Abstract
Cu-Bi system is a model system for studies of interfacial phenomena, such as segregation and segregation induced faceting. In previous studies it was found that there is a strong preference for Σ = 3}111{-}111{ type facets, and their atomic structure was successfully resolved by combining high-resolution electron microscopy and computer simulation using Finnis-Sinclair type interatomic potential. The resolved grain-boundary structure was examined usingab initio full-potential linear muffin-tin orbital method by calculating formation enthalpies of several (hypothetical) Cu-Bi compounds under pressure. It was found that there is no driving force for the ordered alloy formed at the boundary to grow into a three-dimensional phase and thus specific interfacial phases are formed in this system. The range of applicability of Finnis-Sinclair potential used in the previous studies was also investigated by comparison withab initio calculations, and it was shown that the potential is entirely appropriate when Cu concentration is higher than about 66 at. %. In those cases the Cu-Bi system exhibits metallic behavior.
Article PDF
Similar content being viewed by others
Avoid common mistakes on your manuscript.
Cited References
B. Blum, M. Menyhard, D.E. Luzzi, and C.J. McMahon, Jr., “TEM Investigation of Bismuth Induced Faceting of Σ = 3 and NearΣ = 3 Grain Boundaries in Copper,”Scr. Met. Mater., 24, 2169–2173 (1990).
E.C. Urdaneta, D.E. Luzzi, and C.J. McMahon, Jr., “Grain Bound- ary Transformations in Bi-Doped Copper,”Structure and Proper- ties of Interfaces in Materials, W.A.T. Clark, U. Dahmen, and C.L. Briant, Ed., Vol. 238, Materials Research Society, Pittsburgh, PA, 201–205(1992).
E.C. Urdaneta, “Grain Boundary Transformations: A Crystal- lographic Study of Boundary Faceting in Bismuth-Doped Copper Polycrystals,” Ph.D. thesis, University of Pennsylvania, 157–169 (1993).
M. Menyhard, B. Blum, C.J. McMahon, Jr., S. Chikwambani, and J. Weertman, “Bismuth Segregation in Cu-Bi Bicrystals,”J. Phys., 49, C5?57-C5?462(1988).
M. Menyhard, B. Blum, and C.J. McMahon, Jr., “Grain Boundary Segregation and Transformations in Bi-Doped Polycrystalline Cop- per,”Acta Metall. Mater., 37, 549–557 (1989).
U. Wolf, F. Emst, T. Muschik, M.W. Finnis, and H.F. Fischmeister, “The Influence of Grain Boundary Inclination on the Structure and Energy of E3 Twin Boundaries in Copper,”Structure and Proper- ties of Interfaces in Materials, W.A.T. Clark, U. Dahmen, and C.L. Briant, Ed., Vol. 238, Materials Research Society, Pittsburgh, PA, 177–182(1992).
U. Wolf, F. Ernst, T. Muschik, M.W. Finnis, and H.F. Fischmeister, “The Influence of Grain Boundary Inclination on the Structure and Energy of Σ = 3 Grain Boundaries in Copper,”Philos. Mag. A, 66, 991–1016(1992).
F. Ernst, M.W. Finnis, D. Hofrnann, T. Muschik, U. Schönberger, and U. Wolf, “Theoretical Prediction and Direct Observation of the 9R Structure in Ag,”Phys. Rev. Lett., 69, 620–623 (1992).
T. Muschik, W. Laub, M.W. Finnis, and W. Gust, “Thermodynamics of Faceting of Σ3 Grain Boundaries in Cu,”Z Metallkd., 84, 596–604(1993).
D. Hofrnann and M.W. Finnis, “Theoretical and Experimental Analysis of Near Σ3 (211) Boundaries in Silver,”Acta Metall. Mater., 42, 3555–3567 (1994).
D.E. Luzzi, “High-Resolution Electron Microscopy Observations of Faceted Grain Boundaries and Twins in Bismuth-Doped Cop-per,”Ultramicmscopy, 37, 180–190(1991).
D.E. Luzzi, “Direct Imaging of Ordered Segregation Layers in Cop- per Doped with Bismuth,”Philos. Mag. Lett., 63, 281–287 (1991).
D.E. Luzzi, M. Yan, M. Sob, and V. Vitek, “Atomic Structure of a Grain Boundary in a Metallic Alloy: Combined Electron Microscope and Theoretical Study,”Phys. Rev. Lett., 67, 1894–1897 (1991).
M. Yan, M. Sob, D.E. Luzzi, V. Vitek, G.J. Ackland, M. Methfessel, and CO. Rodriguez, “Interatomic Forces and Atomic Structure of Grain Boundaries in Copper-Bismuth Alloys,”Phys. Rev. B, 47, 5571–5582(1993).
O.K. Andersen, O. Jepsen, and D. Glotzel, “Canonical Description of the Band Structure of Metals,”Highlights of Condensed Matter Theory, F. Bassani, F. Fumi, and M.P. Tosi, Ed., North Holland, Am- sterdam, 59–176 (1985).
M. Methfessel, “Elastic Constants and Phonon Frequencies of Si Calculated By a Fast Full-Potential Linear-Muffin-Tin-Orbital Method,”Phys. Rev. B, 38, 1537–1540(1988).
M. Methfessel, CO. Rodriguez, and O.K. Andersen, “Fast Full-Po- tential Calculations with a Converged Basis of Atom-Centered Lin- ear Muffin-Tin Orbitals: Structural and Dynamic Properties of Sili- con,”Phys. Rev. B, 40, 2009–2012 (1989).
M. Asta, D. de Fontaine, M. van Schilfgaarde, M. Sluiter, and M. Methfessel, “First-Principles Phase Stability Study of FCC Alloys in the Ti-Al System,”Phys. Rev. B, 46, 5055–5072 (1992).
M.W. Finnis and J.E. Sinclair, “A Simple Empirical N-Body Poten- tial for Transition Metals,”Philos. Mag. A, 50, 45–55 (1984).
M.S. Daw and M.I. Baskes, “Embedded-Atom Method: Derivation and Application to Impurities, Surfaces, and Other Defects in Metals, ”Phys. Rev. B, 29, 6443–6453 (1984).
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Siegl, R., Vitek, V., Luzzi, D.E. et al. Phase stability and grain boundary structure in the Cu-Bi system. JPE 18, 562 (1997). https://doi.org/10.1007/BF02665812
DOI: https://doi.org/10.1007/BF02665812