Ab initio comparative study of the Cu–In and Cu–Sn intermetallic phases in Cu–In–Sn alloys

Debiaggi, S. Ramos de; Toro, C. Deluque; Cabeza, Gabriela F.; Guillermet, A. Fernández

doi:10.1016/j.jallcom.2012.06.138

Cited by 31 publications

(17 citation statements)

References 48 publications

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“…It is clear to see that the lengths agrees well with those of the literature [35,38,39], where the maximum difference among them is approximately only 1.5%. The table also presents the calculated energy of formation for Cu 7 In 3 , which is highly consistent with the theoretical value [35]. The generalized Hooke's law can be used to determine the elastic coefficients of Cu 7 In 3 single crystal.…”

Section: A Mechanical Properties and Characteristicssupporting

confidence: 87%

“…It is also crucial for several industrial applications, such as solar cells and lithium ion batteries [30][31][32][33]. Investigations of the material properties of Cu 7 In 3 crystal have been very limited until recently Ramos de Debiaggi et al [34,35] explored its lattice constants, bulk modulus, energies of formation and density of states. However, its mechanical and thermodynamic properties have not yet been addressed.…”

Section: Introductionmentioning

confidence: 99%

“…The Voigt-Reuss-Hill approximation is applied to estimate the polycrystalline elastic properties and the quasi-harmonic Debye model is used to predict the temperature and pressure effects on the thermodynamic properties. The effects of temperature, hydrostatic pressure or crystal orientation on the physical properties are also assessed, and the calculation results are compared to the available experimental and theoretical calculations [35,[38][39][40][41], and also those of three other typical Cu-In compounds, i.e., CuIn, Cu2In and Cu 11 In 9 .…”

Section: Introductionmentioning

confidence: 99%

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First-principles density function calculations of physical properties of triclinic Cu7In3

Cheng

Chen

2016

2016 International Conference on Electronics Packaging (ICEP)

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First principles density functional theory calculations within the generalized gradient approximation are performed to comprehensively study the structural, elastic, electronic and thermodynamic properties of triclinic single and polycrystalline Cu7In3. The polycrystalline elastic properties are predicted using the Voigt-Reuss-Hill approximation and the thermodynamic properties are evaluated based on the quasi-harmonic Debye model. Their temperature, hydrostatic pressure or crystal orientation dependences are also addressed, and the predicted physical properties are compared with the literature experimental and theoretical data and also with those of three other Cu-In compounds, i.e., CuIn, Cu2In and Cu11In9.The present calculations show that in addition to being a much better conductor compared to Cu2In and Cu11In9, Cu7In3 crystal reveals weak elastic anisotropy, high ductility and low stiffness, and tends to become more elastically isotropic at very high hydrostatic pressure. Moreover, the Cu7In3 holds the largest high-temperature heat capacity among the four Cu-In compounds.

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Section: A Mechanical Properties and Characteristicssupporting

confidence: 87%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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First-principles density function calculations of physical properties of triclinic Cu7In3

Cheng

Chen

2016

2016 International Conference on Electronics Packaging (ICEP)

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“…We also investigated two experimental structures of the well-defined Cu 3 Sn (25 at.% Sn) and Cu 6 Sn 5 (45 at.% Sn) alloys. 42 Icosahedral and cuboctrahedral Cu 55 nanoparticles 43,44 were placed in a repeating cubic box with an edge large enough to prevent interactions between the images (more than 10 Å between successive images). Finally, the (100), (111) and (211) Cu surfaces were modeled with slabs of four atomic layers.…”

Section: Electrodeposition Ofmentioning

confidence: 99%

Cu–Sn Bimetallic Catalyst for Selective Aqueous Electroreduction of CO₂ to CO

et al. 2016

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ABSTRACT. We report a selective and stable electrocatalyst utilizing non-noble metals consisting of Cu and Sn for the efficient and selective reduction of CO 2 to CO over a wide potential range. The bimetallic electrode was prepared through the electrodeposition of Sn species on the surface of oxide-derived copper (OD-Cu). The Cu surface, when decorated with an optimal amount of Sn, resulted in a Faradaic efficiency (FE) for CO greater than 90% and a current density of −1.0 mA cm −2 at −0.6 V vs. RHE, compared to the CO FE of 63% and −2.1 mA cm −2 for OD-Cu. Excess Sn on the surface caused H 2 evolution with a decreased current density. X-ray diffraction (XRD) suggests the formation of Cu-Sn alloy. Auger electron spectroscopy of the sample surface exhibits zero-valent Cu and Sn after the electrodeposition step. Density functional theory (DFT) calculations show that replacing a single Cu atom with a Sn atom leaves the d-band orbitals mostly unperturbed, signifying no dramatic shifts in the bulk electronic structure. However, the Sn atom discomposes the multi-fold sites on pure Cu, Page 1 of 37 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 2 disfavoring the adsorption of H and leaving the adsorption of CO relatively unperturbed. Our catalytic results along with DFT calculations indicate that the presence of Sn on reduced OD-Cu diminishes the hydrogenation capability-i.e., the selectivity towards H 2 and HCOOH-while hardly affecting the CO productivity. While the pristine monometallic surfaces (both Cu and Sn) fail to selectively reduce CO 2 , the Cu-Sn bimetallic electrocatalyst generates a surface that inhibits adsorbed H*, resulting in improved CO FE. This study presents a strategy to provide a low-cost non-noble metals that can be utilized as a highly selective electrocatalyst for the efficient aqueous reduction of CO 2 . ACS Paragon Plus Environment ACS Catalysis

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“…Investigation on compositional dependence of Young's moduli for amorphous Cu-Zr thin film has been presented by Guo et al [15]. Ramos et al [16] have performed a comparative analysis of structural, cohesive and thermodynamic properties of binary intermetallic phases (IPs) occurring in Cu-In and Cu-Sn at both low and high temperature using density functional theory. Baranov [17] predicted structural stability of pure elements and binary intermetallic compounds by assuming the density of atoms as stationary and un-deformable in internal and external spherical symmetrical shell.…”

Section: Introductionmentioning

confidence: 99%

Structural, electronic, elastic and thermal properties of some transition metal CuX (X=Sc and Pd) intermetallics: A FP-LAPW study

Jain¹,

Pagare²,

Chouhan³

et al. 2014

Computational Materials Science

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Ab initio comparative study of the Cu–In and Cu–Sn intermetallic phases in Cu–In–Sn alloys

Cited by 31 publications

References 48 publications

First-principles density function calculations of physical properties of triclinic Cu7In3

First-principles density function calculations of physical properties of triclinic Cu7In3

Cu–Sn Bimetallic Catalyst for Selective Aqueous Electroreduction of CO₂ to CO

Structural, electronic, elastic and thermal properties of some transition metal CuX (X=Sc and Pd) intermetallics: A FP-LAPW study

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Ab initio comparative study of the Cu–In and Cu–Sn intermetallic phases in Cu–In–Sn alloys

Cited by 31 publications

References 48 publications

First-principles density function calculations of physical properties of triclinic Cu7In3

First-principles density function calculations of physical properties of triclinic Cu7In3

Cu–Sn Bimetallic Catalyst for Selective Aqueous Electroreduction of CO2 to CO

Structural, electronic, elastic and thermal properties of some transition metal CuX (X=Sc and Pd) intermetallics: A FP-LAPW study

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Product

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Cu–Sn Bimetallic Catalyst for Selective Aqueous Electroreduction of CO₂ to CO