Ab initio study of the cohesive properties, electronic structure and thermodynamic stability of the Ni-In and Ni-Sn intermetallics

Autores
Ramos, Susana Beatriz; Deluque Toro, Crispulo Enrique; Cabeza, Gabriela Fernanda; Fernandez Guillermet, Armando Jorge
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A comprehensive study of the structural, cohesive and electronic properties of several stable, metastable and non-stable intermetallic phases (IPs) of the Ni–In and Ni–Sn systems have been performed by ab initio density-funcional-theory (DFT) methods. Using the projector augmented wave method we have performed systematic spin polarized calculations with the exchange and correlation functions of Perdew and Wang in the generalized gradient approximation (GGA), as well as those by Ceperley and Alder in the local-density-approximation (LDA). Structural properties, the energy-of-formation (EOF) from the elements and the cohesive properties of the various phases have been established by minimizing the internal structural parameters. We present trends at 0 K in the composition dependence of the molar volumen, bulk modulus and its pressure derivative, electronic density of states, magnetic moments and the EOF of several stable and metastable IPs reported in the Ni–In and Ni–Sn systems as well as various non-stable (hypothetical) compounds which are relevant in connection with the thermodynamic analysis of the Ni–In and Ni–Sn systems using Gibbs energy models and the so-called CALPHAD techniques. The results are compared with the available experimental data and with previously reported theoretical results. The present study of the thermodynamic and cohesive properties of Ni–In/Sn intermetallic phases should contribute to the understanding of the phase-stability systematics in the Ni–In–Sn system and the design of new soldering alloys.
Fil: Ramos, Susana Beatriz. Universidad Nacional del Comahue. Facultad de Ingeniería. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Patagonia Norte; Argentina
Fil: Deluque Toro, Crispulo Enrique. Universidad Nacional del Comahue. Facultad de Ingeniería. Departamento de Física; Argentina
Fil: Cabeza, Gabriela Fernanda. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Fernandez Guillermet, Armando Jorge. Comisión Nacional de Energía Atómica. Gerencia del Area de Investigación y Aplicaciones No Nucleares. Gerencia de Física (Centro Atómico Bariloche); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Patagonia Norte; Argentina
Materia
Ab Initio Calculations
Ni-In And Ni-Sn Alloys
Thermodynamics Properties
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/2006
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/2006
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Ab initio study of the cohesive properties, electronic structure and thermodynamic stability of the Ni-In and Ni-Sn intermetallicsRamos, Susana BeatrizDeluque Toro, Crispulo EnriqueCabeza, Gabriela FernandaFernandez Guillermet, Armando JorgeAb Initio CalculationsNi-In And Ni-Sn AlloysThermodynamics Propertieshttps://purl.org/becyt/ford/2.3https://purl.org/becyt/ford/2https://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1A comprehensive study of the structural, cohesive and electronic properties of several stable, metastable and non-stable intermetallic phases (IPs) of the Ni–In and Ni–Sn systems have been performed by ab initio density-funcional-theory (DFT) methods. Using the projector augmented wave method we have performed systematic spin polarized calculations with the exchange and correlation functions of Perdew and Wang in the generalized gradient approximation (GGA), as well as those by Ceperley and Alder in the local-density-approximation (LDA). Structural properties, the energy-of-formation (EOF) from the elements and the cohesive properties of the various phases have been established by minimizing the internal structural parameters. We present trends at 0 K in the composition dependence of the molar volumen, bulk modulus and its pressure derivative, electronic density of states, magnetic moments and the EOF of several stable and metastable IPs reported in the Ni–In and Ni–Sn systems as well as various non-stable (hypothetical) compounds which are relevant in connection with the thermodynamic analysis of the Ni–In and Ni–Sn systems using Gibbs energy models and the so-called CALPHAD techniques. The results are compared with the available experimental data and with previously reported theoretical results. The present study of the thermodynamic and cohesive properties of Ni–In/Sn intermetallic phases should contribute to the understanding of the phase-stability systematics in the Ni–In–Sn system and the design of new soldering alloys.Fil: Ramos, Susana Beatriz. Universidad Nacional del Comahue. Facultad de Ingeniería. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Patagonia Norte; ArgentinaFil: Deluque Toro, Crispulo Enrique. Universidad Nacional del Comahue. Facultad de Ingeniería. Departamento de Física; ArgentinaFil: Cabeza, Gabriela Fernanda. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Fernandez Guillermet, Armando Jorge. Comisión Nacional de Energía Atómica. Gerencia del Area de Investigación y Aplicaciones No Nucleares. Gerencia de Física (Centro Atómico Bariloche); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Patagonia Norte; ArgentinaElsevier2013-04-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/2006Ramos, Susana Beatriz; Deluque Toro, Crispulo Enrique; Cabeza, Gabriela Fernanda; Fernandez Guillermet, Armando Jorge; Ab initio study of the cohesive properties, electronic structure and thermodynamic stability of the Ni-In and Ni-Sn intermetallics; Elsevier; Journal of Alloys and Compounds; 576; 10-4-2013; 302-3160925-8388enginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0925838813005781info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jallcom.2013.03.047info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-10T13:00:03Zoai:ri.conicet.gov.ar:11336/2006instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-10 13:00:03.952CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Ab initio study of the cohesive properties, electronic structure and thermodynamic stability of the Ni-In and Ni-Sn intermetallics
title Ab initio study of the cohesive properties, electronic structure and thermodynamic stability of the Ni-In and Ni-Sn intermetallics
spellingShingle Ab initio study of the cohesive properties, electronic structure and thermodynamic stability of the Ni-In and Ni-Sn intermetallics
