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4. Simulaciones atomísticas en el sistema Cu-Sn

Author

Deluque Toro, Crispulo Enrique, Fernández, Julián Roberto, and Ramos de Debiaggi, S.

Subjects
POTENCIALES INTERATOMICOS, COBRE, TIN, SIMULATION, COPPER, MOLECULAR DYNAMICS, INTERATOMIC POTENTIALS, ESTAÑO, DINAMICA MOLECULAR, SIMULACION
Abstract

Se presenta el procedimiento de ajuste y algunas aplicaciones de una interacción atómica para el sistema Cu-Sn bajo el esquema del Átomo Embebido Modificado (MEAM). Los potenciales para los elementos puros se extraen de la literatura. La interacción cruzada entre el Cu y el Sn reproduce aceptablemente los parámetros de red, las energías de formación y el módulo de volumen de los compuestos intermetálicos de bajas temperaturas Cu3Sn y Cu6Sn5. También se asegura su estabilidad frente a otras estructuras metaestables que compiten en energía. Las simulaciones muestran mayor movilidad del Cu al estudiar la difusividad por mecanismo de vacancias en Cu3Sn, en acuerdo a la evidencia experimental We present the fitting procedure and some applications of the atomic interaction for the Cu-Sn system under the Modified Embedded Atom Method (MEAM) framework. The potentials for the pure elements are extracted from the literature. The cross interaction between Cu and Sn acceptably reproduce the lattice parameters, the formation energies and bulk moduli of the low temperature intermetallic compounds Cu3Sn and Cu6Sn5. The stability against other competing metastable structures is also assured. The simulations show a greater mobility of Cu under the vacancy mechanism in Cu3Sn, in agreement with the experimental evidence Fil: Deluque Toro, Crispulo Enrique. Universidad Nacional del Comahue. Facultad de Ingeniería (UNComa-FaIn). Neuquén. Argentina Fil: Fernández, Julián Roberto. Comisión Nacional de Energía Atómica. Gcia.Materiales, Dpto. Estruct.y Comportamiento - Universidad Nacional de General San Martín. Instituto Sábato (CNEA-UNSAM). Buenos Aires. Argentina Fil: Ramos de Debiaggi, S.. Universidad Nacional del Comahue. Facultad de Ingeniería (UNComa-FaIn). Neuquén. Argentina

Published
2012

12. Ab initio study of the structural, thermodynamic and electronic properties of the Cu10In7 intermetallic phase

Author

Ramos de Debiaggi, S., Cabeza, G.F., Toro, C. Deluque, Monti, A.M., Sommadossi, S., and Guillermet, A. Fernández

Subjects
*MOLECULAR structure, *THERMODYNAMICS, *ELECTRONIC structure, *INTERMETALLIC compounds, *COPPER, *SOLDER & soldering, *DENSITY functionals, *TIN alloys
Abstract

Abstract: The physico-chemical properties of the intermetallic phases in the Cu–In system have been a matter of considerable theoretical and experimental interest in connection with, i.a., the application of In–Sn alloys as lead-free micro-soldering alloys. Recently, a new binary compound with the chemical formula Cu10In7 has been detected in a study of the η-phase field. The structure of the Cu10In7 phase has been determined as closely related to that of the Cu11In9 compound occurring in the phase diagram, but no experimental or theoretical information on its electronic structure, thermodynamic and equation-of-state properties has yet been reported. In the present work we report the lattice parameters, bulk modulus, energy of formation from the constituent elements and the electronic structure of the new phase, calculated by applying an ab initio density-functional-theory method. Our calculation technique uses the projector augmented wave potentials and the exchange-correlation functions of Perdew and Wang in the generalized gradient approximation. The present results for the Cu10In7 phase are compared with the experimental data available, and with the trends in structural and thermodynamic properties emerging from ab initio calculations also performed in the present study for various structurally related and neighboring compounds in the Cu–In phase diagram, viz., the ideal B82–Cu2In, B81–CuIn, B82–CuIn2 phases and the Cu11In9 compound. [ABSTRACT FROM AUTHOR]

Published
2011
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