Identification of a Ni-vacancy defect in Ni-Mn- Z (Z = Ga, Sn, In): An experimental and DFT positron-annihilation study

By means of experimental positron-annihilation-lifetime measurements and theoretical density functional theory (DFT) positron-lifetime calculations, vacancy-type defects in Ni50Mn50-xSnx (x=25,20,15,13,10) and Ni50Mn50-xInx (x=25,20,16,13) systems are systematically studied. The study is extended to...

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Detalles Bibliográficos
Autores: Unzueta, I., Sánchez-Alarcos, V., Recarte, V., Pérez-Landazábal, José Ignacio, Zabala, Nerea, García, J. A., Plazaola, F.
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2019
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/203705
Acceso en línea:http://hdl.handle.net/10261/203705
Access Level:acceso abierto
Descripción
Sumario:By means of experimental positron-annihilation-lifetime measurements and theoretical density functional theory (DFT) positron-lifetime calculations, vacancy-type defects in Ni50Mn50-xSnx (x=25,20,15,13,10) and Ni50Mn50-xInx (x=25,20,16,13) systems are systematically studied. The study is extended to Ni-Mn-Ga systems as well. Experimental results are complemented with electron-positron DFT calculations carried out within the local density approximation and generalized gradient approximation, where five different parametrizations accounting for the γ(r) enhancement factor are analyzed. Theoretical results indicate that the Boronski-Nieminen parametrization of γ(r) is the one that best predicts the experimental results, which ultimately enables us to identify VNi as the vacancy present in the studied samples. The characteristic positron lifetime related to VNi ranges between 181 and 191 ps in Ni-Mn-Sn/In systems. Positron-annihilation-lifetime spectroscopy results in these two systems delimit the lower bound of the achievable vacancy concentration, which is much larger compared with the reported values in Ni-Mn-Ga systems. The present work, along with setting the basis for positron simulations in Ni-Mn based Heusler alloys, delimits the effect that the variation of vacancies has in the martensitic transformation in Ni-Mn-Sn systems.