Structural, Elastic, and Electronic Properties of Al-Cu Intermetallics from First-Principles Calculations

Zhou, Wei; Liu, Lijuan; Li, Baoling; Song, Qi; Wu, Peng

doi:10.1007/s11664-008-0587-0

Cited by 91 publications

(31 citation statements)

References 28 publications

(23 reference statements)

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“…Significant studies on cohesive properties of the Sn-Cu alloy system were reported [43][44][45]. For the Al-Cu alloy system, elastic properties of Al 2 Cu, Al 3 Cu 2 , AlCu, and AlCu 3 were examined by Zhou et al [46]. The equilibrium formation energy of a compound can be determined from the total energy of the Al p Cu q compound, taken with respect to the equivalent amounts of Al and Cu constituents in their equilibrium crystal structures: …”

Section: Discussionmentioning

confidence: 99%

Investigation of growth behavior of Al–Cu intermetallic compounds in Cu wire bonding

Chen

Lai

Wang

et al. 2011

Microelectronics Reliability

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Section: Discussionmentioning

confidence: 99%

Investigation of growth behavior of Al–Cu intermetallic compounds in Cu wire bonding

Chen

Lai

Wang

et al. 2011

Microelectronics Reliability

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“…A multiscale approach [18] was applied to model Al 2 Cu-θ phase, and was validated by the comparison with the morphology and microstructural experimental data. It was followed by several ab initio studies of Wolverton et al [19][20][21][22][23] and Zhou et al [24]. Wolverton et al [20] and Wang et al [25] showed that copper monolayers were more stable than bilayers.…”

Section: Introductionmentioning

confidence: 99%

DFT Modelling of Cu Segregation in Al-Cu Alloys Covered by an Ultrathin Oxide Film and Possible Links with Passivity

Cornette

Costa

Marcus

2017

Metals

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Abstract:We modelled with Density Functional Theory (DFT) an Al-Cu alloy covered with a passive film, with several Cu concentrations (from the limit of the isolated atom to the monolayer) at the interface with the oxide, as well as Guinier-Preston 1 (GP1) zones. At low (respectively high) concentration, Cu segregates in the first (respectively second) metal layer underneath the passive film. The Cu monolayer is the most stable configuration (−0.37 eV/Cu atom). GP1 zones were modelled, with a three-copper atom cluster in the alloy. The GP1 zone is slightly favoured with respect to the Cu monolayer under the oxide film. A low (respectively high) Cu concentration induces an electronic workfunction increase (respectively decrease) by 0.3 eV (respectively −0.4 to −0.6 eV) as compared to pure Al. In contrast, without oxide, Cu segregation at the Al surface induces no workfunction change at low concentration and an increase of 0.3 eV of the workfunction at high concentration. Thus, the presence of oxide modifies the expected tendency of workfunction increase by adding a more noble metal. For the studied models, no spontaneous electron transfer occurs to the O 2 molecule.

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“…Copper-aluminum alloys that have good mechanical properties are the most used alloys in the aeronautical field. In microelectronics, Cu/Al joints are widely used in high-direct-current systems to transmit the electric current, and could be used as alternative to Au/Al joint in high-power interconnections and fine-pitch bonding applications due to the very good mechanical, electrical and thermal properties of Cu [1,2]. The oxidation of such alloys can have crucial consequences on the phase properties.…”

Section: Introductionmentioning

confidence: 99%

“…They considered that the formation and evolution of GPzones in Al-Cu alloys can be considered as a process of increasing accumulation of copper atoms by means of local coagulation of Cu platelets. Zhou et al [1] have calculated the structural, elastic and electronic properties of Al-Cu intermetallics from first principle calculations. They obtained polycrystalline elastic properties from elastic constants.…”

Section: Introductionmentioning

confidence: 99%

Density functional study of copper segregation in aluminum

2011

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International audienceThe structural and electronic properties of Cu segregation in aluminum are studied in the framework of the density functional theory, within the projector augmented plane-wave method and both its local density approximation (LDA) and generalized gradient approximation (GGA). We first studied Al-Cu interactions in bulk phase at low copper concentration (≤3.12%: at). We conclude to a tendency to the formation of a solid solution at T=0 K. We moreover investigated surface alloy properties for varying compositions of a Cu doped Al layer in the (111) Al surface then buried in an (111) Al slab. Calculated segregation energies show unstable systems when Cu atoms are in the surface position (position 1). In the absence of ordering effects for Cu atoms in a layer (xCu=1/9 and xCu=1/3), the system is more stable when the doped layer is buried one layer under the surface (position 2), whereas for xCu=1/2 to xCu=1 (full monolayer), the doped layer is more accommodated when buried in the sub-sub-surface (position 3). First stage formation of GP1- and GP2-zones was finally modeled by doping (100) Al layers with Cu clusters in a (111) Al slab, in the surface then buried one and two layers under the surface. These multilayer clusters are more stable when buried one layer beneath the surface. Systems modeling GP1-zones are more stable than systems modeling GP2-zones. However the segregation of a full copper (100) monolayer in an (100) Al matrix shows a copper segregation deep in the bulk with a segregation barrier. Our results fit clearly into a picture of energetics and geometrical properties dominated by preferential tendency to Cu clustering close to the (111) Al surface

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Structural, Elastic, and Electronic Properties of Al-Cu Intermetallics from First-Principles Calculations

Cited by 91 publications

References 28 publications

Investigation of growth behavior of Al–Cu intermetallic compounds in Cu wire bonding

Investigation of growth behavior of Al–Cu intermetallic compounds in Cu wire bonding

DFT Modelling of Cu Segregation in Al-Cu Alloys Covered by an Ultrathin Oxide Film and Possible Links with Passivity

Density functional study of copper segregation in aluminum

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