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Your search keyword '"Ngoepe, P.E."' showing total 7 results
Start Over Author "Ngoepe, P.E." Journal intermetallics
7 results on '"Ngoepe, P.E."'

7. Theoretical investigation of the Pt3Al ground state

Author

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

Subjects
*BINARY metallic systems, *INTERMETALLIC compounds, *MOLECULAR structure, *TEMPERATURE effect, *DENSITY functionals, *STOICHIOMETRY, *CRYSTAL lattices
Abstract

Abstract: 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. [Copyright &y& Elsevier]

Published
2010
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