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Ab initio Ti-Zr-Ni phase diagram predicts stability of icosahedral TiZrNi quasicrystals

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dc.creator Hennig, R. G.
dc.creator Carlsson, A. E.
dc.creator Kelton, K. F.
dc.creator Henley, C. L.
dc.date.accessioned 2011-02-24T16:35:20Z
dc.date.available 2011-02-24T16:35:20Z
dc.date.issued 2005-04-04
dc.identifier.citation R. G. Hennig et al, "Ab initio Ti-Zr-Ni phase diagram predicts stability of icosahedral TiZrNi quasicrystals," Physical Review B 71, no. 14 (2005), doi: 10.1103/PhysRevB.71.144103 en_US
dc.identifier.issn 1550-235X
dc.identifier.uri http://hdl.handle.net/1811/48060
dc.description.abstract The ab initio phase diagram determines the energetic stability of the icosahedral TiZrNi quasicrystal. The complete ab initio zero-temperature ternary phase diagram is constructed from the calculated energies of the elemental, binary and ternary Ti-Zr-Ni phases. For this, the icosahedral i-TiZrNi quasicrystal is approximated by periodic structures of up to 123 atoms/unit cell, based on a decorated-tiling model [R. G. Hennig, K. F. Kelton, A. E. Carlsson, and C. L. Henley, Phys. Rev. B 67, 134202 (2003)]. The approximant structures containing the 45-atom Bergman cluster are nearly degenerate in energy, and are all energetically stable against the competing phases. It is concluded that i-TiZrNi is a ground-state quasicrystal, as it is experimentally the low-temperature phase for its composition. en_US
dc.language.iso en_US en_US
dc.publisher American Physical Society en_US
dc.title Ab initio Ti-Zr-Ni phase diagram predicts stability of icosahedral TiZrNi quasicrystals en_US
dc.type Article en_US
dc.identifier.doi 10.1103/PhysRevB.71.144103
dc.identifier.osuauthor hennig.4