-repo/semantics/artículo
dc.type info:eu-repo/semantics/publishedVersion
dc.date.updated 2016-03-02T13:41:36Z
dc.journal.volume 556
dc.journal.pagination 188-197
dc.journal.pais Países Bajos
dc.journal.ciudad Amsterdam
dc.description.fil Fil: Luna, Carla Romina. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Física de Materiales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil Fil: German, Estefania. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Física de Materiales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil Fil: Macchi, Carlos Eugenio. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Física de Materiales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina
dc.description.fil Fil: Somoza, Alberto Horacio. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Física de Materiales; Argentina. Provincia de Buenos Aires. Gobernación. Comisión de Investigaciones Científicas; Argentina
dc.journal.title Journal of Alloys and Compounds
dc.relation.alternativeid info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S092583881202364X
dc.relation.alternativeid info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.jallcom.2012.12.121


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info:eu-repo/semantics/restrictedAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Atribución-NoComercial-SinDerivadas 2.5 Argentina (CC BY-NC-ND 2.5 AR)