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Theoretical investigation of the Pt3Al ground state

H.R. Chauke, B. Minisini, R. Drautz, D. Nguyen-Manh, P.E. Ngoepe, D. Pettifor

Intermetallics, 18, 417-421, (2010)

DOI: 10.1016/j.intermet.2009.08.016

Download: BibTEX

The deleterious low-temperature tetragonal phases in prototypical Pt-based superalloys have variously been reported as taking the tI16-U3Si (DOc), tI16-Ir3Si (DOc′) and tP16-Pt3Ga structure-types in contrast to the high-temperature cubic cP4-Cu3Au (L12) phase. We have investigated the relative stability of these four structure-types at absolute zero by using density functional theory. We find that the ground state of stoichiometric Pt3Al is tP16-Pt3Ga and that the other three lattices are mechanically unstable at absolute zero. Experiments are needed to measure the internal displacement parameters of these three competing tetragonal phases.

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{"type":"article", "name":"h.r.chauke20104", "author":"H.R. Chauke and B. Minisini and R. Drautz and D. Nguyen-Manh and P.E. Ngoepe and D. Pettifor", "title":"Theoretical investigation of the Pt$_3$Al ground state", "journal":"Intermetallics", "volume":"18", "OPTnumber":"4", "OPTmonth":"4", "year":"2010", "OPTpages":"417-421", "OPTnote":"", "OPTkey":"Intermetallics; miscellanenous; alloy design; phase stability; predictions", "DOI":"10.1016/j.intermet.2009.08.016"}
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