Artículo
Cohesive properties of (Cu,Ni)-(In,Sn) intermetallics: Database, electron-density correlations and interpretation of bonding trends
Ramos, Susana Beatriz
; Gonzalez Lemus, Nasly Vanessa
; Cabeza, Gabriela Fernanda
; Fernandez Guillermet, Armando Jorge
Fecha de publicación:
01/2016
Editorial:
Pergamon-Elsevier Science Ltd
Revista:
Journal of Physics and Chemistry of Solids
ISSN:
0022-3697
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
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.
Archivos asociados
Licencia
Identificadores
Colecciones
Articulos(CCT - PATAGONIA NORTE)
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - PATAGONIA NORTE
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - PATAGONIA NORTE
Articulos(IFISUR)
Articulos de INSTITUTO DE FISICA DEL SUR
Articulos de INSTITUTO DE FISICA DEL SUR
Articulos(PROBIEN)
Articulos de INST. DE INVESTIGACION Y DES. EN ING. DE PROCESOS, BIOTECNOLOGIA Y ENERGIAS ALTERNATIVAS
Articulos de INST. DE INVESTIGACION Y DES. EN ING. DE PROCESOS, BIOTECNOLOGIA Y ENERGIAS ALTERNATIVAS
Citación
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
Compartir
Altmétricas