Ramos, Susana Beatriz
Ab Initio Calculations
Ni-In And Ni-Sn Alloys
Thermodynamics Properties
title_short Ab initio study of the cohesive properties, electronic structure and thermodynamic stability of the Ni-In and Ni-Sn intermetallics
title_full Ab initio study of the cohesive properties, electronic structure and thermodynamic stability of the Ni-In and Ni-Sn intermetallics
title_fullStr Ab initio study of the cohesive properties, electronic structure and thermodynamic stability of the Ni-In and Ni-Sn intermetallics
title_full_unstemmed Ab initio study of the cohesive properties, electronic structure and thermodynamic stability of the Ni-In and Ni-Sn intermetallics
title_sort Ab initio study of the cohesive properties, electronic structure and thermodynamic stability of the Ni-In and Ni-Sn intermetallics
dc.creator.none.fl_str_mv Ramos, Susana Beatriz
Deluque Toro, Crispulo Enrique
Cabeza, Gabriela Fernanda
Fernandez Guillermet, Armando Jorge
author Ramos, Susana Beatriz
author_facet Ramos, Susana Beatriz
Deluque Toro, Crispulo Enrique
Cabeza, Gabriela Fernanda
Fernandez Guillermet, Armando Jorge
author_role author
author2 Deluque Toro, Crispulo Enrique
Cabeza, Gabriela Fernanda
Fernandez Guillermet, Armando Jorge
author2_role author
author
author
dc.subject.none.fl_str_mv Ab Initio Calculations
Ni-In And Ni-Sn Alloys
Thermodynamics Properties
topic Ab Initio Calculations
Ni-In And Ni-Sn Alloys
Thermodynamics Properties
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.3
https://purl.org/becyt/ford/2
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv A comprehensive study of the structural, cohesive and electronic properties of several stable, metastable and non-stable intermetallic phases (IPs) of the Ni–In and Ni–Sn systems have been performed by ab initio density-funcional-theory (DFT) methods. Using the projector augmented wave method we have performed systematic spin polarized calculations with the exchange and correlation functions of Perdew and Wang in the generalized gradient approximation (GGA), as well as those by Ceperley and Alder in the local-density-approximation (LDA). Structural properties, the energy-of-formation (EOF) from the elements and the cohesive properties of the various phases have been established by minimizing the internal structural parameters. We present trends at 0 K in the composition dependence of the molar volumen, bulk modulus and its pressure derivative, electronic density of states, magnetic moments and the EOF of several stable and metastable IPs reported in the Ni–In and Ni–Sn systems as well as various non-stable (hypothetical) compounds which are relevant in connection with the thermodynamic analysis of the Ni–In and Ni–Sn systems using Gibbs energy models and the so-called CALPHAD techniques. The results are compared with the available experimental data and with previously reported theoretical results. The present study of the thermodynamic and cohesive properties of Ni–In/Sn intermetallic phases should contribute to the understanding of the phase-stability systematics in the Ni–In–Sn system and the design of new soldering alloys.
Fil: Ramos, Susana Beatriz. Universidad Nacional del Comahue. Facultad de Ingeniería. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Patagonia Norte; Argentina
Fil: Deluque Toro, Crispulo Enrique. Universidad Nacional del Comahue. Facultad de Ingeniería. Departamento de Física; Argentina
Fil: Cabeza, Gabriela Fernanda. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Fernandez Guillermet, Armando Jorge. Comisión Nacional de Energía Atómica. Gerencia del Area de Investigación y Aplicaciones No Nucleares. Gerencia de Física (Centro Atómico Bariloche); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Patagonia Norte; Argentina
description A comprehensive study of the structural, cohesive and electronic properties of several stable, metastable and non-stable intermetallic phases (IPs) of the Ni–In and Ni–Sn systems have been performed by ab initio density-funcional-theory (DFT) methods. Using the projector augmented wave method we have performed systematic spin polarized calculations with the exchange and correlation functions of Perdew and Wang in the generalized gradient approximation (GGA), as well as those by Ceperley and Alder in the local-density-approximation (LDA). Structural properties, the energy-of-formation (EOF) from the elements and the cohesive properties of the various phases have been established by minimizing the internal structural parameters. We present trends at 0 K in the composition dependence of the molar volumen, bulk modulus and its pressure derivative, electronic density of states, magnetic moments and the EOF of several stable and metastable IPs reported in the Ni–In and Ni–Sn systems as well as various non-stable (hypothetical) compounds which are relevant in connection with the thermodynamic analysis of the Ni–In and Ni–Sn systems using Gibbs energy models and the so-called CALPHAD techniques. The results are compared with the available experimental data and with previously reported theoretical results. The present study of the thermodynamic and cohesive properties of Ni–In/Sn intermetallic phases should contribute to the understanding of the phase-stability systematics in the Ni–In–Sn system and the design of new soldering alloys.
publishDate 2013
dc.date.none.fl_str_mv 2013-04-10
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/2006
Ramos, Susana Beatriz; Deluque Toro, Crispulo Enrique; Cabeza, Gabriela Fernanda; Fernandez Guillermet, Armando Jorge; Ab initio study of the cohesive properties, electronic structure and thermodynamic stability of the Ni-In and Ni-Sn intermetallics; Elsevier; Journal of Alloys and Compounds; 576; 10-4-2013; 302-316
0925-8388
url http://hdl.handle.net/11336/2006
identifier_str_mv Ramos, Susana Beatriz; Deluque Toro, Crispulo Enrique; Cabeza, Gabriela Fernanda; Fernandez Guillermet, Armando Jorge; Ab initio study of the cohesive properties, electronic structure and thermodynamic stability of the Ni-In and Ni-Sn intermetallics; Elsevier; Journal of Alloys and Compounds; 576; 10-4-2013; 302-316
0925-8388
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0925838813005781
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jallcom.2013.03.047
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 12.993085

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