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dc.contributor.author
Ramos, Susana Beatriz  
dc.contributor.author
Gonzalez Lemus, Nasly Vanessa  
dc.contributor.author
Cabeza, Gabriela Fernanda  
dc.contributor.author
Fernandez Guillermet, Armando Jorge  
dc.date.available
2018-10-05T19:02:46Z  
dc.date.issued
2016-01  
dc.identifier.citation
Ramos, Susana Beatriz; Gonzalez Lemus, Nasly Vanessa; Cabeza, Gabriela Fernanda; Fernandez Guillermet, Armando Jorge; Cohesive properties of (Cu,Ni)-(In,Sn) intermetallics: Database, electron-density correlations and interpretation of bonding trends; Pergamon-Elsevier Science Ltd; Journal of Physics and Chemistry of Solids; 93; 1-2016; 40-51  
dc.identifier.issn
0022-3697  
dc.identifier.uri
http://hdl.handle.net/11336/61790  
dc.description.abstract
This paper presents a systematic and comparative study of the composition and volume dependence of the cohesive properties for a large group of Me-X intermetallic phases (IPs) with Me=Cu,Ni and X=In,Sn, which are of interest in relation with the design of lead-free soldering (LFS) alloys. The work relies upon a database with total-energy versus volume information developed by using projected augmented waves (PAW) calculations. In previous papers by the current authors it was shown that these results account satisfactorily for the direct and indirect experimental data available. In the present work, the database is further expanded to investigate the composition dependence of the volume (V0), and the composition and volume dependence of the bulk modulus (B0) and cohesive energy (Ecoh). On these bases, an analysis is performed of the systematic effects of replacing Cu by Ni in several Me-X phases (Me=Cu,Ni and X=In,Sn) reported as stable and metastable, as well as various hypothetical compounds involved in the thermodynamic modeling of IPs using the Compound-Energy Formalism. Moreover, it is shown that the cohesion-related quantities (B0/V0)- and (Ecoh -/V0) can be correlated with a parameter expressing the number of valence electrons per unit volume. These findings are compared in detail with related relations involving the Miedema empirical electron density at the boundary of the Wigner-Seitz cell. In view of the co-variation of the cohesive properties, Ecoh is selected as a key property and its composition and structure dependence is examined in terms of a theoretical view of the bonding which involves the hybridization of the d-states of Cu or Ni with the s and p-states of In or Sn, for this class of compounds. In particular, a comparative analysis is performed of the DOS of various representative, iso-structural Me-X compounds. Various effects of relevance to understand the consequences of replacing Cu by Ni in LFS alloys are highlighted and explained microscopically for the first time.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
Pergamon-Elsevier Science Ltd  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
Ab Initio Calculations  
dc.subject
Electronic Structure  
dc.subject
Intermetallics Compounds  
dc.subject
Thermodynamic Properties  
dc.subject.classification
Astronomía  
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Ciencias Físicas  
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CIENCIAS NATURALES Y EXACTAS  
dc.title
Cohesive properties of (Cu,Ni)-(In,Sn) intermetallics: Database, electron-density correlations and interpretation of bonding trends  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2018-09-14T14:04:33Z  
dc.journal.volume
93  
dc.journal.pagination
40-51  
dc.journal.pais
Estados Unidos  
dc.journal.ciudad
Amsterdam  
dc.description.fil
Fil: Ramos, Susana Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte. Instituto de Investigación y Desarrollo en Ingeniería de Procesos, Biotecnología y Energías Alternativas. Universidad Nacional del Comahue. Instituto de Investigación y Desarrollo en Ingeniería de Procesos, Biotecnología y Energías Alternativas; Argentina. Universidad Nacional del Comahue. Facultad de Ingeniería; Argentina  
dc.description.fil
Fil: Gonzalez Lemus, Nasly Vanessa. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte. Instituto de Investigación y Desarrollo en Ingeniería de Procesos, Biotecnología y Energías Alternativas. Universidad Nacional del Comahue. Instituto de Investigación y Desarrollo en Ingeniería de Procesos, Biotecnología y Energías Alternativas; Argentina. Universidad Nacional del Comahue. Facultad de Ingeniería; Argentina  
dc.description.fil
Fil: Cabeza, Gabriela Fernanda. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina  
dc.description.fil
Fil: Fernandez Guillermet, Armando Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Área de Energía Nuclear. Instituto Balseiro; Argentina  
dc.journal.title
Journal of Physics and Chemistry of Solids  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1016/j.jpcs.2016.01.017  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022369716300178