Phase stability and cohesive properties of Au–Sn intermetallics: A first-principles study

Abstract

The total energies and cohesive properties of 29 Au–Sn intermetallics (stable, metastable, and virtual) are calculated from first-principles density-functional theory (DFT) employing ultrasoft pseudopotentials (USPP) and both local-density approximation (LDA) and generalized gradient approximation (GGA) for the exchange-correlation functional. Among the intermetallics considered, the ground-state structures are found to be AuSn, AuSn2, and AuSn4. Another phase Au5Sn, though present in the equilibrium diagram, lies slightly above the ground state convex hull. The formation energies of stable phases calculated using USPP–LDA and USPP–GGA are nearly the same. Except for AuSn, calorimetric data for enthalpies of formation show a good agreement with the calculated formation energies. Based on our first-principles results, it is argued that the structures of two metastable phases are cP52-type γ brass (isotypic with Al4Cu9) at Au–20.5 at.% Sn and hP1-type γ (isotypic with HgSn6–10) at Sn–8 at.% Au. For the intermetallics considered in this study, we provide optimized values of lattice parameters and Wyckoff positions. The experimental lattice parameters show a better agreement with those calculated using USPP–LDA than with USPP–GGA. The results presented here form the basis for creating a reliable thermodynamic database to facilitate calculations of stable and metastable phase diagrams of binary and multicomponent systems containing Au and Sn, relevant to electronic packaging and many other joining applications.

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TABLE I
FIG. 1
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TABLE VIII
FIG. 2
FIG. 3
FIG. 4

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Acknowledgments

This research was supported by the Semiconductor Research Corporation (Contract No. 2006-KJ-1393). In addition, this material is based on work supported by the National Science Foundation under the following NSF programs: Partnerships for Advanced Computational Infrastructure, Distributed Terascale Facility (DTF), and Terascale Extensions: Enhancements to the Extensible Terascale Facility. Specific to the NSF programs, this study utilizes Itanium clusters as a part of TeraGrid sites at the University of Illinois at Urbana-Champaign and at San Diego Supercomputing Center.

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Ghosh, G. Phase stability and cohesive properties of Au–Sn intermetallics: A first-principles study. Journal of Materials Research 23, 1398–1416 (2008). https://doi.org/10.1557/JMR.2008.0175

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